2-[3-acetyl-5-(4-acetylpiperazin-1-yl)indol-1-yl]acetic acid;(2S,4R)-1-[2-[3-acetyl-5-(4-acetylpiperazin-1-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;acetyl chloride;5-bromo-1H-indene;1-(6-bromo-3H-inden-1-yl)ethanone;tert-butyl 2-[3-acetyl-5-(4-acetylpiperazin-1-yl)indol-1-yl]acetate;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;tert-butyl 4-[3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-5-yl]piperazine-1-carboxylate;tert-butyl 2-(3-acetyl-5-piperazin-1-ylindol-1-yl)acetate;tert-butyl 2-bromoacetate;tert-butyl piperidine-1-carboxylate;(2S,4R)-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride

C191H229Br4Cl4F4N21O30 — CID 160935724

IUPAC2-[3-acetyl-5-(4-acetylpiperazin-1-yl)indol-1-yl]acetic acid;(2S,4R)-1-[2-[3-acetyl-5-(4-acetylpiperazin-1-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;acetyl chloride;5-bromo-1H-indene;1-(6-bromo-3H-inden-1-yl)ethanone;tert-butyl 2-[3-acetyl-5-(4-acetylpiperazin-1-yl)indol-1-yl]acetate;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;tert-butyl 4-[3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-5-yl]piperazine-1-carboxylate;tert-butyl 2-(3-acetyl-5-piperazin-1-ylindol-1-yl)acetate;tert-butyl 2-bromoacetate;tert-butyl piperidine-1-carboxylate;(2S,4R)-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride
SMILESBrc1ccc2c(c1)C=CC2.CC(=O)C1=CCc2ccc(Br)cc21.CC(=O)Cl.CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(N3CCN(C(C)=O)CC3)cc12.CC(=O)c1cn(CC(=O)O)c2ccc(N3CCN(C(C)=O)CC3)cc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2ccc(Br)cc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2ccc(N3CCN(C(C)=O)CC3)cc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2ccc(N3CCNCC3)cc12.CC(C)(C)OC(=O)CBr.CC(C)(C)OC(=O)N1CCCCC1.Cl.O=C(Nc1cccc(-c2ccccc2Cl)c1F)[C@@H]1C[C@@H](F)CN1
InChIInChI=1S/C35H34ClF2N5O4.C25H35N3O5.C22H29N3O4.C20H27N3O3.C18H21N3O4.C17H15ClF2N2O.C16H18BrNO3.C11H9BrO.C10H19NO2.C9H7Br.C6H11BrO2.C2H3ClO.ClH/c1-21(44)28-19-42(31-11-10-24(17-27(28)31)41-14-12-40(13-15-41)22(2)45)20-33(46)43-18-23(37)16-32(43)35(47)39-30-9-5-7-26(34(30)38)25-6-3-4-8-29(25)36;1-17(29)20-15-28(16-22(30)32-24(2,3)4)21-9-8-18(14-19(20)21)26-10-12-27(13-11-26)23(31)33-25(5,6)7;1-15(26)19-13-25(14-21(28)29-22(3,4)5)20-7-6-17(12-18(19)20)24-10-8-23(9-11-24)16(2)27;1-14(24)17-12-23(13-19(25)26-20(2,3)4)18-6-5-15(11-16(17)18)22-9-7-21-8-10-22;1-12(22)16-10-21(11-18(24)25)17-4-3-14(9-15(16)17)20-7-5-19(6-8-20)13(2)23;18-13-6-2-1-4-11(13)12-5-3-7-14(16(12)20)22-17(23)15-8-10(19)9-21-15;1-10(19)13-8-18(9-15(20)21-16(2,3)4)14-6-5-11(17)7-12(13)14;1-7(13)10-5-3-8-2-4-9(12)6-11(8)10;1-10(2,3)13-9(12)11-7-5-4-6-8-11;10-9-5-4-7-2-1-3-8(7)6-9;1-6(2,3)9-5(8)4-7;1-2(3)4;/h3-11,17,19,23,32H,12-16,18,20H2,1-2H3,(H,39,47);8-9,14-15H,10-13,16H2,1-7H3;6-7,12-13H,8-11,14H2,1-5H3;5-6,11-12,21H,7-10,13H2,1-4H3;3-4,9-10H,5-8,11H2,1-2H3,(H,24,25);1-7,10,15,21H,8-9H2,(H,22,23);5-8H,9H2,1-4H3;2,4-6H,3H2,1H3;4-8H2,1-3H3;1,3-6H,2H2;4H2,1-3H3;1H3;1H/t23-,32+;;;;;10-,15+;;;;;;;/m1....1......./s1
InChIKeyPGSMCZVCWJWODO-UGNFERFASA-N
MW3836.47 g/mol
LogP35.89
Rot. Bonds31

