2-(3-acetyl-5-methoxycarbonylindol-1-yl)acetic acid;tert-butyl 2-bromoacetate;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;methyl 3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylate;methyl 3-acetyl-1H-indene-5-carboxylate;methyl 3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-5-carboxylate;methyl 1H-indene-5-carboxylate

C100H104BrCl2F4N7O23 — CID 160768547

IUPAC2-(3-acetyl-5-methoxycarbonylindol-1-yl)acetic acid;tert-butyl 2-bromoacetate;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;methyl 3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylate;methyl 3-acetyl-1H-indene-5-carboxylate;methyl 3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-5-carboxylate;methyl 1H-indene-5-carboxylate
SMILESCC(C)(C)OC(=O)CBr.COC(=O)c1ccc2c(c1)C(C(C)=O)=CC2.COC(=O)c1ccc2c(c1)C=CC2.COC(=O)c1ccc2c(c1)c(C(C)=O)cn2CC(=O)N1C[C@H](F)C[C@H]1C(=O)NCc1cccc(Cl)c1F.COC(=O)c1ccc2c(c1)c(C(C)=O)cn2CC(=O)O.COC(=O)c1ccc2c(c1)c(C(C)=O)cn2CC(=O)OC(C)(C)C.O=C(NCc1cccc(Cl)c1F)[C@@H]1C[C@@H](F)CN1
InChIInChI=1S/C26H24ClF2N3O5.C18H21NO5.C14H13NO5.C13H12O3.C12H13ClF2N2O.C11H10O2.C6H11BrO2/c1-14(33)19-12-31(21-7-6-15(8-18(19)21)26(36)37-2)13-23(34)32-11-17(28)9-22(32)25(35)30-10-16-4-3-5-20(27)24(16)29;1-11(20)14-9-19(10-16(21)24-18(2,3)4)15-7-6-12(8-13(14)15)17(22)23-5;1-8(16)11-6-15(7-13(17)18)12-4-3-9(5-10(11)12)14(19)20-2;1-8(14)11-6-5-9-3-4-10(7-12(9)11)13(15)16-2;13-9-3-1-2-7(11(9)15)5-17-12(18)10-4-8(14)6-16-10;1-13-11(12)10-6-5-8-3-2-4-9(8)7-10;1-6(2,3)9-5(8)4-7/h3-8,12,17,22H,9-11,13H2,1-2H3,(H,30,35);6-9H,10H2,1-5H3;3-6H,7H2,1-2H3,(H,17,18);3-4,6-7H,5H2,1-2H3;1-3,8,10,16H,4-6H2,(H,17,18);2,4-7H,3H2,1H3;4H2,1-3H3/t17-,22+;;;;8-,10+;;/m1...1../s1
InChIKeyRYZVWPQHDJVFRW-NBNPRISESA-N
MW1998.76 g/mol
LogP15.93
Rot. Bonds22

About 2-(3-acetyl-5-methoxycarbonylindol-1-yl)acetic acid;tert-butyl 2-bromoacetate;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;methyl 3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylate;methyl 3-acetyl-1H-indene-5-carboxylate;methyl 3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-5-carboxylate;methyl 1H-indene-5-carboxylate

2-(3-acetyl-5-methoxycarbonylindol-1-yl)acetic acid;tert-butyl 2-bromoacetate;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;methyl 3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylate;methyl 3-acetyl-1H-indene-5-carboxylate;methyl 3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-5-carboxylate;methyl 1H-indene-5-carboxylate (PubChem CID 160768547) has the molecular formula C100H104BrCl2F4N7O23 and a molecular weight of 1998.76 g/mol. Its IUPAC name is 2-(3-acetyl-5-methoxycarbonylindol-1-yl)acetic acid;tert-butyl 2-bromoacetate;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;methyl 3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylate;methyl 3-acetyl-1H-indene-5-carboxylate;methyl 3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-5-carboxylate;methyl 1H-indene-5-carboxylate.

