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

C39H36Cl2N8O2 — CID 71155749

IUPAC6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-[4-(2-oxoimidazolidin-1-yl)piperidin-1-yl]-3-pyridinyl]-1H-indole-2-carboxamide
SMILESC[C@@H](c1ccc(Cl)cc1)n1cnc(-c2ccccc2)c1-c1c(C(=O)Nc2cccnc2N2CCC(N3CCNC3=O)CC2)[nH]c2cc(Cl)ccc12
InChIInChI=1S/C39H36Cl2N8O2/c1-24(25-9-11-27(40)12-10-25)49-23-44-34(26-6-3-2-4-7-26)36(49)33-30-14-13-28(41)22-32(30)45-35(33)38(50)46-31-8-5-17-42-37(31)47-19-15-29(16-20-47)48-21-18-43-39(48)51/h2-14,17,22-24,29,45H,15-16,18-21H2,1H3,(H,43,51)(H,46,50)/t24-/m0/s1
InChIKeyPJMSDAUCDACTMU-DEOSSOPVSA-N
MW719.68 g/mol
LogP8.26
Rot. Bonds8

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

6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-[4-(2-oxoimidazolidin-1-yl)piperidin-1-yl]-3-pyridinyl]-1H-indole-2-carboxamide (PubChem CID 71155749) has the molecular formula C39H36Cl2N8O2 and a molecular weight of 719.68 g/mol. Its IUPAC name is 6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-[4-(2-oxoimidazolidin-1-yl)piperidin-1-yl]-3-pyridinyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-[4-(2-oxoimidazolidin-1-yl)piperidin-1-yl]-3-pyridinyl]-1H-indole-2-carboxamide
PubChem CID71155749
Molecular FormulaC39H36Cl2N8O2
Molecular Weight719.68 g/mol
Exact Mass718.23
IUPAC Name6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-[4-(2-oxoimidazolidin-1-yl)piperidin-1-yl]-3-pyridinyl]-1H-indole-2-carboxamide
SMILESC[C@@H](c1ccc(Cl)cc1)n1cnc(-c2ccccc2)c1-c1c(C(=O)Nc2cccnc2N2CCC(N3CCNC3=O)CC2)[nH]c2cc(Cl)ccc12
InChIInChI=1S/C39H36Cl2N8O2/c1-24(25-9-11-27(40)12-10-25)49-23-44-34(26-6-3-2-4-7-26)36(49)33-30-14-13-28(41)22-32(30)45-35(33)38(50)46-31-8-5-17-42-37(31)47-19-15-29(16-20-47)48-21-18-43-39(48)51/h2-14,17,22-24,29,45H,15-16,18-21H2,1H3,(H,43,51)(H,46,50)/t24-/m0/s1
InChIKeyPJMSDAUCDACTMU-DEOSSOPVSA-N
XLogP8.26
TPSA111.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.68
LogP ≤ 58.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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-[4-(2-oxoimidazolidin-1-yl)piperidin-1-yl]-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-[4-(2-oxoimidazolidin-1-yl)piperidin-1-yl]-3-pyridinyl]-1H-indole-2-carboxamide (CID 71155749) is 6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-[4-(2-oxoimidazolidin-1-yl)piperidin-1-yl]-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-[4-(2-oxoimidazolidin-1-yl)piperidin-1-yl]-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-[4-(2-oxoimidazolidin-1-yl)piperidin-1-yl]-3-pyridinyl]-1H-indole-2-carboxamide is C[C@@H](c1ccc(Cl)cc1)n1cnc(-c2ccccc2)c1-c1c(C(=O)Nc2cccnc2N2CCC(N3CCNC3=O)CC2)[nH]c2cc(Cl)ccc12.
What is the InChIKey of 6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-[4-(2-oxoimidazolidin-1-yl)piperidin-1-yl]-3-pyridinyl]-1H-indole-2-carboxamide?
The InChIKey is PJMSDAUCDACTMU-DEOSSOPVSA-N. The full InChI is InChI=1S/C39H36Cl2N8O2/c1-24(25-9-11-27(40)12-10-25)49-23-44-34(26-6-3-2-4-7-26)36(49)33-30-14-13-28(41)22-32(30)45-35(33)38(50)46-31-8-5-17-42-37(31)47-19-15-29(16-20-47)48-21-18-43-39(48)51/h2-14,17,22-24,29,45H,15-16,18-21H2,1H3,(H,43,51)(H,46,50)/t24-/m0/s1.
What are the key properties of 6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-[4-(2-oxoimidazolidin-1-yl)piperidin-1-yl]-3-pyridinyl]-1H-indole-2-carboxamide?
6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-[4-(2-oxoimidazolidin-1-yl)piperidin-1-yl]-3-pyridinyl]-1H-indole-2-carboxamide has a molecular weight of 719.68 g/mol, XLogP of 8.26, 8 rotatable bonds, 3 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-[4-(2-oxoimidazolidin-1-yl)piperidin-1-yl]-3-pyridinyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 71155749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).