6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-(1-phenylpiperidin-4-yl)pyrazol-3-yl]-1H-indole-2-carboxamide

C40H35Cl2N7O — CID 123782672

IUPAC6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-(1-phenylpiperidin-4-yl)pyrazol-3-yl]-1H-indole-2-carboxamide
SMILESC[C@@H](c1ccc(Cl)cc1)n1cnc(-c2ccccc2)c1-c1c(C(=O)Nc2ccnn2C2CCN(c3ccccc3)CC2)[nH]c2cc(Cl)ccc12
InChIInChI=1S/C40H35Cl2N7O/c1-26(27-12-14-29(41)15-13-27)48-25-43-37(28-8-4-2-5-9-28)39(48)36-33-17-16-30(42)24-34(33)45-38(36)40(50)46-35-18-21-44-49(35)32-19-22-47(23-20-32)31-10-6-3-7-11-31/h2-18,21,24-26,32,45H,19-20,22-23H2,1H3,(H,46,50)/t26-/m0/s1
InChIKeyKSAUKLOFJKFCSO-SANMLTNESA-N
MW700.67 g/mol
LogP9.90
Rot. Bonds8

About 6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-(1-phenylpiperidin-4-yl)pyrazol-3-yl]-1H-indole-2-carboxamide

6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-(1-phenylpiperidin-4-yl)pyrazol-3-yl]-1H-indole-2-carboxamide (PubChem CID 123782672) has the molecular formula C40H35Cl2N7O and a molecular weight of 700.67 g/mol. Its IUPAC name is 6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-(1-phenylpiperidin-4-yl)pyrazol-3-yl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-(1-phenylpiperidin-4-yl)pyrazol-3-yl]-1H-indole-2-carboxamide
PubChem CID123782672
Molecular FormulaC40H35Cl2N7O
Molecular Weight700.67 g/mol
Exact Mass699.23
IUPAC Name6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-(1-phenylpiperidin-4-yl)pyrazol-3-yl]-1H-indole-2-carboxamide
SMILESC[C@@H](c1ccc(Cl)cc1)n1cnc(-c2ccccc2)c1-c1c(C(=O)Nc2ccnn2C2CCN(c3ccccc3)CC2)[nH]c2cc(Cl)ccc12
InChIInChI=1S/C40H35Cl2N7O/c1-26(27-12-14-29(41)15-13-27)48-25-43-37(28-8-4-2-5-9-28)39(48)36-33-17-16-30(42)24-34(33)45-38(36)40(50)46-35-18-21-44-49(35)32-19-22-47(23-20-32)31-10-6-3-7-11-31/h2-18,21,24-26,32,45H,19-20,22-23H2,1H3,(H,46,50)/t26-/m0/s1
InChIKeyKSAUKLOFJKFCSO-SANMLTNESA-N
XLogP9.90
TPSA83.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.67
LogP ≤ 59.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3S)-1-({6-chloro-3-[1-(4-chlorobenzyl)-4-phenyl-1H-imidazol-5-yl]-1H-indol-2-yl}carbonyl)pyrrolidin-3-yl]-N,N',N'-trimethylpropane-1,3-diamine
CID 24969086
1-(5-Chloro-2-Methylphenyl)-4-(Pyrrolo[2,1-F][1,2,4]triazin-4-Yl)-1h-Pyrrole-2-Carboxamide
CID 118129292
NNMT inhibitor 14 [PMID: 35904556]
CID 164946746
1-(5-Chloro-2-ethylphenyl)-4-pyrrolo[2,1-f][1,2,4]triazin-4-ylpyrrole-2-carboxamide
CID 73057444
3-[6-Chloro-1-(3-imidazol-1-ylpropyl)indol-3-yl]-4-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrrole-2,5-dione
CID 141451166
4-(1-methylpyrazol-4-yl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-indole-2-carboxamide
CID 155671005
N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-7-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide
CID 164627789
6-fluoro-N-(6-(4-(4-fluoro-phenyl)-1,2-dimethyl-1H-imidazol-5-yl)imidazo[1,2-b]pyridazin-2-yl)-1H-indole-2-carboxamide
CID 118538742
[6-chloro-3-[5-[(4-chlorophenyl)methyl]-3-phenylimidazol-4-yl]-1H-indol-2-yl]-[3-[3-(dimethylamino)propyl-methylamino]pyrrolidin-1-yl]methanone
CID 90667002
2,6-dichloro-N-[(2R)-8-methyl-2-(1-propan-2-yltriazol-4-yl)-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
CID 122193887
[6-chloro-3-[3-[(4-chlorophenyl)methyl]-5-(4-fluorophenyl)imidazol-4-yl]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 137660704
[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-(6-chloro-1H-indol-2-yl)methanone
CID 68005400

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-(1-phenylpiperidin-4-yl)pyrazol-3-yl]-1H-indole-2-carboxamide?
The IUPAC name of 6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-(1-phenylpiperidin-4-yl)pyrazol-3-yl]-1H-indole-2-carboxamide (CID 123782672) is 6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-(1-phenylpiperidin-4-yl)pyrazol-3-yl]-1H-indole-2-carboxamide.
What is the SMILES notation for 6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-(1-phenylpiperidin-4-yl)pyrazol-3-yl]-1H-indole-2-carboxamide?
The canonical SMILES for 6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-(1-phenylpiperidin-4-yl)pyrazol-3-yl]-1H-indole-2-carboxamide is C[C@@H](c1ccc(Cl)cc1)n1cnc(-c2ccccc2)c1-c1c(C(=O)Nc2ccnn2C2CCN(c3ccccc3)CC2)[nH]c2cc(Cl)ccc12.
What is the InChIKey of 6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-(1-phenylpiperidin-4-yl)pyrazol-3-yl]-1H-indole-2-carboxamide?
The InChIKey is KSAUKLOFJKFCSO-SANMLTNESA-N. The full InChI is InChI=1S/C40H35Cl2N7O/c1-26(27-12-14-29(41)15-13-27)48-25-43-37(28-8-4-2-5-9-28)39(48)36-33-17-16-30(42)24-34(33)45-38(36)40(50)46-35-18-21-44-49(35)32-19-22-47(23-20-32)31-10-6-3-7-11-31/h2-18,21,24-26,32,45H,19-20,22-23H2,1H3,(H,46,50)/t26-/m0/s1.
What are the key properties of 6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-(1-phenylpiperidin-4-yl)pyrazol-3-yl]-1H-indole-2-carboxamide?
6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-(1-phenylpiperidin-4-yl)pyrazol-3-yl]-1H-indole-2-carboxamide has a molecular weight of 700.67 g/mol, XLogP of 9.90, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-(1-phenylpiperidin-4-yl)pyrazol-3-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 123782672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).