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

C37H33Cl2N7O2 — CID 71155673

IUPACN-[2-(4-acetylpiperazin-1-yl)-3-pyridinyl]-6-chloro-3-[3-[1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxamide
SMILESCC(=O)N1CCN(c2ncccc2NC(=O)c2[nH]c3cc(Cl)ccc3c2-c2c(-c3ccccc3)ncn2C(C)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C37H33Cl2N7O2/c1-23(25-10-12-27(38)13-11-25)46-22-41-33(26-7-4-3-5-8-26)35(46)32-29-15-14-28(39)21-31(29)42-34(32)37(48)43-30-9-6-16-40-36(30)45-19-17-44(18-20-45)24(2)47/h3-16,21-23,42H,17-20H2,1-2H3,(H,43,48)
InChIKeyAOCRHBVUKGALGB-UHFFFAOYSA-N
MW678.62 g/mol
LogP7.93
Rot. Bonds7

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

N-[2-(4-acetylpiperazin-1-yl)-3-pyridinyl]-6-chloro-3-[3-[1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxamide (PubChem CID 71155673) has the molecular formula C37H33Cl2N7O2 and a molecular weight of 678.62 g/mol. Its IUPAC name is N-[2-(4-acetylpiperazin-1-yl)-3-pyridinyl]-6-chloro-3-[3-[1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4-acetylpiperazin-1-yl)-3-pyridinyl]-6-chloro-3-[3-[1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxamide
PubChem CID71155673
Molecular FormulaC37H33Cl2N7O2
Molecular Weight678.62 g/mol
Exact Mass677.21
IUPAC NameN-[2-(4-acetylpiperazin-1-yl)-3-pyridinyl]-6-chloro-3-[3-[1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxamide
SMILESCC(=O)N1CCN(c2ncccc2NC(=O)c2[nH]c3cc(Cl)ccc3c2-c2c(-c3ccccc3)ncn2C(C)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C37H33Cl2N7O2/c1-23(25-10-12-27(38)13-11-25)46-22-41-33(26-7-4-3-5-8-26)35(46)32-29-15-14-28(39)21-31(29)42-34(32)37(48)43-30-9-6-16-40-36(30)45-19-17-44(18-20-45)24(2)47/h3-16,21-23,42H,17-20H2,1-2H3,(H,43,48)
InChIKeyAOCRHBVUKGALGB-UHFFFAOYSA-N
XLogP7.93
TPSA99.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.62
LogP ≤ 57.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-acetylpiperazin-1-yl)-3-pyridinyl]-6-chloro-3-[3-[1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxamide?
The IUPAC name of N-[2-(4-acetylpiperazin-1-yl)-3-pyridinyl]-6-chloro-3-[3-[1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxamide (CID 71155673) is N-[2-(4-acetylpiperazin-1-yl)-3-pyridinyl]-6-chloro-3-[3-[1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxamide.
What is the SMILES notation for N-[2-(4-acetylpiperazin-1-yl)-3-pyridinyl]-6-chloro-3-[3-[1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxamide?
The canonical SMILES for N-[2-(4-acetylpiperazin-1-yl)-3-pyridinyl]-6-chloro-3-[3-[1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxamide is CC(=O)N1CCN(c2ncccc2NC(=O)c2[nH]c3cc(Cl)ccc3c2-c2c(-c3ccccc3)ncn2C(C)c2ccc(Cl)cc2)CC1.
What is the InChIKey of N-[2-(4-acetylpiperazin-1-yl)-3-pyridinyl]-6-chloro-3-[3-[1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxamide?
The InChIKey is AOCRHBVUKGALGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33Cl2N7O2/c1-23(25-10-12-27(38)13-11-25)46-22-41-33(26-7-4-3-5-8-26)35(46)32-29-15-14-28(39)21-31(29)42-34(32)37(48)43-30-9-6-16-40-36(30)45-19-17-44(18-20-45)24(2)47/h3-16,21-23,42H,17-20H2,1-2H3,(H,43,48).
What are the key properties of N-[2-(4-acetylpiperazin-1-yl)-3-pyridinyl]-6-chloro-3-[3-[1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxamide?
N-[2-(4-acetylpiperazin-1-yl)-3-pyridinyl]-6-chloro-3-[3-[1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxamide has a molecular weight of 678.62 g/mol, XLogP of 7.93, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-acetylpiperazin-1-yl)-3-pyridinyl]-6-chloro-3-[3-[1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 71155673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).