6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidin-1-yl]-3-pyridinyl]-1H-indole-2-carboxamide

C40H37Cl2N9O — CID 71155201

IUPAC6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidin-1-yl]-3-pyridinyl]-1H-indole-2-carboxamide
SMILESCc1nnc(C)n1C1CCN(c2ncccc2NC(=O)c2[nH]c3cc(Cl)ccc3c2-c2c(-c3ccccc3)ncn2[C@@H](C)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C40H37Cl2N9O/c1-24(27-11-13-29(41)14-12-27)50-23-44-36(28-8-5-4-6-9-28)38(50)35-32-16-15-30(42)22-34(32)45-37(35)40(52)46-33-10-7-19-43-39(33)49-20-17-31(18-21-49)51-25(2)47-48-26(51)3/h4-16,19,22-24,31,45H,17-18,20-21H2,1-3H3,(H,46,52)/t24-/m0/s1
InChIKeyGWIATZOEUVJFMB-DEOSSOPVSA-N
MW730.70 g/mol
LogP9.31
Rot. Bonds8

About 6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidin-1-yl]-3-pyridinyl]-1H-indole-2-carboxamide

6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidin-1-yl]-3-pyridinyl]-1H-indole-2-carboxamide (PubChem CID 71155201) has the molecular formula C40H37Cl2N9O and a molecular weight of 730.70 g/mol. Its IUPAC name is 6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidin-1-yl]-3-pyridinyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidin-1-yl]-3-pyridinyl]-1H-indole-2-carboxamide
PubChem CID71155201
Molecular FormulaC40H37Cl2N9O
Molecular Weight730.70 g/mol
Exact Mass729.25
IUPAC Name6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidin-1-yl]-3-pyridinyl]-1H-indole-2-carboxamide
SMILESCc1nnc(C)n1C1CCN(c2ncccc2NC(=O)c2[nH]c3cc(Cl)ccc3c2-c2c(-c3ccccc3)ncn2[C@@H](C)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C40H37Cl2N9O/c1-24(27-11-13-29(41)14-12-27)50-23-44-36(28-8-5-4-6-9-28)38(50)35-32-16-15-30(42)22-34(32)45-37(35)40(52)46-33-10-7-19-43-39(33)49-20-17-31(18-21-49)51-25(2)47-48-26(51)3/h4-16,19,22-24,31,45H,17-18,20-21H2,1-3H3,(H,46,52)/t24-/m0/s1
InChIKeyGWIATZOEUVJFMB-DEOSSOPVSA-N
XLogP9.31
TPSA109.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.70
LogP ≤ 59.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidin-1-yl]-3-pyridinyl]-1H-indole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidin-1-yl]-3-pyridinyl]-1H-indole-2-carboxamide?
The IUPAC name of 6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidin-1-yl]-3-pyridinyl]-1H-indole-2-carboxamide (CID 71155201) is 6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidin-1-yl]-3-pyridinyl]-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-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidin-1-yl]-3-pyridinyl]-1H-indole-2-carboxamide?
The canonical SMILES for 6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidin-1-yl]-3-pyridinyl]-1H-indole-2-carboxamide is Cc1nnc(C)n1C1CCN(c2ncccc2NC(=O)c2[nH]c3cc(Cl)ccc3c2-c2c(-c3ccccc3)ncn2[C@@H](C)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidin-1-yl]-3-pyridinyl]-1H-indole-2-carboxamide?
The InChIKey is GWIATZOEUVJFMB-DEOSSOPVSA-N. The full InChI is InChI=1S/C40H37Cl2N9O/c1-24(27-11-13-29(41)14-12-27)50-23-44-36(28-8-5-4-6-9-28)38(50)35-32-16-15-30(42)22-34(32)45-37(35)40(52)46-33-10-7-19-43-39(33)49-20-17-31(18-21-49)51-25(2)47-48-26(51)3/h4-16,19,22-24,31,45H,17-18,20-21H2,1-3H3,(H,46,52)/t24-/m0/s1.
What are the key properties of 6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidin-1-yl]-3-pyridinyl]-1H-indole-2-carboxamide?
6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidin-1-yl]-3-pyridinyl]-1H-indole-2-carboxamide has a molecular weight of 730.70 g/mol, XLogP of 9.31, 8 rotatable bonds, 2 hydrogen bond donors, and 8 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-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidin-1-yl]-3-pyridinyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 71155201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).