(4R,5S)-4-(4-acetylpiperazine-1-carbonyl)-4-benzyl-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)pyrrolidin-2-one;(4R,5S)-4-(4-acetylpiperazine-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-[(E)-hex-2-enyl]pyrrolidin-2-one;(4R,5S)-4-benzyl-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-hydroxypiperidine-1-carbonyl)pyrrolidin-2-one;(4R,5S)-4-benzyl-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]pyrrolidin-2-one;4-[(2S,3R)-3-benzyl-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carbaldehyde;(4R,5S)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(cyclopropylmethyl)-4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]pyrrolidin-2-one

C188H181Cl12F6N21O18 — CID 158092348

IUPAC(4R,5S)-4-(4-acetylpiperazine-1-carbonyl)-4-benzyl-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)pyrrolidin-2-one;(4R,5S)-4-(4-acetylpiperazine-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-[(E)-hex-2-enyl]pyrrolidin-2-one;(4R,5S)-4-benzyl-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-hydroxypiperidine-1-carbonyl)pyrrolidin-2-one;(4R,5S)-4-benzyl-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]pyrrolidin-2-one;4-[(2S,3R)-3-benzyl-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carbaldehyde;(4R,5S)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(cyclopropylmethyl)-4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]pyrrolidin-2-one
SMILESCC(=O)N1CCN(C(=O)[C@]2(Cc3ccccc3)CC(=O)N(Cc3ccc(Cl)c(F)c3)[C@H]2c2c[nH]c3cc(Cl)ccc23)CC1.CCC/C=C/C[C@@]1(C(=O)N2CCN(C(C)=O)CC2)CC(=O)N(Cc2ccc(Cl)c(F)c2)[C@H]1c1c[nH]c2cc(Cl)ccc12.O=C1C[C@@](CC2CC2)(C(=O)N2CC[C@H](O)C2)[C@H](c2c[nH]c3cc(Cl)ccc23)N1Cc1ccc(Cl)c(F)c1.O=C1C[C@@](Cc2ccccc2)(C(=O)N2CCC(O)CC2)[C@H](c2c[nH]c3cc(Cl)ccc23)N1Cc1ccc(Cl)c(F)c1.O=C1C[C@@](Cc2ccccc2)(C(=O)N2CC[C@H](O)C2)[C@H](c2c[nH]c3cc(Cl)ccc23)N1Cc1ccc(Cl)c(F)c1.O=CN1CCN(C(=O)[C@]2(Cc3ccccc3)CC(=O)N(Cc3ccc(Cl)c(F)c3)[C@H]2c2c[nH]c3cc(Cl)ccc23)CC1
InChIInChI=1S/C33H31Cl2FN4O3.C32H29Cl2FN4O3.C32H35Cl2FN4O3.C32H30Cl2FN3O3.C31H28Cl2FN3O3.C28H28Cl2FN3O3/c1-21(41)38-11-13-39(14-12-38)32(43)33(17-22-5-3-2-4-6-22)18-30(42)40(20-23-7-10-27(35)28(36)15-23)31(33)26-19-37-29-16-24(34)8-9-25(26)29;33-23-7-8-24-25(18-36-28(24)15-23)30-32(16-21-4-2-1-3-5-21,31(42)38-12-10-37(20-40)11-13-38)17-29(41)39(30)19-22-6-9-26(34)27(35)14-22;1-3-4-5-6-11-32(31(42)38-14-12-37(13-15-38)21(2)40)18-29(41)39(20-22-7-10-26(34)27(35)16-22)30(32)25-19-36-28-17-23(33)8-9-24(25)28;33-22-7-8-24-25(18-36-28(24)15-22)30-32(16-20-4-2-1-3-5-20,31(41)37-12-10-23(39)11-13-37)17-29(40)38(30)19-21-6-9-26(34)27(35)14-21;32-21-7-8-23-24(16-35-27(23)13-21)29-31(14-19-4-2-1-3-5-19,30(40)36-11-10-22(38)18-36)15-28(39)37(29)17-20-6-9-25(33)26(34)12-20;29-18-4-5-20-21(13-32-24(20)10-18)26-28(11-16-1-2-16,27(37)33-8-7-19(35)15-33)12-25(36)34(26)14-17-3-6-22(30)23(31)9-17/h2-10,15-16,19,31,37H,11-14,17-18,20H2,1H3;1-9,14-15,18,20,30,36H,10-13,16-17,19H2;5-10,16-17,19,30,36H,3-4,11-15,18,20H2,1-2H3;1-9,14-15,18,23,30,36,39H,10-13,16-17,19H2;1-9,12-13,16,22,29,35,38H,10-11,14-15,17-18H2;3-6,9-10,13,16,19,26,32,35H,1-2,7-8,11-12,14-15H2/b;;6-5+;;;/t31-,33+;3*30-,32+;22-,29-,31+;19-,26-,28+/m000000/s1
InChIKeyFOGLCAXJKWWKKO-FCFAJTCJSA-N
MW3562.07 g/mol
LogP35.81
Rot. Bonds39

