6-chloro-3-[3-[1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[(3S)-4-[4-(2-oxopiperidin-1-yl)piperidin-1-yl]pyrrolidin-3-yl]-1H-indole-2-carboxamide

C40H42Cl3N7O2 — CID 71155527

IUPAC6-chloro-3-[3-[1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[(3S)-4-[4-(2-oxopiperidin-1-yl)piperidin-1-yl]pyrrolidin-3-yl]-1H-indole-2-carboxamide
SMILESCC(c1ccc(Cl)cc1Cl)n1cnc(-c2ccccc2)c1-c1c(C(=O)N[C@H]2CNCC2N2CCC(N3CCCCC3=O)CC2)[nH]c2cc(Cl)ccc12
InChIInChI=1S/C40H42Cl3N7O2/c1-24(29-12-10-26(41)19-31(29)43)50-23-45-37(25-7-3-2-4-8-25)39(50)36-30-13-11-27(42)20-32(30)46-38(36)40(52)47-33-21-44-22-34(33)48-17-14-28(15-18-48)49-16-6-5-9-35(49)51/h2-4,7-8,10-13,19-20,23-24,28,33-34,44,46H,5-6,9,14-18,21-22H2,1H3,(H,47,52)/t24?,33-,34?/m0/s1
InChIKeyHUXGFUUVGRYFDR-IKLRELNQSA-N
MW759.18 g/mol
LogP7.82
Rot. Bonds8

About 6-chloro-3-[3-[1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[(3S)-4-[4-(2-oxopiperidin-1-yl)piperidin-1-yl]pyrrolidin-3-yl]-1H-indole-2-carboxamide

6-chloro-3-[3-[1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[(3S)-4-[4-(2-oxopiperidin-1-yl)piperidin-1-yl]pyrrolidin-3-yl]-1H-indole-2-carboxamide (PubChem CID 71155527) has the molecular formula C40H42Cl3N7O2 and a molecular weight of 759.18 g/mol. Its IUPAC name is 6-chloro-3-[3-[1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[(3S)-4-[4-(2-oxopiperidin-1-yl)piperidin-1-yl]pyrrolidin-3-yl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name6-chloro-3-[3-[1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[(3S)-4-[4-(2-oxopiperidin-1-yl)piperidin-1-yl]pyrrolidin-3-yl]-1H-indole-2-carboxamide
PubChem CID71155527
Molecular FormulaC40H42Cl3N7O2
Molecular Weight759.18 g/mol
Exact Mass757.25
IUPAC Name6-chloro-3-[3-[1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[(3S)-4-[4-(2-oxopiperidin-1-yl)piperidin-1-yl]pyrrolidin-3-yl]-1H-indole-2-carboxamide
SMILESCC(c1ccc(Cl)cc1Cl)n1cnc(-c2ccccc2)c1-c1c(C(=O)N[C@H]2CNCC2N2CCC(N3CCCCC3=O)CC2)[nH]c2cc(Cl)ccc12
InChIInChI=1S/C40H42Cl3N7O2/c1-24(29-12-10-26(41)19-31(29)43)50-23-45-37(25-7-3-2-4-8-25)39(50)36-30-13-11-27(42)20-32(30)46-38(36)40(52)47-33-21-44-22-34(33)48-17-14-28(15-18-48)49-16-6-5-9-35(49)51/h2-4,7-8,10-13,19-20,23-24,28,33-34,44,46H,5-6,9,14-18,21-22H2,1H3,(H,47,52)/t24?,33-,34?/m0/s1
InChIKeyHUXGFUUVGRYFDR-IKLRELNQSA-N
XLogP7.82
TPSA98.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.18
LogP ≤ 57.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 6-chloro-3-[3-[1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[(3S)-4-[4-(2-oxopiperidin-1-yl)piperidin-1-yl]pyrrolidin-3-yl]-1H-indole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[3-[1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[(3S)-4-[4-(2-oxopiperidin-1-yl)piperidin-1-yl]pyrrolidin-3-yl]-1H-indole-2-carboxamide?
The IUPAC name of 6-chloro-3-[3-[1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[(3S)-4-[4-(2-oxopiperidin-1-yl)piperidin-1-yl]pyrrolidin-3-yl]-1H-indole-2-carboxamide (CID 71155527) is 6-chloro-3-[3-[1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[(3S)-4-[4-(2-oxopiperidin-1-yl)piperidin-1-yl]pyrrolidin-3-yl]-1H-indole-2-carboxamide.
What is the SMILES notation for 6-chloro-3-[3-[1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[(3S)-4-[4-(2-oxopiperidin-1-yl)piperidin-1-yl]pyrrolidin-3-yl]-1H-indole-2-carboxamide?
The canonical SMILES for 6-chloro-3-[3-[1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[(3S)-4-[4-(2-oxopiperidin-1-yl)piperidin-1-yl]pyrrolidin-3-yl]-1H-indole-2-carboxamide is CC(c1ccc(Cl)cc1Cl)n1cnc(-c2ccccc2)c1-c1c(C(=O)N[C@H]2CNCC2N2CCC(N3CCCCC3=O)CC2)[nH]c2cc(Cl)ccc12.
What is the InChIKey of 6-chloro-3-[3-[1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[(3S)-4-[4-(2-oxopiperidin-1-yl)piperidin-1-yl]pyrrolidin-3-yl]-1H-indole-2-carboxamide?
The InChIKey is HUXGFUUVGRYFDR-IKLRELNQSA-N. The full InChI is InChI=1S/C40H42Cl3N7O2/c1-24(29-12-10-26(41)19-31(29)43)50-23-45-37(25-7-3-2-4-8-25)39(50)36-30-13-11-27(42)20-32(30)46-38(36)40(52)47-33-21-44-22-34(33)48-17-14-28(15-18-48)49-16-6-5-9-35(49)51/h2-4,7-8,10-13,19-20,23-24,28,33-34,44,46H,5-6,9,14-18,21-22H2,1H3,(H,47,52)/t24?,33-,34?/m0/s1.
What are the key properties of 6-chloro-3-[3-[1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[(3S)-4-[4-(2-oxopiperidin-1-yl)piperidin-1-yl]pyrrolidin-3-yl]-1H-indole-2-carboxamide?
6-chloro-3-[3-[1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[(3S)-4-[4-(2-oxopiperidin-1-yl)piperidin-1-yl]pyrrolidin-3-yl]-1H-indole-2-carboxamide has a molecular weight of 759.18 g/mol, XLogP of 7.82, 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-[1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[(3S)-4-[4-(2-oxopiperidin-1-yl)piperidin-1-yl]pyrrolidin-3-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 71155527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).