3-amino-5-bromo-N-(4-chlorophenyl)-4-propan-2-yl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carboxamide;5-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-3-(2,5-dioxopyrrolidin-1-yl)-4-propan-2-yl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carboxamide;carbonyl difluoride;4-[[7-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-4-propan-2-yl-5-(1H-pyrazol-5-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-3-yl]amino]-4-oxobutanoic acid

C77H78Br2Cl3F6N11O11 — CID 167621120

About 3-amino-5-bromo-N-(4-chlorophenyl)-4-propan-2-yl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carboxamide;5-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-3-(2,5-dioxopyrrolidin-1-yl)-4-propan-2-yl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carboxamide;carbonyl difluoride;4-[[7-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-4-propan-2-yl-5-(1H-pyrazol-5-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-3-yl]amino]-4-oxobutanoic acid

3-amino-5-bromo-N-(4-chlorophenyl)-4-propan-2-yl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carboxamide;5-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-3-(2,5-dioxopyrrolidin-1-yl)-4-propan-2-yl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carboxamide;carbonyl difluoride;4-[[7-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-4-propan-2-yl-5-(1H-pyrazol-5-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-3-yl]amino]-4-oxobutanoic acid (PubChem CID 167621120) has the molecular formula C77H78Br2Cl3F6N11O11 and a molecular weight of 1713.69 g/mol. Its IUPAC name is 3-amino-5-bromo-N-(4-chlorophenyl)-4-propan-2-yl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carboxamide;5-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-3-(2,5-dioxopyrrolidin-1-yl)-4-propan-2-yl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carboxamide;carbonyl difluoride;4-[[7-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-4-propan-2-yl-5-(1H-pyrazol-5-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-3-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-amino-5-bromo-N-(4-chlorophenyl)-4-propan-2-yl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carboxamide;5-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-3-(2,5-dioxopyrrolidin-1-yl)-4-propan-2-yl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carboxamide;carbonyl difluoride;4-[[7-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-4-propan-2-yl-5-(1H-pyrazol-5-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-3-yl]amino]-4-oxobutanoic acid
• PubChem CID: 167621120
• Molecular Formula: C77H78Br2Cl3F6N11O11
• Molecular Weight: 1713.69 g/mol
• Exact Mass: 1709.32
• IUPAC Name: 3-amino-5-bromo-N-(4-chlorophenyl)-4-propan-2-yl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carboxamide;5-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-3-(2,5-dioxopyrrolidin-1-yl)-4-propan-2-yl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carboxamide;carbonyl difluoride;4-[[7-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-4-propan-2-yl-5-(1H-pyrazol-5-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-3-yl]amino]-4-oxobutanoic acid
• SMILES: CC(C)N1c2c(-c3ccn[nH]3)cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2C2CCC(NC(=O)CCC(=O)O)C21.CC(C)N1c2c(Br)cc(C(=O)Nc3ccc(Cl)cc3)cc2C2CCC(N)C21.CC(C)N1c2c(Br)cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2C2CCC(N3C(=O)CCC3=O)C21.O=C(F)F
• InChI: InChI=1S/C29H30ClF2N5O5.C26H25BrClF2N3O4.C21H23BrClN3O.CF2O/c1-15(2)37-26-20(19-7-8-23(27(19)37)35-24(38)9-10-25(39)40)13-16(14-21(26)22-11-12-33-36-22)28(41)34-17-3-5-18(6-4-17)42-29(30,31)32;1-13(2)32-23-18(17-7-8-20(24(17)32)33-21(34)9-10-22(33)35)11-14(12-19(23)27)25(36)31-15-3-5-16(6-4-15)37-26(28,29)30;1-11(2)26-19-16(15-7-8-18(24)20(15)26)9-12(10-17(19)22)21(27)25-14-5-3-13(23)4-6-14;2-1(3)4/h3-6,11-15,19,23,27H,7-10H2,1-2H3,(H,33,36)(H,34,41)(H,35,38)(H,39,40);3-6,11-13,17,20,24H,7-10H2,1-2H3,(H,31,36);3-6,9-11,15,18,20H,7-8,24H2,1-2H3,(H,25,27)
• InChIKey: MLHROUQDCNWXSO-UHFFFAOYSA-N
• XLogP: 17.38
• TPSA: 291.03 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1713.69
LogP ≤ 5	17.38
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-bromo-N-(4-chlorophenyl)-4-propan-2-yl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carboxamide;5-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-3-(2,5-dioxopyrrolidin-1-yl)-4-propan-2-yl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carboxamide;carbonyl difluoride;4-[[7-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-4-propan-2-yl-5-(1H-pyrazol-5-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-3-yl]amino]-4-oxobutanoic acid?