About (4R,5S)-4-(4-acetylpiperazine-1-carbonyl)-4-benzyl-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)pyrrolidin-2-one;(4R,5S)-4-(4-acetylpiperazine-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-[(E)-hex-2-enyl]pyrrolidin-2-one;(4R,5S)-4-benzyl-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-hydroxypiperidine-1-carbonyl)pyrrolidin-2-one;(4R,5S)-4-benzyl-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]pyrrolidin-2-one;4-[(2S,3R)-3-benzyl-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carbaldehyde;(4R,5S)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(cyclopropylmethyl)-4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]pyrrolidin-2-one

(4R,5S)-4-(4-acetylpiperazine-1-carbonyl)-4-benzyl-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)pyrrolidin-2-one;(4R,5S)-4-(4-acetylpiperazine-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-[(E)-hex-2-enyl]pyrrolidin-2-one;(4R,5S)-4-benzyl-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-hydroxypiperidine-1-carbonyl)pyrrolidin-2-one;(4R,5S)-4-benzyl-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]pyrrolidin-2-one;4-[(2S,3R)-3-benzyl-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carbaldehyde;(4R,5S)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(cyclopropylmethyl)-4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]pyrrolidin-2-one (PubChem CID 158092348) has the molecular formula C188H181Cl12F6N21O18 and a molecular weight of 3562.07 g/mol. Its IUPAC name is (4R,5S)-4-(4-acetylpiperazine-1-carbonyl)-4-benzyl-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)pyrrolidin-2-one;(4R,5S)-4-(4-acetylpiperazine-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-[(E)-hex-2-enyl]pyrrolidin-2-one;(4R,5S)-4-benzyl-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-hydroxypiperidine-1-carbonyl)pyrrolidin-2-one;(4R,5S)-4-benzyl-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]pyrrolidin-2-one;4-[(2S,3R)-3-benzyl-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carbaldehyde;(4R,5S)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(cyclopropylmethyl)-4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4R,5S)-4-(4-acetylpiperazine-1-carbonyl)-4-benzyl-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)pyrrolidin-2-one;(4R,5S)-4-(4-acetylpiperazine-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-[(E)-hex-2-enyl]pyrrolidin-2-one;(4R,5S)-4-benzyl-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-hydroxypiperidine-1-carbonyl)pyrrolidin-2-one;(4R,5S)-4-benzyl-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]pyrrolidin-2-one;4-[(2S,3R)-3-benzyl-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carbaldehyde;(4R,5S)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(cyclopropylmethyl)-4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]pyrrolidin-2-one
PubChem CID158092348
Molecular FormulaC188H181Cl12F6N21O18
Molecular Weight3562.07 g/mol
Exact Mass3554.01
IUPAC Name(4R,5S)-4-(4-acetylpiperazine-1-carbonyl)-4-benzyl-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)pyrrolidin-2-one;(4R,5S)-4-(4-acetylpiperazine-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-[(E)-hex-2-enyl]pyrrolidin-2-one;(4R,5S)-4-benzyl-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-hydroxypiperidine-1-carbonyl)pyrrolidin-2-one;(4R,5S)-4-benzyl-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]pyrrolidin-2-one;4-[(2S,3R)-3-benzyl-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carbaldehyde;(4R,5S)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(cyclopropylmethyl)-4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]pyrrolidin-2-one