About 2-[3-acetyl-5-(4-acetylpiperazin-1-yl)indol-1-yl]acetic acid;(2S,4R)-1-[2-[3-acetyl-5-(4-acetylpiperazin-1-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;acetyl chloride;5-bromo-1H-indene;1-(6-bromo-3H-inden-1-yl)ethanone;tert-butyl 2-[3-acetyl-5-(4-acetylpiperazin-1-yl)indol-1-yl]acetate;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;tert-butyl 4-[3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-5-yl]piperazine-1-carboxylate;tert-butyl 2-(3-acetyl-5-piperazin-1-ylindol-1-yl)acetate;tert-butyl 2-bromoacetate;tert-butyl piperidine-1-carboxylate;(2S,4R)-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride

2-[3-acetyl-5-(4-acetylpiperazin-1-yl)indol-1-yl]acetic acid;(2S,4R)-1-[2-[3-acetyl-5-(4-acetylpiperazin-1-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;acetyl chloride;5-bromo-1H-indene;1-(6-bromo-3H-inden-1-yl)ethanone;tert-butyl 2-[3-acetyl-5-(4-acetylpiperazin-1-yl)indol-1-yl]acetate;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;tert-butyl 4-[3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-5-yl]piperazine-1-carboxylate;tert-butyl 2-(3-acetyl-5-piperazin-1-ylindol-1-yl)acetate;tert-butyl 2-bromoacetate;tert-butyl piperidine-1-carboxylate;(2S,4R)-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride (PubChem CID 160935724) has the molecular formula C191H229Br4Cl4F4N21O30 and a molecular weight of 3836.47 g/mol. Its IUPAC name is 2-[3-acetyl-5-(4-acetylpiperazin-1-yl)indol-1-yl]acetic acid;(2S,4R)-1-[2-[3-acetyl-5-(4-acetylpiperazin-1-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;acetyl chloride;5-bromo-1H-indene;1-(6-bromo-3H-inden-1-yl)ethanone;tert-butyl 2-[3-acetyl-5-(4-acetylpiperazin-1-yl)indol-1-yl]acetate;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;tert-butyl 4-[3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-5-yl]piperazine-1-carboxylate;tert-butyl 2-(3-acetyl-5-piperazin-1-ylindol-1-yl)acetate;tert-butyl 2-bromoacetate;tert-butyl piperidine-1-carboxylate;(2S,4R)-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name2-[3-acetyl-5-(4-acetylpiperazin-1-yl)indol-1-yl]acetic acid;(2S,4R)-1-[2-[3-acetyl-5-(4-acetylpiperazin-1-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;acetyl chloride;5-bromo-1H-indene;1-(6-bromo-3H-inden-1-yl)ethanone;tert-butyl 2-[3-acetyl-5-(4-acetylpiperazin-1-yl)indol-1-yl]acetate;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;tert-butyl 4-[3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-5-yl]piperazine-1-carboxylate;tert-butyl 2-(3-acetyl-5-piperazin-1-ylindol-1-yl)acetate;tert-butyl 2-bromoacetate;tert-butyl piperidine-1-carboxylate;(2S,4R)-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride
PubChem CID160935724
Molecular FormulaC191H229Br4Cl4F4N21O30
Molecular Weight3836.47 g/mol
Exact Mass3828.25
IUPAC Name2-[3-acetyl-5-(4-acetylpiperazin-1-yl)indol-1-yl]acetic acid;(2S,4R)-1-[2-[3-acetyl-5-(4-acetylpiperazin-1-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;acetyl chloride;5-bromo-1H-indene;1-(6-bromo-3H-inden-1-yl)ethanone;tert-butyl 2-[3-acetyl-5-(4-acetylpiperazin-1-yl)indol-1-yl]acetate;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;tert-butyl 4-[3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-5-yl]piperazine-1-carboxylate;tert-butyl 2-(3-acetyl-5-piperazin-1-ylindol-1-yl)acetate;tert-butyl 2-bromoacetate;tert-butyl piperidine-1-carboxylate;(2S,4R)-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride
