6-chloro-3-[3-[1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-[4-(2-oxo-1,3-diazepan-1-yl)piperidin-1-yl]-3-pyridinyl]-1H-indole-2-carboxamide

C41H39Cl3N8O2 — CID 71155224

IUPAC6-chloro-3-[3-[1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-[4-(2-oxo-1,3-diazepan-1-yl)piperidin-1-yl]-3-pyridinyl]-1H-indole-2-carboxamide
SMILESCC(c1ccc(Cl)cc1Cl)n1cnc(-c2ccccc2)c1-c1c(C(=O)Nc2cccnc2N2CCC(N3CCCCNC3=O)CC2)[nH]c2cc(Cl)ccc12
InChIInChI=1S/C41H39Cl3N8O2/c1-25(30-13-11-27(42)22-32(30)44)52-24-47-36(26-8-3-2-4-9-26)38(52)35-31-14-12-28(43)23-34(31)48-37(35)40(53)49-33-10-7-18-45-39(33)50-20-15-29(16-21-50)51-19-6-5-17-46-41(51)54/h2-4,7-14,18,22-25,29,48H,5-6,15-17,19-21H2,1H3,(H,46,54)(H,49,53)
InChIKeyOAIMWBFZQLOYBE-UHFFFAOYSA-N
MW782.18 g/mol
LogP9.69
Rot. Bonds8

About 6-chloro-3-[3-[1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-[4-(2-oxo-1,3-diazepan-1-yl)piperidin-1-yl]-3-pyridinyl]-1H-indole-2-carboxamide

6-chloro-3-[3-[1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-[4-(2-oxo-1,3-diazepan-1-yl)piperidin-1-yl]-3-pyridinyl]-1H-indole-2-carboxamide (PubChem CID 71155224) has the molecular formula C41H39Cl3N8O2 and a molecular weight of 782.18 g/mol. Its IUPAC name is 6-chloro-3-[3-[1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-[4-(2-oxo-1,3-diazepan-1-yl)piperidin-1-yl]-3-pyridinyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name6-chloro-3-[3-[1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-[4-(2-oxo-1,3-diazepan-1-yl)piperidin-1-yl]-3-pyridinyl]-1H-indole-2-carboxamide
PubChem CID71155224
Molecular FormulaC41H39Cl3N8O2
Molecular Weight782.18 g/mol
Exact Mass780.23
IUPAC Name6-chloro-3-[3-[1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-[4-(2-oxo-1,3-diazepan-1-yl)piperidin-1-yl]-3-pyridinyl]-1H-indole-2-carboxamide
SMILESCC(c1ccc(Cl)cc1Cl)n1cnc(-c2ccccc2)c1-c1c(C(=O)Nc2cccnc2N2CCC(N3CCCCNC3=O)CC2)[nH]c2cc(Cl)ccc12
InChIInChI=1S/C41H39Cl3N8O2/c1-25(30-13-11-27(42)22-32(30)44)52-24-47-36(26-8-3-2-4-9-26)38(52)35-31-14-12-28(43)23-34(31)48-37(35)40(53)49-33-10-7-18-45-39(33)50-20-15-29(16-21-50)51-19-6-5-17-46-41(51)54/h2-4,7-14,18,22-25,29,48H,5-6,15-17,19-21H2,1H3,(H,46,54)(H,49,53)
InChIKeyOAIMWBFZQLOYBE-UHFFFAOYSA-N
XLogP9.69
TPSA111.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.18
LogP ≤ 59.69
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-[1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-[4-(2-oxo-1,3-diazepan-1-yl)piperidin-1-yl]-3-pyridinyl]-1H-indole-2-carboxamide?
The IUPAC name of 6-chloro-3-[3-[1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-[4-(2-oxo-1,3-diazepan-1-yl)piperidin-1-yl]-3-pyridinyl]-1H-indole-2-carboxamide (CID 71155224) is 6-chloro-3-[3-[1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-[4-(2-oxo-1,3-diazepan-1-yl)piperidin-1-yl]-3-pyridinyl]-1H-indole-2-carboxamide.
What is the SMILES notation for 6-chloro-3-[3-[1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-[4-(2-oxo-1,3-diazepan-1-yl)piperidin-1-yl]-3-pyridinyl]-1H-indole-2-carboxamide?
The canonical SMILES for 6-chloro-3-[3-[1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-[4-(2-oxo-1,3-diazepan-1-yl)piperidin-1-yl]-3-pyridinyl]-1H-indole-2-carboxamide is CC(c1ccc(Cl)cc1Cl)n1cnc(-c2ccccc2)c1-c1c(C(=O)Nc2cccnc2N2CCC(N3CCCCNC3=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-[2-[4-(2-oxo-1,3-diazepan-1-yl)piperidin-1-yl]-3-pyridinyl]-1H-indole-2-carboxamide?
The InChIKey is OAIMWBFZQLOYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39Cl3N8O2/c1-25(30-13-11-27(42)22-32(30)44)52-24-47-36(26-8-3-2-4-9-26)38(52)35-31-14-12-28(43)23-34(31)48-37(35)40(53)49-33-10-7-18-45-39(33)50-20-15-29(16-21-50)51-19-6-5-17-46-41(51)54/h2-4,7-14,18,22-25,29,48H,5-6,15-17,19-21H2,1H3,(H,46,54)(H,49,53).
What are the key properties of 6-chloro-3-[3-[1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-[4-(2-oxo-1,3-diazepan-1-yl)piperidin-1-yl]-3-pyridinyl]-1H-indole-2-carboxamide?
6-chloro-3-[3-[1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-[4-(2-oxo-1,3-diazepan-1-yl)piperidin-1-yl]-3-pyridinyl]-1H-indole-2-carboxamide has a molecular weight of 782.18 g/mol, XLogP of 9.69, 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-[2-[4-(2-oxo-1,3-diazepan-1-yl)piperidin-1-yl]-3-pyridinyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 71155224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).