SMILESCC(=O)N1CCN(C(=O)[C@]2(Cc3ccccc3)CC(=O)N(Cc3ccc(Cl)c(F)c3)[C@H]2c2c[nH]c3cc(Cl)ccc23)CC1.CCC/C=C/C[C@@]1(C(=O)N2CCN(C(C)=O)CC2)CC(=O)N(Cc2ccc(Cl)c(F)c2)[C@H]1c1c[nH]c2cc(Cl)ccc12.O=C1C[C@@](CC2CC2)(C(=O)N2CC[C@H](O)C2)[C@H](c2c[nH]c3cc(Cl)ccc23)N1Cc1ccc(Cl)c(F)c1.O=C1C[C@@](Cc2ccccc2)(C(=O)N2CCC(O)CC2)[C@H](c2c[nH]c3cc(Cl)ccc23)N1Cc1ccc(Cl)c(F)c1.O=C1C[C@@](Cc2ccccc2)(C(=O)N2CC[C@H](O)C2)[C@H](c2c[nH]c3cc(Cl)ccc23)N1Cc1ccc(Cl)c(F)c1.O=CN1CCN(C(=O)[C@]2(Cc3ccccc3)CC(=O)N(Cc3ccc(Cl)c(F)c3)[C@H]2c2c[nH]c3cc(Cl)ccc23)CC1
InChIInChI=1S/C33H31Cl2FN4O3.C32H29Cl2FN4O3.C32H35Cl2FN4O3.C32H30Cl2FN3O3.C31H28Cl2FN3O3.C28H28Cl2FN3O3/c1-21(41)38-11-13-39(14-12-38)32(43)33(17-22-5-3-2-4-6-22)18-30(42)40(20-23-7-10-27(35)28(36)15-23)31(33)26-19-37-29-16-24(34)8-9-25(26)29;33-23-7-8-24-25(18-36-28(24)15-23)30-32(16-21-4-2-1-3-5-21,31(42)38-12-10-37(20-40)11-13-38)17-29(41)39(30)19-22-6-9-26(34)27(35)14-22;1-3-4-5-6-11-32(31(42)38-14-12-37(13-15-38)21(2)40)18-29(41)39(20-22-7-10-26(34)27(35)16-22)30(32)25-19-36-28-17-23(33)8-9-24(25)28;33-22-7-8-24-25(18-36-28(24)15-22)30-32(16-20-4-2-1-3-5-20,31(41)37-12-10-23(39)11-13-37)17-29(40)38(30)19-21-6-9-26(34)27(35)14-21;32-21-7-8-23-24(16-35-27(23)13-21)29-31(14-19-4-2-1-3-5-19,30(40)36-11-10-22(38)18-36)15-28(39)37(29)17-20-6-9-25(33)26(34)12-20;29-18-4-5-20-21(13-32-24(20)10-18)26-28(11-16-1-2-16,27(37)33-8-7-19(35)15-33)12-25(36)34(26)14-17-3-6-22(30)23(31)9-17/h2-10,15-16,19,31,37H,11-14,17-18,20H2,1H3;1-9,14-15,18,20,30,36H,10-13,16-17,19H2;5-10,16-17,19,30,36H,3-4,11-15,18,20H2,1-2H3;1-9,14-15,18,23,30,36,39H,10-13,16-17,19H2;1-9,12-13,16,22,29,35,38H,10-11,14-15,17-18H2;3-6,9-10,13,16,19,26,32,35H,1-2,7-8,11-12,14-15H2/b;;6-5+;;;/t31-,33+;3*30-,32+;22-,29-,31+;19-,26-,28+/m000000/s1
InChIKeyFOGLCAXJKWWKKO-FCFAJTCJSA-N
XLogP35.81
TPSA460.08 Ų
H-Bond Donors9
H-Bond Acceptors18
Rotatable Bonds39
Heavy Atoms245
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003562.07
LogP ≤ 535.81
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1018

Analyze (4R,5S)-4-(4-acetylpiperazine-1-carbonyl)-4-benzyl-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)pyrrolidin-2-one;(4R,5S)-4-(4-acetylpiperazine-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-[(E)-hex-2-enyl]pyrrolidin-2-one;(4R,5S)-4-benzyl-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-hydroxypiperidine-1-carbonyl)pyrrolidin-2-one;(4R,5S)-4-benzyl-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]pyrrolidin-2-one;4-[(2S,3R)-3-benzyl-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carbaldehyde;(4R,5S)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(cyclopropylmethyl)-4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-(4-acetylpiperazine-1-carbonyl)-4-benzyl-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)pyrrolidin-2-one;(4R,5S)-4-(4-acetylpiperazine-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-[(E)-hex-2-enyl]pyrrolidin-2-one;(4R,5S)-4-benzyl-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-hydroxypiperidine-1-carbonyl)pyrrolidin-2-one;(4R,5S)-4-benzyl-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]pyrrolidin-2-one;4-[(2S,3R)-3-benzyl-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carbaldehyde;(4R,5S)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(cyclopropylmethyl)-4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]pyrrolidin-2-one?
