6-chloro-N-[(1S)-2-(4-cyclohexylpiperazin-1-yl)cyclohexyl]-3-[3-[(1S)-1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxamide

C42H47Cl3N6O — CID 71155592

IUPAC6-chloro-N-[(1S)-2-(4-cyclohexylpiperazin-1-yl)cyclohexyl]-3-[3-[(1S)-1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxamide
SMILESC[C@@H](c1ccc(Cl)cc1Cl)n1cnc(-c2ccccc2)c1-c1c(C(=O)N[C@H]2CCCCC2N2CCN(C3CCCCC3)CC2)[nH]c2cc(Cl)ccc12
InChIInChI=1S/C42H47Cl3N6O/c1-27(32-18-16-29(43)24-34(32)45)51-26-46-39(28-10-4-2-5-11-28)41(51)38-33-19-17-30(44)25-36(33)47-40(38)42(52)48-35-14-8-9-15-37(35)50-22-20-49(21-23-50)31-12-6-3-7-13-31/h2,4-5,10-11,16-19,24-27,31,35,37,47H,3,6-9,12-15,20-23H2,1H3,(H,48,52)/t27-,35-,37?/m0/s1
InChIKeyYNFHKZMTYZNECV-XJWZYWTDSA-N
MW758.24 g/mol
LogP10.26
Rot. Bonds8

About 6-chloro-N-[(1S)-2-(4-cyclohexylpiperazin-1-yl)cyclohexyl]-3-[3-[(1S)-1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxamide

6-chloro-N-[(1S)-2-(4-cyclohexylpiperazin-1-yl)cyclohexyl]-3-[3-[(1S)-1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxamide (PubChem CID 71155592) has the molecular formula C42H47Cl3N6O and a molecular weight of 758.24 g/mol. Its IUPAC name is 6-chloro-N-[(1S)-2-(4-cyclohexylpiperazin-1-yl)cyclohexyl]-3-[3-[(1S)-1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[(1S)-2-(4-cyclohexylpiperazin-1-yl)cyclohexyl]-3-[3-[(1S)-1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxamide
PubChem CID71155592
Molecular FormulaC42H47Cl3N6O
Molecular Weight758.24 g/mol
Exact Mass756.29
IUPAC Name6-chloro-N-[(1S)-2-(4-cyclohexylpiperazin-1-yl)cyclohexyl]-3-[3-[(1S)-1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxamide
SMILESC[C@@H](c1ccc(Cl)cc1Cl)n1cnc(-c2ccccc2)c1-c1c(C(=O)N[C@H]2CCCCC2N2CCN(C3CCCCC3)CC2)[nH]c2cc(Cl)ccc12
InChIInChI=1S/C42H47Cl3N6O/c1-27(32-18-16-29(43)24-34(32)45)51-26-46-39(28-10-4-2-5-11-28)41(51)38-33-19-17-30(44)25-36(33)47-40(38)42(52)48-35-14-8-9-15-37(35)50-22-20-49(21-23-50)31-12-6-3-7-13-31/h2,4-5,10-11,16-19,24-27,31,35,37,47H,3,6-9,12-15,20-23H2,1H3,(H,48,52)/t27-,35-,37?/m0/s1
InChIKeyYNFHKZMTYZNECV-XJWZYWTDSA-N
XLogP10.26
TPSA69.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.24
LogP ≤ 510.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(1S)-2-(4-cyclohexylpiperazin-1-yl)cyclohexyl]-3-[3-[(1S)-1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxamide?
The IUPAC name of 6-chloro-N-[(1S)-2-(4-cyclohexylpiperazin-1-yl)cyclohexyl]-3-[3-[(1S)-1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxamide (CID 71155592) is 6-chloro-N-[(1S)-2-(4-cyclohexylpiperazin-1-yl)cyclohexyl]-3-[3-[(1S)-1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxamide.
What is the SMILES notation for 6-chloro-N-[(1S)-2-(4-cyclohexylpiperazin-1-yl)cyclohexyl]-3-[3-[(1S)-1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxamide?
The canonical SMILES for 6-chloro-N-[(1S)-2-(4-cyclohexylpiperazin-1-yl)cyclohexyl]-3-[3-[(1S)-1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxamide is C[C@@H](c1ccc(Cl)cc1Cl)n1cnc(-c2ccccc2)c1-c1c(C(=O)N[C@H]2CCCCC2N2CCN(C3CCCCC3)CC2)[nH]c2cc(Cl)ccc12.
What is the InChIKey of 6-chloro-N-[(1S)-2-(4-cyclohexylpiperazin-1-yl)cyclohexyl]-3-[3-[(1S)-1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxamide?
The InChIKey is YNFHKZMTYZNECV-XJWZYWTDSA-N. The full InChI is InChI=1S/C42H47Cl3N6O/c1-27(32-18-16-29(43)24-34(32)45)51-26-46-39(28-10-4-2-5-11-28)41(51)38-33-19-17-30(44)25-36(33)47-40(38)42(52)48-35-14-8-9-15-37(35)50-22-20-49(21-23-50)31-12-6-3-7-13-31/h2,4-5,10-11,16-19,24-27,31,35,37,47H,3,6-9,12-15,20-23H2,1H3,(H,48,52)/t27-,35-,37?/m0/s1.
What are the key properties of 6-chloro-N-[(1S)-2-(4-cyclohexylpiperazin-1-yl)cyclohexyl]-3-[3-[(1S)-1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxamide?
6-chloro-N-[(1S)-2-(4-cyclohexylpiperazin-1-yl)cyclohexyl]-3-[3-[(1S)-1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxamide has a molecular weight of 758.24 g/mol, XLogP of 10.26, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(1S)-2-(4-cyclohexylpiperazin-1-yl)cyclohexyl]-3-[3-[(1S)-1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 71155592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).