SMILESBrc1ccc2c(c1)C=CC2.CC(=O)C1=CCc2ccc(Br)cc21.CC(=O)Cl.CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(N3CCN(C(C)=O)CC3)cc12.CC(=O)c1cn(CC(=O)O)c2ccc(N3CCN(C(C)=O)CC3)cc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2ccc(Br)cc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2ccc(N3CCN(C(C)=O)CC3)cc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2ccc(N3CCNCC3)cc12.CC(C)(C)OC(=O)CBr.CC(C)(C)OC(=O)N1CCCCC1.Cl.O=C(Nc1cccc(-c2ccccc2Cl)c1F)[C@@H]1C[C@@H](F)CN1
InChIInChI=1S/C35H34ClF2N5O4.C25H35N3O5.C22H29N3O4.C20H27N3O3.C18H21N3O4.C17H15ClF2N2O.C16H18BrNO3.C11H9BrO.C10H19NO2.C9H7Br.C6H11BrO2.C2H3ClO.ClH/c1-21(44)28-19-42(31-11-10-24(17-27(28)31)41-14-12-40(13-15-41)22(2)45)20-33(46)43-18-23(37)16-32(43)35(47)39-30-9-5-7-26(34(30)38)25-6-3-4-8-29(25)36;1-17(29)20-15-28(16-22(30)32-24(2,3)4)21-9-8-18(14-19(20)21)26-10-12-27(13-11-26)23(31)33-25(5,6)7;1-15(26)19-13-25(14-21(28)29-22(3,4)5)20-7-6-17(12-18(19)20)24-10-8-23(9-11-24)16(2)27;1-14(24)17-12-23(13-19(25)26-20(2,3)4)18-6-5-15(11-16(17)18)22-9-7-21-8-10-22;1-12(22)16-10-21(11-18(24)25)17-4-3-14(9-15(16)17)20-7-5-19(6-8-20)13(2)23;18-13-6-2-1-4-11(13)12-5-3-7-14(16(12)20)22-17(23)15-8-10(19)9-21-15;1-10(19)13-8-18(9-15(20)21-16(2,3)4)14-6-5-11(17)7-12(13)14;1-7(13)10-5-3-8-2-4-9(12)6-11(8)10;1-10(2,3)13-9(12)11-7-5-4-6-8-11;10-9-5-4-7-2-1-3-8(7)6-9;1-6(2,3)9-5(8)4-7;1-2(3)4;/h3-11,17,19,23,32H,12-16,18,20H2,1-2H3,(H,39,47);8-9,14-15H,10-13,16H2,1-7H3;6-7,12-13H,8-11,14H2,1-5H3;5-6,11-12,21H,7-10,13H2,1-4H3;3-4,9-10H,5-8,11H2,1-2H3,(H,24,25);1-7,10,15,21H,8-9H2,(H,22,23);5-8H,9H2,1-4H3;2,4-6H,3H2,1H3;4-8H2,1-3H3;1,3-6H,2H2;4H2,1-3H3;1H3;1H/t23-,32+;;;;;10-,15+;;;;;;;/m1....1......./s1
InChIKeyPGSMCZVCWJWODO-UGNFERFASA-N
XLogP35.89
TPSA573.72 Ų
H-Bond Donors5
H-Bond Acceptors42
Rotatable Bonds31
Heavy Atoms254
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003836.47
LogP ≤ 535.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1042

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-[3-acetyl-5-(4-acetylpiperazin-1-yl)indol-1-yl]acetic acid;(2S,4R)-1-[2-[3-acetyl-5-(4-acetylpiperazin-1-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;acetyl chloride;5-bromo-1H-indene;1-(6-bromo-3H-inden-1-yl)ethanone;tert-butyl 2-[3-acetyl-5-(4-acetylpiperazin-1-yl)indol-1-yl]acetate;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;tert-butyl 4-[3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-5-yl]piperazine-1-carboxylate;tert-butyl 2-(3-acetyl-5-piperazin-1-ylindol-1-yl)acetate;tert-butyl 2-bromoacetate;tert-butyl piperidine-1-carboxylate;(2S,4R)-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-acetyl-5-(4-acetylpiperazin-1-yl)indol-1-yl]acetic acid;(2S,4R)-1-[2-[3-acetyl-5-(4-acetylpiperazin-1-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;acetyl chloride;5-bromo-1H-indene;1-(6-bromo-3H-inden-1-yl)ethanone;tert-butyl 2-[3-acetyl-5-(4-acetylpiperazin-1-yl)indol-1-yl]acetate;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;tert-butyl 4-[3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-5-yl]piperazine-1-carboxylate;tert-butyl 