The IUPAC name of (4R,5S)-4-(4-acetylpiperazine-1-carbonyl)-4-benzyl-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)pyrrolidin-2-one;(4R,5S)-4-(4-acetylpiperazine-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-[(E)-hex-2-enyl]pyrrolidin-2-one;(4R,5S)-4-benzyl-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-hydroxypiperidine-1-carbonyl)pyrrolidin-2-one;(4R,5S)-4-benzyl-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]pyrrolidin-2-one;4-[(2S,3R)-3-benzyl-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carbaldehyde;(4R,5S)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(cyclopropylmethyl)-4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]pyrrolidin-2-one (CID 158092348) is (4R,5S)-4-(4-acetylpiperazine-1-carbonyl)-4-benzyl-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)pyrrolidin-2-one;(4R,5S)-4-(4-acetylpiperazine-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-[(E)-hex-2-enyl]pyrrolidin-2-one;(4R,5S)-4-benzyl-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-hydroxypiperidine-1-carbonyl)pyrrolidin-2-one;(4R,5S)-4-benzyl-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]pyrrolidin-2-one;4-[(2S,3R)-3-benzyl-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carbaldehyde;(4R,5S)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(cyclopropylmethyl)-4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for (4R,5S)-4-(4-acetylpiperazine-1-carbonyl)-4-benzyl-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)pyrrolidin-2-one;(4R,5S)-4-(4-acetylpiperazine-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-[(E)-hex-2-enyl]pyrrolidin-2-one;(4R,5S)-4-benzyl-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-hydroxypiperidine-1-carbonyl)pyrrolidin-2-one;(4R,5S)-4-benzyl-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]pyrrolidin-2-one;4-[(2S,3R)-3-benzyl-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carbaldehyde;(4R,5S)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(cyclopropylmethyl)-4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]pyrrolidin-2-one?
The canonical SMILES for (4R,5S)-4-(4-acetylpiperazine-1-carbonyl)-4-benzyl-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)pyrrolidin-2-one;(4R,5S)-4-(4-acetylpiperazine-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-[(E)-hex-2-enyl]pyrrolidin-2-one;(4R,5S)-4-benzyl-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-hydroxypiperidine-1-carbonyl)pyrrolidin-2-one;(4R,5S)-4-benzyl-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]pyrrolidin-2-one;4-[(2S,3R)-3-benzyl-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carbaldehyde;(4R,5S)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(cyclopropylmethyl)-4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]pyrrolidin-2-one is CC(=O)N1CCN(C(=O)[C@]2(Cc3ccccc3)CC(=O)N(Cc3ccc(Cl)c(F)c3)[C@H]2c2c[nH]c3cc(Cl)ccc23)CC1.CCC/C=C/C[C@@]1(C(=O)N2CCN(C(C)=O)CC2)CC(=O)N(Cc2ccc(Cl)c(F)c2)[C@H]1c1c[nH]c2cc(Cl)ccc12.O=C1C[C@@](CC2CC2)(C(=O)N2CC[C@H](O)C2)[C@H](c2c[nH]c3cc(Cl)ccc23)N1Cc1ccc(Cl)c(F)c1.O=C1C[C@@](Cc2ccccc2)(C(=O)N2CCC(O)CC2)[C@H](c2c[nH]c3cc(Cl)ccc23)N1Cc1ccc(Cl)c(F)c1.O=C1C[C@@](Cc2ccccc2)(C(=O)N2CC[C@H](O)C2)[C@H](c2c[nH]c3cc(Cl)ccc23)N1Cc1ccc(Cl)c(F)c1.O=CN1CCN(C(=O)[C@]2(Cc3ccccc3)CC(=O)N(Cc3ccc(Cl)c(F)c3)[C@H]2c2c[nH]c3cc(Cl)ccc23)CC1.
What is the InChIKey of (4R,5S)-4-(4-acetylpiperazine-1-carbonyl)-4-benzyl-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)pyrrolidin-2-one;(4R,5S)-4-(4-acetylpiperazine-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-[(E)-hex-2-enyl]pyrrolidin-2-one;(4R,5S)-4-benzyl-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-hydroxypiperidine-1-carbonyl)pyrrolidin-2-one;(4R,5S)-4-benzyl-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]pyrrolidin-2-one;4-[(2S,3R)-3-benzyl-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carbaldehyde;(4R,5S)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(cyclopropylmethyl)-4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]pyrrolidin-2-one?
