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

C38H35Cl2N7O2 — CID 71155775

IUPACN-[2-(4-acetamidopiperidin-1-yl)-3-pyridinyl]-6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxamide
SMILESCC(=O)NC1CCN(c2ncccc2NC(=O)c2[nH]c3cc(Cl)ccc3c2-c2c(-c3ccccc3)ncn2[C@@H](C)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C38H35Cl2N7O2/c1-23(25-10-12-27(39)13-11-25)47-22-42-34(26-7-4-3-5-8-26)36(47)33-30-15-14-28(40)21-32(30)44-35(33)38(49)45-31-9-6-18-41-37(31)46-19-16-29(17-20-46)43-24(2)48/h3-15,18,21-23,29,44H,16-17,19-20H2,1-2H3,(H,43,48)(H,45,49)/t23-/m0/s1
InChIKeySJQYLXVVFWPGMQ-QHCPKHFHSA-N
MW692.65 g/mol
LogP8.37
Rot. Bonds8

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

N-[2-(4-acetamidopiperidin-1-yl)-3-pyridinyl]-6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxamide (PubChem CID 71155775) has the molecular formula C38H35Cl2N7O2 and a molecular weight of 692.65 g/mol. Its IUPAC name is N-[2-(4-acetamidopiperidin-1-yl)-3-pyridinyl]-6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4-acetamidopiperidin-1-yl)-3-pyridinyl]-6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxamide
PubChem CID71155775
Molecular FormulaC38H35Cl2N7O2
Molecular Weight692.65 g/mol
Exact Mass691.22
IUPAC NameN-[2-(4-acetamidopiperidin-1-yl)-3-pyridinyl]-6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxamide
SMILESCC(=O)NC1CCN(c2ncccc2NC(=O)c2[nH]c3cc(Cl)ccc3c2-c2c(-c3ccccc3)ncn2[C@@H](C)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C38H35Cl2N7O2/c1-23(25-10-12-27(39)13-11-25)47-22-42-34(26-7-4-3-5-8-26)36(47)33-30-15-14-28(40)21-32(30)44-35(33)38(49)45-31-9-6-18-41-37(31)46-19-16-29(17-20-46)43-24(2)48/h3-15,18,21-23,29,44H,16-17,19-20H2,1-2H3,(H,43,48)(H,45,49)/t23-/m0/s1
InChIKeySJQYLXVVFWPGMQ-QHCPKHFHSA-N
XLogP8.37
TPSA107.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.65
LogP ≤ 58.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-acetamidopiperidin-1-yl)-3-pyridinyl]-6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxamide?
The IUPAC name of N-[2-(4-acetamidopiperidin-1-yl)-3-pyridinyl]-6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxamide (CID 71155775) is N-[2-(4-acetamidopiperidin-1-yl)-3-pyridinyl]-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-(4-acetamidopiperidin-1-yl)-3-pyridinyl]-6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxamide?
The canonical SMILES for N-[2-(4-acetamidopiperidin-1-yl)-3-pyridinyl]-6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxamide is CC(=O)NC1CCN(c2ncccc2NC(=O)c2[nH]c3cc(Cl)ccc3c2-c2c(-c3ccccc3)ncn2[C@@H](C)c2ccc(Cl)cc2)CC1.
What is the InChIKey of N-[2-(4-acetamidopiperidin-1-yl)-3-pyridinyl]-6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxamide?
The InChIKey is SJQYLXVVFWPGMQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C38H35Cl2N7O2/c1-23(25-10-12-27(39)13-11-25)47-22-42-34(26-7-4-3-5-8-26)36(47)33-30-15-14-28(40)21-32(30)44-35(33)38(49)45-31-9-6-18-41-37(31)46-19-16-29(17-20-46)43-24(2)48/h3-15,18,21-23,29,44H,16-17,19-20H2,1-2H3,(H,43,48)(H,45,49)/t23-/m0/s1.
What are the key properties of N-[2-(4-acetamidopiperidin-1-yl)-3-pyridinyl]-6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxamide?
N-[2-(4-acetamidopiperidin-1-yl)-3-pyridinyl]-6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxamide has a molecular weight of 692.65 g/mol, XLogP of 8.37, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-acetamidopiperidin-1-yl)-3-pyridinyl]-6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 71155775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).