2-(3-acetyl-5-piperazin-1-ylindol-1-yl)acetate;tert-butyl 2-bromoacetate;tert-butyl piperidine-1-carboxylate;(2S,4R)-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of 2-[3-acetyl-5-(4-acetylpiperazin-1-yl)indol-1-yl]acetic acid;(2S,4R)-1-[2-[3-acetyl-5-(4-acetylpiperazin-1-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;acetyl chloride;5-bromo-1H-indene;1-(6-bromo-3H-inden-1-yl)ethanone;tert-butyl 2-[3-acetyl-5-(4-acetylpiperazin-1-yl)indol-1-yl]acetate;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;tert-butyl 4-[3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-5-yl]piperazine-1-carboxylate;tert-butyl 2-(3-acetyl-5-piperazin-1-ylindol-1-yl)acetate;tert-butyl 2-bromoacetate;tert-butyl piperidine-1-carboxylate;(2S,4R)-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride (CID 160935724) is 2-[3-acetyl-5-(4-acetylpiperazin-1-yl)indol-1-yl]acetic acid;(2S,4R)-1-[2-[3-acetyl-5-(4-acetylpiperazin-1-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;acetyl chloride;5-bromo-1H-indene;1-(6-bromo-3H-inden-1-yl)ethanone;tert-butyl 2-[3-acetyl-5-(4-acetylpiperazin-1-yl)indol-1-yl]acetate;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;tert-butyl 4-[3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-5-yl]piperazine-1-carboxylate;tert-butyl 2-(3-acetyl-5-piperazin-1-ylindol-1-yl)acetate;tert-butyl 2-bromoacetate;tert-butyl piperidine-1-carboxylate;(2S,4R)-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for 2-[3-acetyl-5-(4-acetylpiperazin-1-yl)indol-1-yl]acetic acid;(2S,4R)-1-[2-[3-acetyl-5-(4-acetylpiperazin-1-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;acetyl chloride;5-bromo-1H-indene;1-(6-bromo-3H-inden-1-yl)ethanone;tert-butyl 2-[3-acetyl-5-(4-acetylpiperazin-1-yl)indol-1-yl]acetate;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;tert-butyl 4-[3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-5-yl]piperazine-1-carboxylate;tert-butyl 2-(3-acetyl-5-piperazin-1-ylindol-1-yl)acetate;tert-butyl 2-bromoacetate;tert-butyl piperidine-1-carboxylate;(2S,4R)-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for 2-[3-acetyl-5-(4-acetylpiperazin-1-yl)indol-1-yl]acetic acid;(2S,4R)-1-[2-[3-acetyl-5-(4-acetylpiperazin-1-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;acetyl chloride;5-bromo-1H-indene;1-(6-bromo-3H-inden-1-yl)ethanone;tert-butyl 2-[3-acetyl-5-(4-acetylpiperazin-1-yl)indol-1-yl]acetate;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;tert-butyl 4-[3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-5-yl]piperazine-1-carboxylate;tert-butyl 2-(3-acetyl-5-piperazin-1-ylindol-1-yl)acetate;tert-butyl 2-bromoacetate;tert-butyl piperidine-1-carboxylate;(2S,4R)-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride is Brc1ccc2c(c1)C=CC2.CC(=O)C1=CCc2ccc(Br)cc21.CC(=O)Cl.CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(N3CCN(C(C)=O)CC3)cc12.CC(=O)c1cn(CC(=O)O)c2ccc(N3CCN(C(C)=O)CC3)cc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2ccc(Br)cc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2ccc(N3CCN(C(C)=O)CC3)cc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2ccc(N3CCNCC3)cc12.CC(C)(C)OC(=O)CBr.CC(C)(C)OC(=O)N1CCCCC1.Cl.O=C(Nc1cccc(-c2ccccc2Cl)c1F)[C@@H]1C[C@@H](F)CN1.