The InChIKey is FOGLCAXJKWWKKO-FCFAJTCJSA-N. The full InChI is InChI=1S/C33H31Cl2FN4O3.C32H29Cl2FN4O3.C32H35Cl2FN4O3.C32H30Cl2FN3O3.C31H28Cl2FN3O3.C28H28Cl2FN3O3/c1-21(41)38-11-13-39(14-12-38)32(43)33(17-22-5-3-2-4-6-22)18-30(42)40(20-23-7-10-27(35)28(36)15-23)31(33)26-19-37-29-16-24(34)8-9-25(26)29;33-23-7-8-24-25(18-36-28(24)15-23)30-32(16-21-4-2-1-3-5-21,31(42)38-12-10-37(20-40)11-13-38)17-29(41)39(30)19-22-6-9-26(34)27(35)14-22;1-3-4-5-6-11-32(31(42)38-14-12-37(13-15-38)21(2)40)18-29(41)39(20-22-7-10-26(34)27(35)16-22)30(32)25-19-36-28-17-23(33)8-9-24(25)28;33-22-7-8-24-25(18-36-28(24)15-22)30-32(16-20-4-2-1-3-5-20,31(41)37-12-10-23(39)11-13-37)17-29(40)38(30)19-21-6-9-26(34)27(35)14-21;32-21-7-8-23-24(16-35-27(23)13-21)29-31(14-19-4-2-1-3-5-19,30(40)36-11-10-22(38)18-36)15-28(39)37(29)17-20-6-9-25(33)26(34)12-20;29-18-4-5-20-21(13-32-24(20)10-18)26-28(11-16-1-2-16,27(37)33-8-7-19(35)15-33)12-25(36)34(26)14-17-3-6-22(30)23(31)9-17/h2-10,15-16,19,31,37H,11-14,17-18,20H2,1H3;1-9,14-15,18,20,30,36H,10-13,16-17,19H2;5-10,16-17,19,30,36H,3-4,11-15,18,20H2,1-2H3;1-9,14-15,18,23,30,36,39H,10-13,16-17,19H2;1-9,12-13,16,22,29,35,38H,10-11,14-15,17-18H2;3-6,9-10,13,16,19,26,32,35H,1-2,7-8,11-12,14-15H2/b;;6-5+;;;/t31-,33+;3*30-,32+;22-,29-,31+;19-,26-,28+/m000000/s1.
What are the key properties of (4R,5S)-4-(4-acetylpiperazine-1-carbonyl)-4-benzyl-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)pyrrolidin-2-one;(4R,5S)-4-(4-acetylpiperazine-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-[(E)-hex-2-enyl]pyrrolidin-2-one;(4R,5S)-4-benzyl-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-hydroxypiperidine-1-carbonyl)pyrrolidin-2-one;(4R,5S)-4-benzyl-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]pyrrolidin-2-one;4-[(2S,3R)-3-benzyl-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carbaldehyde;(4R,5S)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(cyclopropylmethyl)-4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]pyrrolidin-2-one?
(4R,5S)-4-(4-acetylpiperazine-1-carbonyl)-4-benzyl-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)pyrrolidin-2-one;(4R,5S)-4-(4-acetylpiperazine-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-[(E)-hex-2-enyl]pyrrolidin-2-one;(4R,5S)-4-benzyl-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-hydroxypiperidine-1-carbonyl)pyrrolidin-2-one;(4R,5S)-4-benzyl-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]pyrrolidin-2-one;4-[(2S,3R)-3-benzyl-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carbaldehyde;(4R,5S)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(cyclopropylmethyl)-4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]pyrrolidin-2-one has a molecular weight of 3562.07 g/mol, XLogP of 35.81, 39 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-(4-acetylpiperazine-1-carbonyl)-4-benzyl-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)pyrrolidin-2-one;(4R,5S)-4-(4-acetylpiperazine-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-[(E)-hex-2-enyl]pyrrolidin-2-one;(4R,5S)-4-benzyl-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-hydroxypiperidine-1-carbonyl)pyrrolidin-2-one;(4R,5S)-4-benzyl-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]pyrrolidin-2-one;4-[(2S,3R)-3-benzyl-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carbaldehyde;(4R,5S)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(cyclopropylmethyl)-4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 158092348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).