Molecular Properties

Compound Name2-(3-acetyl-5-methoxycarbonylindol-1-yl)acetic acid;tert-butyl 2-bromoacetate;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;methyl 3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylate;methyl 3-acetyl-1H-indene-5-carboxylate;methyl 3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-5-carboxylate;methyl 1H-indene-5-carboxylate
PubChem CID160768547
Molecular FormulaC100H104BrCl2F4N7O23
Molecular Weight1998.76 g/mol
Exact Mass1995.57
IUPAC Name2-(3-acetyl-5-methoxycarbonylindol-1-yl)acetic acid;tert-butyl 2-bromoacetate;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;methyl 3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylate;methyl 3-acetyl-1H-indene-5-carboxylate;methyl 3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-5-carboxylate;methyl 1H-indene-5-carboxylate
SMILESCC(C)(C)OC(=O)CBr.COC(=O)c1ccc2c(c1)C(C(C)=O)=CC2.COC(=O)c1ccc2c(c1)C=CC2.COC(=O)c1ccc2c(c1)c(C(C)=O)cn2CC(=O)N1C[C@H](F)C[C@H]1C(=O)NCc1cccc(Cl)c1F.COC(=O)c1ccc2c(c1)c(C(C)=O)cn2CC(=O)O.COC(=O)c1ccc2c(c1)c(C(C)=O)cn2CC(=O)OC(C)(C)C.O=C(NCc1cccc(Cl)c1F)[C@@H]1C[C@@H](F)CN1
InChIInChI=1S/C26H24ClF2N3O5.C18H21NO5.C14H13NO5.C13H12O3.C12H13ClF2N2O.C11H10O2.C6H11BrO2/c1-14(33)19-12-31(21-7-6-15(8-18(19)21)26(36)37-2)13-23(34)32-11-17(28)9-22(32)25(35)30-10-16-4-3-5-20(27)24(16)29;1-11(20)14-9-19(10-16(21)24-18(2,3)4)15-7-6-12(8-13(14)15)17(22)23-5;1-8(16)11-6-15(7-13(17)18)12-4-3-9(5-10(11)12)14(19)20-2;1-8(14)11-6-5-9-3-4-10(7-12(9)11)13(15)16-2;13-9-3-1-2-7(11(9)15)5-17-12(18)10-4-8(14)6-16-10;1-13-11(12)10-6-5-8-3-2-4-9(8)7-10;1-6(2,3)9-5(8)4-7/h3-8,12,17,22H,9-11,13H2,1-2H3,(H,30,35);6-9H,10H2,1-5H3;3-6H,7H2,1-2H3,(H,17,18);3-4,6-7H,5H2,1-2H3;1-3,8,10,16H,4-6H2,(H,17,18);2,4-7H,3H2,1H3;4H2,1-3H3/t17-,22+;;;;8-,10+;;/m1...1../s1
InChIKeyRYZVWPQHDJVFRW-NBNPRISESA-N
XLogP15.93
TPSA395.01 Ų
H-Bond Donors4
H-Bond Acceptors26
Rotatable Bonds22
Heavy Atoms137
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001998.76
LogP ≤ 515.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze 2-(3-acetyl-5-methoxycarbonylindol-1-yl)acetic acid;tert-butyl 2-bromoacetate;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;methyl 3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylate;methyl 3-acetyl-1H-indene-5-carboxylate;methyl 3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-5-carboxylate;methyl 1H-indene-5-carboxylate with MolForge

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Related Compounds

methyl 3-acetyl-1-[2-[(2R,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylate
CID 118341459
1-O-[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl] 4-O-tert-butyl piperazine-1,4-dicarboxylate
CID 123455068
[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]oxymethyl-methylphosphinic acid
CID 130318487
(2S,4R)-1-[2-(3-acetyl-5-diethoxyphosphorylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
CID 118322246
(2S,4R)-1-[2-(3-acetyl-5-cyanoindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
CID 144911858
[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]boronic acid
CID 140686577
[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl] 2-(3-acetyl-5-hydroxyindol-1-yl)acetate
CID 123170377
tert-butyl N-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]carbamate
CID 118322387
3-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]prop-2-ynoic acid
CID 118322896
1-[2-(3-acetyl-5-isocyanatoindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
CID 123402824
(2S,4R)-1-[2-(3-acetyl-5-isocyanatoindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
CID 118322376
cyclopropyl N-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]carbamate
CID 118330309

