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

C40H38Cl2N8O2 — CID 71155753

IUPAC6-chloro-3-[3-[1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-[4-(2-oxo-1,3-diazinan-1-yl)piperidin-1-yl]-3-pyridinyl]-1H-indole-2-carboxamide
SMILESCC(c1ccc(Cl)cc1)n1cnc(-c2ccccc2)c1-c1c(C(=O)Nc2cccnc2N2CCC(N3CCCNC3=O)CC2)[nH]c2cc(Cl)ccc12
InChIInChI=1S/C40H38Cl2N8O2/c1-25(26-10-12-28(41)13-11-26)50-24-45-35(27-7-3-2-4-8-27)37(50)34-31-15-14-29(42)23-33(31)46-36(34)39(51)47-32-9-5-18-43-38(32)48-21-16-30(17-22-48)49-20-6-19-44-40(49)52/h2-5,7-15,18,23-25,30,46H,6,16-17,19-22H2,1H3,(H,44,52)(H,47,51)
InChIKeyMKZNIAIPOHFJBJ-UHFFFAOYSA-N
MW733.70 g/mol
LogP8.65
Rot. Bonds8

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

6-chloro-3-[3-[1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-[4-(2-oxo-1,3-diazinan-1-yl)piperidin-1-yl]-3-pyridinyl]-1H-indole-2-carboxamide (PubChem CID 71155753) has the molecular formula C40H38Cl2N8O2 and a molecular weight of 733.70 g/mol. Its IUPAC name is 6-chloro-3-[3-[1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-[4-(2-oxo-1,3-diazinan-1-yl)piperidin-1-yl]-3-pyridinyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name6-chloro-3-[3-[1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-[4-(2-oxo-1,3-diazinan-1-yl)piperidin-1-yl]-3-pyridinyl]-1H-indole-2-carboxamide
PubChem CID71155753
Molecular FormulaC40H38Cl2N8O2
Molecular Weight733.70 g/mol
Exact Mass732.25
IUPAC Name6-chloro-3-[3-[1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-[4-(2-oxo-1,3-diazinan-1-yl)piperidin-1-yl]-3-pyridinyl]-1H-indole-2-carboxamide
SMILESCC(c1ccc(Cl)cc1)n1cnc(-c2ccccc2)c1-c1c(C(=O)Nc2cccnc2N2CCC(N3CCCNC3=O)CC2)[nH]c2cc(Cl)ccc12
InChIInChI=1S/C40H38Cl2N8O2/c1-25(26-10-12-28(41)13-11-26)50-24-45-35(27-7-3-2-4-8-27)37(50)34-31-15-14-29(42)23-33(31)46-36(34)39(51)47-32-9-5-18-43-38(32)48-21-16-30(17-22-48)49-20-6-19-44-40(49)52/h2-5,7-15,18,23-25,30,46H,6,16-17,19-22H2,1H3,(H,44,52)(H,47,51)
InChIKeyMKZNIAIPOHFJBJ-UHFFFAOYSA-N
XLogP8.65
TPSA111.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.70
LogP ≤ 58.65
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-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-[4-(2-oxo-1,3-diazinan-1-yl)piperidin-1-yl]-3-pyridinyl]-1H-indole-2-carboxamide?
The IUPAC name of 6-chloro-3-[3-[1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-[4-(2-oxo-1,3-diazinan-1-yl)piperidin-1-yl]-3-pyridinyl]-1H-indole-2-carboxamide (CID 71155753) is 6-chloro-3-[3-[1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-[4-(2-oxo-1,3-diazinan-1-yl)piperidin-1-yl]-3-pyridinyl]-1H-indole-2-carboxamide.
What is the SMILES notation for 6-chloro-3-[3-[1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-[4-(2-oxo-1,3-diazinan-1-yl)piperidin-1-yl]-3-pyridinyl]-1H-indole-2-carboxamide?
The canonical SMILES for 6-chloro-3-[3-[1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-[4-(2-oxo-1,3-diazinan-1-yl)piperidin-1-yl]-3-pyridinyl]-1H-indole-2-carboxamide is CC(c1ccc(Cl)cc1)n1cnc(-c2ccccc2)c1-c1c(C(=O)Nc2cccnc2N2CCC(N3CCCNC3=O)CC2)[nH]c2cc(Cl)ccc12.
What is the InChIKey of 6-chloro-3-[3-[1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-[4-(2-oxo-1,3-diazinan-1-yl)piperidin-1-yl]-3-pyridinyl]-1H-indole-2-carboxamide?
The InChIKey is MKZNIAIPOHFJBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38Cl2N8O2/c1-25(26-10-12-28(41)13-11-26)50-24-45-35(27-7-3-2-4-8-27)37(50)34-31-15-14-29(42)23-33(31)46-36(34)39(51)47-32-9-5-18-43-38(32)48-21-16-30(17-22-48)49-20-6-19-44-40(49)52/h2-5,7-15,18,23-25,30,46H,6,16-17,19-22H2,1H3,(H,44,52)(H,47,51).
What are the key properties of 6-chloro-3-[3-[1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-[4-(2-oxo-1,3-diazinan-1-yl)piperidin-1-yl]-3-pyridinyl]-1H-indole-2-carboxamide?
6-chloro-3-[3-[1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-[4-(2-oxo-1,3-diazinan-1-yl)piperidin-1-yl]-3-pyridinyl]-1H-indole-2-carboxamide has a molecular weight of 733.70 g/mol, XLogP of 8.65, 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-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-[4-(2-oxo-1,3-diazinan-1-yl)piperidin-1-yl]-3-pyridinyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 71155753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).