1-benzyl-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]indole-3-carboxamide

C36H40N4O — CID 44534086

IUPAC1-benzyl-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]indole-3-carboxamide
SMILESO=C(NC1CCC(CN2CCC(c3c[nH]c4ccccc34)CC2)CC1)c1cn(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C36H40N4O/c41-36(33-25-40(24-26-8-2-1-3-9-26)35-13-7-5-11-31(33)35)38-29-16-14-27(15-17-29)23-39-20-18-28(19-21-39)32-22-37-34-12-6-4-10-30(32)34/h1-13,22,25,27-29,37H,14-21,23-24H2,(H,38,41)
InChIKeyNEHAHKMKDAJKQA-UHFFFAOYSA-N
MW544.74 g/mol
LogP7.34
Rot. Bonds7

About 1-benzyl-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]indole-3-carboxamide

1-benzyl-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]indole-3-carboxamide (PubChem CID 44534086) has the molecular formula C36H40N4O and a molecular weight of 544.74 g/mol. Its IUPAC name is 1-benzyl-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]indole-3-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]indole-3-carboxamide
PubChem CID44534086
Molecular FormulaC36H40N4O
Molecular Weight544.74 g/mol
Exact Mass544.32
IUPAC Name1-benzyl-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]indole-3-carboxamide
SMILESO=C(NC1CCC(CN2CCC(c3c[nH]c4ccccc34)CC2)CC1)c1cn(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C36H40N4O/c41-36(33-25-40(24-26-8-2-1-3-9-26)35-13-7-5-11-31(33)35)38-29-16-14-27(15-17-29)23-39-20-18-28(19-21-39)32-22-37-34-12-6-4-10-30(32)34/h1-13,22,25,27-29,37H,14-21,23-24H2,(H,38,41)
InChIKeyNEHAHKMKDAJKQA-UHFFFAOYSA-N
XLogP7.34
TPSA53.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.74
LogP ≤ 57.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]indole-3-carboxamide?
The IUPAC name of 1-benzyl-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]indole-3-carboxamide (CID 44534086) is 1-benzyl-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]indole-3-carboxamide.
What is the SMILES notation for 1-benzyl-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]indole-3-carboxamide?
The canonical SMILES for 1-benzyl-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]indole-3-carboxamide is O=C(NC1CCC(CN2CCC(c3c[nH]c4ccccc34)CC2)CC1)c1cn(Cc2ccccc2)c2ccccc12.
What is the InChIKey of 1-benzyl-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]indole-3-carboxamide?
The InChIKey is NEHAHKMKDAJKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N4O/c41-36(33-25-40(24-26-8-2-1-3-9-26)35-13-7-5-11-31(33)35)38-29-16-14-27(15-17-29)23-39-20-18-28(19-21-39)32-22-37-34-12-6-4-10-30(32)34/h1-13,22,25,27-29,37H,14-21,23-24H2,(H,38,41).
What are the key properties of 1-benzyl-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]indole-3-carboxamide?
1-benzyl-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]indole-3-carboxamide has a molecular weight of 544.74 g/mol, XLogP of 7.34, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]indole-3-carboxamide is sourced from PubChem (CID 44534086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).