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetyl-5-methoxycarbonylindol-1-yl)acetic acid;tert-butyl 2-bromoacetate;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;methyl 3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylate;methyl 3-acetyl-1H-indene-5-carboxylate;methyl 3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-5-carboxylate;methyl 1H-indene-5-carboxylate?
The IUPAC name of 2-(3-acetyl-5-methoxycarbonylindol-1-yl)acetic acid;tert-butyl 2-bromoacetate;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;methyl 3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylate;methyl 3-acetyl-1H-indene-5-carboxylate;methyl 3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-5-carboxylate;methyl 1H-indene-5-carboxylate (CID 160768547) is 2-(3-acetyl-5-methoxycarbonylindol-1-yl)acetic acid;tert-butyl 2-bromoacetate;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;methyl 3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylate;methyl 3-acetyl-1H-indene-5-carboxylate;methyl 3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-5-carboxylate;methyl 1H-indene-5-carboxylate.
What is the SMILES notation for 2-(3-acetyl-5-methoxycarbonylindol-1-yl)acetic acid;tert-butyl 2-bromoacetate;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;methyl 3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylate;methyl 3-acetyl-1H-indene-5-carboxylate;methyl 3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-5-carboxylate;methyl 1H-indene-5-carboxylate?
The canonical SMILES for 2-(3-acetyl-5-methoxycarbonylindol-1-yl)acetic acid;tert-butyl 2-bromoacetate;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;methyl 3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylate;methyl 3-acetyl-1H-indene-5-carboxylate;methyl 3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-5-carboxylate;methyl 1H-indene-5-carboxylate is CC(C)(C)OC(=O)CBr.COC(=O)c1ccc2c(c1)C(C(C)=O)=CC2.COC(=O)c1ccc2c(c1)C=CC2.COC(=O)c1ccc2c(c1)c(C(C)=O)cn2CC(=O)N1C[C@H](F)C[C@H]1C(=O)NCc1cccc(Cl)c1F.COC(=O)c1ccc2c(c1)c(C(C)=O)cn2CC(=O)O.COC(=O)c1ccc2c(c1)c(C(C)=O)cn2CC(=O)OC(C)(C)C.O=C(NCc1cccc(Cl)c1F)[C@@H]1C[C@@H](F)CN1.
What is the InChIKey of 2-(3-acetyl-5-methoxycarbonylindol-1-yl)acetic acid;tert-butyl 2-bromoacetate;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;methyl 3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylate;methyl 3-acetyl-1H-indene-5-carboxylate;methyl 3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-5-carboxylate;methyl 1H-indene-5-carboxylate?
The InChIKey is RYZVWPQHDJVFRW-NBNPRISESA-N. The full InChI is InChI=1S/C26H24ClF2N3O5.C18H21NO5.C14H13NO5.C13H12O3.C12H13ClF2N2O.C11H10O2.C6H11BrO2/c1-14(33)19-12-31(21-7-6-15(8-18(19)21)26(36)37-2)13-23(34)32-11-17(28)9-22(32)25(35)30-10-16-4-3-5-20(27)24(16)29;1-11(20)14-9-19(10-16(21)24-18(2,3)4)15-7-6-12(8-13(14)15)17(22)23-5;1-8(16)11-6-15(7-13(17)18)12-4-3-9(5-10(11)12)14(19)20-2;1-8(14)11-6-5-9-3-4-10(7-12(9)11)13(15)16-2;13-9-3-1-2-7(11(9)15)5-17-12(18)10-4-8(14)6-16-10;1-13-11(12)10-6-5-8-3-2-4-9(8)7-10;1-6(2,3)9-5(8)4-7/h3-8,12,17,22H,9-11,13H2,1-2H3,(H,30,35);6-9H,10H2,1-5H3;3-6H,7H2,1-2H3,(H,17,18);3-4,6-7H,5H2,1-2H3;1-3,8,10,16H,4-6H2,(H,17,18);2,4-7H,3H2,1H3;4H2,1-3H3/t17-,22+;;;;8-,10+;;/m1...1../s1.
What are the key properties of 2-(3-acetyl-5-methoxycarbonylindol-1-yl)acetic acid;tert-butyl 2-bromoacetate;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;methyl 3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylate;methyl 3-acetyl-1H-indene-5-carboxylate;methyl 3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-5-carboxylate;methyl 1H-indene-5-carboxylate?
2-(3-acetyl-5-methoxycarbonylindol-1-yl)acetic acid;tert-butyl 2-bromoacetate;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;methyl 3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylate;methyl 3-acetyl-1H-indene-5-carboxylate;methyl 3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-5-carboxylate;methyl 1H-indene-5-carboxylate has a molecular weight of 1998.76 g/mol, XLogP of 15.93, 22 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetyl-5-methoxycarbonylindol-1-yl)acetic acid;tert-butyl 2-bromoacetate;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;methyl 3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylate;methyl 3-acetyl-1H-indene-5-carboxylate;methyl 3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-5-carboxylate;methyl 1H-indene-5-carboxylate is sourced from PubChem (CID 160768547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).