What is the InChIKey of 2-[3-acetyl-5-(4-acetylpiperazin-1-yl)indol-1-yl]acetic acid;(2S,4R)-1-[2-[3-acetyl-5-(4-acetylpiperazin-1-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;acetyl chloride;5-bromo-1H-indene;1-(6-bromo-3H-inden-1-yl)ethanone;tert-butyl 2-[3-acetyl-5-(4-acetylpiperazin-1-yl)indol-1-yl]acetate;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;tert-butyl 4-[3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-5-yl]piperazine-1-carboxylate;tert-butyl 2-(3-acetyl-5-piperazin-1-ylindol-1-yl)acetate;tert-butyl 2-bromoacetate;tert-butyl piperidine-1-carboxylate;(2S,4R)-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is PGSMCZVCWJWODO-UGNFERFASA-N. The full InChI is InChI=1S/C35H34ClF2N5O4.C25H35N3O5.C22H29N3O4.C20H27N3O3.C18H21N3O4.C17H15ClF2N2O.C16H18BrNO3.C11H9BrO.C10H19NO2.C9H7Br.C6H11BrO2.C2H3ClO.ClH/c1-21(44)28-19-42(31-11-10-24(17-27(28)31)41-14-12-40(13-15-41)22(2)45)20-33(46)43-18-23(37)16-32(43)35(47)39-30-9-5-7-26(34(30)38)25-6-3-4-8-29(25)36;1-17(29)20-15-28(16-22(30)32-24(2,3)4)21-9-8-18(14-19(20)21)26-10-12-27(13-11-26)23(31)33-25(5,6)7;1-15(26)19-13-25(14-21(28)29-22(3,4)5)20-7-6-17(12-18(19)20)24-10-8-23(9-11-24)16(2)27;1-14(24)17-12-23(13-19(25)26-20(2,3)4)18-6-5-15(11-16(17)18)22-9-7-21-8-10-22;1-12(22)16-10-21(11-18(24)25)17-4-3-14(9-15(16)17)20-7-5-19(6-8-20)13(2)23;18-13-6-2-1-4-11(13)12-5-3-7-14(16(12)20)22-17(23)15-8-10(19)9-21-15;1-10(19)13-8-18(9-15(20)21-16(2,3)4)14-6-5-11(17)7-12(13)14;1-7(13)10-5-3-8-2-4-9(12)6-11(8)10;1-10(2,3)13-9(12)11-7-5-4-6-8-11;10-9-5-4-7-2-1-3-8(7)6-9;1-6(2,3)9-5(8)4-7;1-2(3)4;/h3-11,17,19,23,32H,12-16,18,20H2,1-2H3,(H,39,47);8-9,14-15H,10-13,16H2,1-7H3;6-7,12-13H,8-11,14H2,1-5H3;5-6,11-12,21H,7-10,13H2,1-4H3;3-4,9-10H,5-8,11H2,1-2H3,(H,24,25);1-7,10,15,21H,8-9H2,(H,22,23);5-8H,9H2,1-4H3;2,4-6H,3H2,1H3;4-8H2,1-3H3;1,3-6H,2H2;4H2,1-3H3;1H3;1H/t23-,32+;;;;;10-,15+;;;;;;;/m1....1......./s1.
What are the key properties of 2-[3-acetyl-5-(4-acetylpiperazin-1-yl)indol-1-yl]acetic acid;(2S,4R)-1-[2-[3-acetyl-5-(4-acetylpiperazin-1-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;acetyl chloride;5-bromo-1H-indene;1-(6-bromo-3H-inden-1-yl)ethanone;tert-butyl 2-[3-acetyl-5-(4-acetylpiperazin-1-yl)indol-1-yl]acetate;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;tert-butyl 4-[3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-5-yl]piperazine-1-carboxylate;tert-butyl 2-(3-acetyl-5-piperazin-1-ylindol-1-yl)acetate;tert-butyl 2-bromoacetate;tert-butyl piperidine-1-carboxylate;(2S,4R)-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride?
2-[3-acetyl-5-(4-acetylpiperazin-1-yl)indol-1-yl]acetic acid;(2S,4R)-1-[2-[3-acetyl-5-(4-acetylpiperazin-1-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;acetyl chloride;5-bromo-1H-indene;1-(6-bromo-3H-inden-1-yl)ethanone;tert-butyl 2-[3-acetyl-5-(4-acetylpiperazin-1-yl)indol-1-yl]acetate;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;tert-butyl 4-[3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-5-yl]piperazine-1-carboxylate;tert-butyl 2-(3-acetyl-5-piperazin-1-ylindol-1-yl)acetate;tert-butyl 2-bromoacetate;tert-butyl piperidine-1-carboxylate;(2S,4R)-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 3836.47 g/mol, XLogP of 35.89, 31 rotatable bonds, 5 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-acetyl-5-(4-acetylpiperazin-1-yl)indol-1-yl]acetic acid;(2S,4R)-1-[2-[3-acetyl-5-(4-acetylpiperazin-1-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;acetyl chloride;5-bromo-1H-indene;1-(6-bromo-3H-inden-1-yl)ethanone;tert-butyl 2-[3-acetyl-5-(4-acetylpiperazin-1-yl)indol-1-yl]acetate;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;tert-butyl 4-[3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-5-yl]piperazine-1-carboxylate;tert-butyl 2-(3-acetyl-5-piperazin-1-ylindol-1-yl)acetate;tert-butyl 2-bromoacetate;tert-butyl piperidine-1-carboxylate;(2S,4R)-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 160935724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).