The IUPAC name of 3-amino-5-bromo-N-(4-chlorophenyl)-4-propan-2-yl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carboxamide;5-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-3-(2,5-dioxopyrrolidin-1-yl)-4-propan-2-yl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carboxamide;carbonyl difluoride;4-[[7-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-4-propan-2-yl-5-(1H-pyrazol-5-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-3-yl]amino]-4-oxobutanoic acid (CID 167621120) is 3-amino-5-bromo-N-(4-chlorophenyl)-4-propan-2-yl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carboxamide;5-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-3-(2,5-dioxopyrrolidin-1-yl)-4-propan-2-yl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carboxamide;carbonyl difluoride;4-[[7-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-4-propan-2-yl-5-(1H-pyrazol-5-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-3-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 3-amino-5-bromo-N-(4-chlorophenyl)-4-propan-2-yl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carboxamide;5-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-3-(2,5-dioxopyrrolidin-1-yl)-4-propan-2-yl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carboxamide;carbonyl difluoride;4-[[7-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-4-propan-2-yl-5-(1H-pyrazol-5-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-3-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for 3-amino-5-bromo-N-(4-chlorophenyl)-4-propan-2-yl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carboxamide;5-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-3-(2,5-dioxopyrrolidin-1-yl)-4-propan-2-yl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carboxamide;carbonyl difluoride;4-[[7-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-4-propan-2-yl-5-(1H-pyrazol-5-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-3-yl]amino]-4-oxobutanoic acid is CC(C)N1c2c(-c3ccn[nH]3)cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2C2CCC(NC(=O)CCC(=O)O)C21.CC(C)N1c2c(Br)cc(C(=O)Nc3ccc(Cl)cc3)cc2C2CCC(N)C21.CC(C)N1c2c(Br)cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2C2CCC(N3C(=O)CCC3=O)C21.O=C(F)F.

What is the InChIKey of 3-amino-5-bromo-N-(4-chlorophenyl)-4-propan-2-yl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carboxamide;5-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-3-(2,5-dioxopyrrolidin-1-yl)-4-propan-2-yl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carboxamide;carbonyl difluoride;4-[[7-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-4-propan-2-yl-5-(1H-pyrazol-5-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-3-yl]amino]-4-oxobutanoic acid?

The InChIKey is MLHROUQDCNWXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClF2N5O5.C26H25BrClF2N3O4.C21H23BrClN3O.CF2O/c1-15(2)37-26-20(19-7-8-23(27(19)37)35-24(38)9-10-25(39)40)13-16(14-21(26)22-11-12-33-36-22)28(41)34-17-3-5-18(6-4-17)42-29(30,31)32;1-13(2)32-23-18(17-7-8-20(24(17)32)33-21(34)9-10-22(33)35)11-14(12-19(23)27)25(36)31-15-3-5-16(6-4-15)37-26(28,29)30;1-11(2)26-19-16(15-7-8-18(24)20(15)26)9-12(10-17(19)22)21(27)25-14-5-3-13(23)4-6-14;2-1(3)4/h3-6,11-15,19,23,27H,7-10H2,1-2H3,(H,33,36)(H,34,41)(H,35,38)(H,39,40);3-6,11-13,17,20,24H,7-10H2,1-2H3,(H,31,36);3-6,9-11,15,18,20H,7-8,24H2,1-2H3,(H,25,27);.

What are the key properties of 3-amino-5-bromo-N-(4-chlorophenyl)-4-propan-2-yl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carboxamide;5-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-3-(2,5-dioxopyrrolidin-1-yl)-4-propan-2-yl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carboxamide;carbonyl difluoride;4-[[7-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-4-propan-2-yl-5-(1H-pyrazol-5-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-3-yl]amino]-4-oxobutanoic acid?

3-amino-5-bromo-N-(4-chlorophenyl)-4-propan-2-yl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carboxamide;5-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-3-(2,5-dioxopyrrolidin-1-yl)-4-propan-2-yl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carboxamide;carbonyl difluoride;4-[[7-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-4-propan-2-yl-5-(1H-pyrazol-5-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-3-yl]amino]-4-oxobutanoic acid has a molecular weight of 1713.69 g/mol, XLogP of 17.38, 19 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-5-bromo-N-(4-chlorophenyl)-4-propan-2-yl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carboxamide;5-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-3-(2,5-dioxopyrrolidin-1-yl)-4-propan-2-yl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carboxamide;carbonyl difluoride;4-[[7-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-4-propan-2-yl-5-(1H-pyrazol-5-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-3-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 167621120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).