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

C38H34Cl2N6O3 — CID 71155598

IUPAC6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-[3-(2-oxopyrrolidin-1-yl)propoxy]-3-pyridinyl]-1H-indole-2-carboxamide
SMILESC[C@@H](c1ccc(Cl)cc1)n1cnc(-c2ccccc2)c1-c1c(C(=O)Nc2cccnc2OCCCN2CCCC2=O)[nH]c2cc(Cl)ccc12
InChIInChI=1S/C38H34Cl2N6O3/c1-24(25-12-14-27(39)15-13-25)46-23-42-34(26-8-3-2-4-9-26)36(46)33-29-17-16-28(40)22-31(29)43-35(33)37(48)44-30-10-5-18-41-38(30)49-21-7-20-45-19-6-11-32(45)47/h2-5,8-10,12-18,22-24,43H,6-7,11,19-21H2,1H3,(H,44,48)/t24-/m0/s1
InChIKeyLZVSUDLHFJUONT-DEOSSOPVSA-N
MW693.64 g/mol
LogP8.65
Rot. Bonds11

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

6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-[3-(2-oxopyrrolidin-1-yl)propoxy]-3-pyridinyl]-1H-indole-2-carboxamide (PubChem CID 71155598) has the molecular formula C38H34Cl2N6O3 and a molecular weight of 693.64 g/mol. Its IUPAC name is 6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-[3-(2-oxopyrrolidin-1-yl)propoxy]-3-pyridinyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-[3-(2-oxopyrrolidin-1-yl)propoxy]-3-pyridinyl]-1H-indole-2-carboxamide
PubChem CID71155598
Molecular FormulaC38H34Cl2N6O3
Molecular Weight693.64 g/mol
Exact Mass692.21
IUPAC Name6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-[3-(2-oxopyrrolidin-1-yl)propoxy]-3-pyridinyl]-1H-indole-2-carboxamide
SMILESC[C@@H](c1ccc(Cl)cc1)n1cnc(-c2ccccc2)c1-c1c(C(=O)Nc2cccnc2OCCCN2CCCC2=O)[nH]c2cc(Cl)ccc12
InChIInChI=1S/C38H34Cl2N6O3/c1-24(25-12-14-27(39)15-13-25)46-23-42-34(26-8-3-2-4-9-26)36(46)33-29-17-16-28(40)22-31(29)43-35(33)37(48)44-30-10-5-18-41-38(30)49-21-7-20-45-19-6-11-32(45)47/h2-5,8-10,12-18,22-24,43H,6-7,11,19-21H2,1H3,(H,44,48)/t24-/m0/s1
InChIKeyLZVSUDLHFJUONT-DEOSSOPVSA-N
XLogP8.65
TPSA105.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.64
LogP ≤ 58.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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-[3-(2-oxopyrrolidin-1-yl)propoxy]-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-[3-(2-oxopyrrolidin-1-yl)propoxy]-3-pyridinyl]-1H-indole-2-carboxamide (CID 71155598) is 6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-[3-(2-oxopyrrolidin-1-yl)propoxy]-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-[3-(2-oxopyrrolidin-1-yl)propoxy]-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-[3-(2-oxopyrrolidin-1-yl)propoxy]-3-pyridinyl]-1H-indole-2-carboxamide is C[C@@H](c1ccc(Cl)cc1)n1cnc(-c2ccccc2)c1-c1c(C(=O)Nc2cccnc2OCCCN2CCCC2=O)[nH]c2cc(Cl)ccc12.
What is the InChIKey of 6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-[3-(2-oxopyrrolidin-1-yl)propoxy]-3-pyridinyl]-1H-indole-2-carboxamide?
The InChIKey is LZVSUDLHFJUONT-DEOSSOPVSA-N. The full InChI is InChI=1S/C38H34Cl2N6O3/c1-24(25-12-14-27(39)15-13-25)46-23-42-34(26-8-3-2-4-9-26)36(46)33-29-17-16-28(40)22-31(29)43-35(33)37(48)44-30-10-5-18-41-38(30)49-21-7-20-45-19-6-11-32(45)47/h2-5,8-10,12-18,22-24,43H,6-7,11,19-21H2,1H3,(H,44,48)/t24-/m0/s1.
What are the key properties of 6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-[3-(2-oxopyrrolidin-1-yl)propoxy]-3-pyridinyl]-1H-indole-2-carboxamide?
6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-[3-(2-oxopyrrolidin-1-yl)propoxy]-3-pyridinyl]-1H-indole-2-carboxamide has a molecular weight of 693.64 g/mol, XLogP of 8.65, 11 rotatable bonds, 2 hydrogen bond donors, and 6 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-[3-(2-oxopyrrolidin-1-yl)propoxy]-3-pyridinyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 71155598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).