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

C37H30Cl3N7O — CID 71476705

IUPAC6-chloro-N-(5-cyano-2-piperazin-1-ylphenyl)-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)Nc2cc(C#N)ccc2N2CCNCC2)[nH]c2cc(Cl)ccc12
InChIInChI=1S/C37H30Cl3N7O/c1-22(27-10-8-25(38)18-29(27)40)47-21-43-34(24-5-3-2-4-6-24)36(47)33-28-11-9-26(39)19-30(28)44-35(33)37(48)45-31-17-23(20-41)7-12-32(31)46-15-13-42-14-16-46/h2-12,17-19,21-22,42,44H,13-16H2,1H3,(H,45,48)/t22-/m0/s1
InChIKeyLFSPNRGHRGMNBH-QFIPXVFZSA-N
MW695.05 g/mol
LogP8.80
Rot. Bonds7

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

6-chloro-N-(5-cyano-2-piperazin-1-ylphenyl)-3-[3-[(1S)-1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxamide (PubChem CID 71476705) has the molecular formula C37H30Cl3N7O and a molecular weight of 695.05 g/mol. Its IUPAC name is 6-chloro-N-(5-cyano-2-piperazin-1-ylphenyl)-3-[3-[(1S)-1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name6-chloro-N-(5-cyano-2-piperazin-1-ylphenyl)-3-[3-[(1S)-1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxamide
PubChem CID71476705
Molecular FormulaC37H30Cl3N7O
Molecular Weight695.05 g/mol
Exact Mass693.16
IUPAC Name6-chloro-N-(5-cyano-2-piperazin-1-ylphenyl)-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)Nc2cc(C#N)ccc2N2CCNCC2)[nH]c2cc(Cl)ccc12
InChIInChI=1S/C37H30Cl3N7O/c1-22(27-10-8-25(38)18-29(27)40)47-21-43-34(24-5-3-2-4-6-24)36(47)33-28-11-9-26(39)19-30(28)44-35(33)37(48)45-31-17-23(20-41)7-12-32(31)46-15-13-42-14-16-46/h2-12,17-19,21-22,42,44H,13-16H2,1H3,(H,45,48)/t22-/m0/s1
InChIKeyLFSPNRGHRGMNBH-QFIPXVFZSA-N
XLogP8.80
TPSA101.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.05
LogP ≤ 58.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(5-cyano-2-piperazin-1-ylphenyl)-3-[3-[(1S)-1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxamide?
The IUPAC name of 6-chloro-N-(5-cyano-2-piperazin-1-ylphenyl)-3-[3-[(1S)-1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxamide (CID 71476705) is 6-chloro-N-(5-cyano-2-piperazin-1-ylphenyl)-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-(5-cyano-2-piperazin-1-ylphenyl)-3-[3-[(1S)-1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxamide?
The canonical SMILES for 6-chloro-N-(5-cyano-2-piperazin-1-ylphenyl)-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)Nc2cc(C#N)ccc2N2CCNCC2)[nH]c2cc(Cl)ccc12.
What is the InChIKey of 6-chloro-N-(5-cyano-2-piperazin-1-ylphenyl)-3-[3-[(1S)-1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxamide?
The InChIKey is LFSPNRGHRGMNBH-QFIPXVFZSA-N. The full InChI is InChI=1S/C37H30Cl3N7O/c1-22(27-10-8-25(38)18-29(27)40)47-21-43-34(24-5-3-2-4-6-24)36(47)33-28-11-9-26(39)19-30(28)44-35(33)37(48)45-31-17-23(20-41)7-12-32(31)46-15-13-42-14-16-46/h2-12,17-19,21-22,42,44H,13-16H2,1H3,(H,45,48)/t22-/m0/s1.
What are the key properties of 6-chloro-N-(5-cyano-2-piperazin-1-ylphenyl)-3-[3-[(1S)-1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxamide?
6-chloro-N-(5-cyano-2-piperazin-1-ylphenyl)-3-[3-[(1S)-1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxamide has a molecular weight of 695.05 g/mol, XLogP of 8.80, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(5-cyano-2-piperazin-1-ylphenyl)-3-[3-[(1S)-1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 71476705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).