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

C36H28Cl2N6O — CID 71155707

IUPACN-(2-benzylpyrazol-3-yl)-6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxamide
SMILESC[C@@H](c1ccc(Cl)cc1)n1cnc(-c2ccccc2)c1-c1c(C(=O)Nc2ccnn2Cc2ccccc2)[nH]c2cc(Cl)ccc12
InChIInChI=1S/C36H28Cl2N6O/c1-23(25-12-14-27(37)15-13-25)43-22-39-33(26-10-6-3-7-11-26)35(43)32-29-17-16-28(38)20-30(29)41-34(32)36(45)42-31-18-19-40-44(31)21-24-8-4-2-5-9-24/h2-20,22-23,41H,21H2,1H3,(H,42,45)/t23-/m0/s1
InChIKeyBGVXFXQCFRKPPI-QHCPKHFHSA-N
MW631.57 g/mol
LogP9.11
Rot. Bonds8

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

N-(2-benzylpyrazol-3-yl)-6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxamide (PubChem CID 71155707) has the molecular formula C36H28Cl2N6O and a molecular weight of 631.57 g/mol. Its IUPAC name is N-(2-benzylpyrazol-3-yl)-6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-(2-benzylpyrazol-3-yl)-6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxamide
PubChem CID71155707
Molecular FormulaC36H28Cl2N6O
Molecular Weight631.57 g/mol
Exact Mass630.17
IUPAC NameN-(2-benzylpyrazol-3-yl)-6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxamide
SMILESC[C@@H](c1ccc(Cl)cc1)n1cnc(-c2ccccc2)c1-c1c(C(=O)Nc2ccnn2Cc2ccccc2)[nH]c2cc(Cl)ccc12
InChIInChI=1S/C36H28Cl2N6O/c1-23(25-12-14-27(37)15-13-25)43-22-39-33(26-10-6-3-7-11-26)35(43)32-29-17-16-28(38)20-30(29)41-34(32)36(45)42-31-18-19-40-44(31)21-24-8-4-2-5-9-24/h2-20,22-23,41H,21H2,1H3,(H,42,45)/t23-/m0/s1
InChIKeyBGVXFXQCFRKPPI-QHCPKHFHSA-N
XLogP9.11
TPSA80.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.57
LogP ≤ 59.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-benzylpyrazol-3-yl)-6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxamide?
The IUPAC name of N-(2-benzylpyrazol-3-yl)-6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxamide (CID 71155707) is N-(2-benzylpyrazol-3-yl)-6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxamide.
What is the SMILES notation for N-(2-benzylpyrazol-3-yl)-6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxamide?
The canonical SMILES for N-(2-benzylpyrazol-3-yl)-6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxamide is C[C@@H](c1ccc(Cl)cc1)n1cnc(-c2ccccc2)c1-c1c(C(=O)Nc2ccnn2Cc2ccccc2)[nH]c2cc(Cl)ccc12.
What is the InChIKey of N-(2-benzylpyrazol-3-yl)-6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxamide?
The InChIKey is BGVXFXQCFRKPPI-QHCPKHFHSA-N. The full InChI is InChI=1S/C36H28Cl2N6O/c1-23(25-12-14-27(37)15-13-25)43-22-39-33(26-10-6-3-7-11-26)35(43)32-29-17-16-28(38)20-30(29)41-34(32)36(45)42-31-18-19-40-44(31)21-24-8-4-2-5-9-24/h2-20,22-23,41H,21H2,1H3,(H,42,45)/t23-/m0/s1.
What are the key properties of N-(2-benzylpyrazol-3-yl)-6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxamide?
N-(2-benzylpyrazol-3-yl)-6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxamide has a molecular weight of 631.57 g/mol, XLogP of 9.11, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzylpyrazol-3-yl)-6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 71155707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).