5-[[6-chloro-3-[3-[1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-6-[4-(2-oxopiperidin-1-yl)piperidin-1-yl]pyridine-3-carboxylic acid

C42H38Cl3N7O4 — CID 71155252

IUPAC5-[[6-chloro-3-[3-[1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-6-[4-(2-oxopiperidin-1-yl)piperidin-1-yl]pyridine-3-carboxylic acid
SMILESCC(c1ccc(Cl)cc1Cl)n1cnc(-c2ccccc2)c1-c1c(C(=O)Nc2cc(C(=O)O)cnc2N2CCC(N3CCCCC3=O)CC2)[nH]c2cc(Cl)ccc12
InChIInChI=1S/C42H38Cl3N7O4/c1-24(30-12-10-27(43)20-32(30)45)52-23-47-37(25-7-3-2-4-8-25)39(52)36-31-13-11-28(44)21-33(31)48-38(36)41(54)49-34-19-26(42(55)56)22-46-40(34)50-17-14-29(15-18-50)51-16-6-5-9-35(51)53/h2-4,7-8,10-13,19-24,29,48H,5-6,9,14-18H2,1H3,(H,49,54)(H,55,56)
InChIKeyGXXMKACEJIYMFJ-UHFFFAOYSA-N
MW811.17 g/mol
LogP9.59
Rot. Bonds9

About 5-[[6-chloro-3-[3-[1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-6-[4-(2-oxopiperidin-1-yl)piperidin-1-yl]pyridine-3-carboxylic acid

5-[[6-chloro-3-[3-[1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-6-[4-(2-oxopiperidin-1-yl)piperidin-1-yl]pyridine-3-carboxylic acid (PubChem CID 71155252) has the molecular formula C42H38Cl3N7O4 and a molecular weight of 811.17 g/mol. Its IUPAC name is 5-[[6-chloro-3-[3-[1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-6-[4-(2-oxopiperidin-1-yl)piperidin-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[[6-chloro-3-[3-[1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-6-[4-(2-oxopiperidin-1-yl)piperidin-1-yl]pyridine-3-carboxylic acid
PubChem CID71155252
Molecular FormulaC42H38Cl3N7O4
Molecular Weight811.17 g/mol
Exact Mass809.21
IUPAC Name5-[[6-chloro-3-[3-[1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-6-[4-(2-oxopiperidin-1-yl)piperidin-1-yl]pyridine-3-carboxylic acid
SMILESCC(c1ccc(Cl)cc1Cl)n1cnc(-c2ccccc2)c1-c1c(C(=O)Nc2cc(C(=O)O)cnc2N2CCC(N3CCCCC3=O)CC2)[nH]c2cc(Cl)ccc12
InChIInChI=1S/C42H38Cl3N7O4/c1-24(30-12-10-27(43)20-32(30)45)52-23-47-37(25-7-3-2-4-8-25)39(52)36-31-13-11-28(44)21-33(31)48-38(36)41(54)49-34-19-26(42(55)56)22-46-40(34)50-17-14-29(15-18-50)51-16-6-5-9-35(51)53/h2-4,7-8,10-13,19-24,29,48H,5-6,9,14-18H2,1H3,(H,49,54)(H,55,56)
InChIKeyGXXMKACEJIYMFJ-UHFFFAOYSA-N
XLogP9.59
TPSA136.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.17
LogP ≤ 59.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[6-chloro-3-[3-[1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-6-[4-(2-oxopiperidin-1-yl)piperidin-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[[6-chloro-3-[3-[1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-6-[4-(2-oxopiperidin-1-yl)piperidin-1-yl]pyridine-3-carboxylic acid (CID 71155252) is 5-[[6-chloro-3-[3-[1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-6-[4-(2-oxopiperidin-1-yl)piperidin-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[[6-chloro-3-[3-[1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-6-[4-(2-oxopiperidin-1-yl)piperidin-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[[6-chloro-3-[3-[1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-6-[4-(2-oxopiperidin-1-yl)piperidin-1-yl]pyridine-3-carboxylic acid is CC(c1ccc(Cl)cc1Cl)n1cnc(-c2ccccc2)c1-c1c(C(=O)Nc2cc(C(=O)O)cnc2N2CCC(N3CCCCC3=O)CC2)[nH]c2cc(Cl)ccc12.
What is the InChIKey of 5-[[6-chloro-3-[3-[1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-6-[4-(2-oxopiperidin-1-yl)piperidin-1-yl]pyridine-3-carboxylic acid?
The InChIKey is GXXMKACEJIYMFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H38Cl3N7O4/c1-24(30-12-10-27(43)20-32(30)45)52-23-47-37(25-7-3-2-4-8-25)39(52)36-31-13-11-28(44)21-33(31)48-38(36)41(54)49-34-19-26(42(55)56)22-46-40(34)50-17-14-29(15-18-50)51-16-6-5-9-35(51)53/h2-4,7-8,10-13,19-24,29,48H,5-6,9,14-18H2,1H3,(H,49,54)(H,55,56).
What are the key properties of 5-[[6-chloro-3-[3-[1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-6-[4-(2-oxopiperidin-1-yl)piperidin-1-yl]pyridine-3-carboxylic acid?
5-[[6-chloro-3-[3-[1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-6-[4-(2-oxopiperidin-1-yl)piperidin-1-yl]pyridine-3-carboxylic acid has a molecular weight of 811.17 g/mol, XLogP of 9.59, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-chloro-3-[3-[1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-6-[4-(2-oxopiperidin-1-yl)piperidin-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 71155252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).