1-[4-(4-benzylcyclohexylidene)butyl]-N-[(4-chlorophenyl)methyl]indole-3-carboxamide

C33H35ClN2O — CID 143502800

IUPAC1-[4-(4-benzylcyclohexylidene)butyl]-N-[(4-chlorophenyl)methyl]indole-3-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1)c1cn(CCCC=C2CCC(Cc3ccccc3)CC2)c2ccccc12
InChIInChI=1S/C33H35ClN2O/c34-29-19-17-28(18-20-29)23-35-33(37)31-24-36(32-12-5-4-11-30(31)32)21-7-6-8-25-13-15-27(16-14-25)22-26-9-2-1-3-10-26/h1-5,8-12,17-20,24,27H,6-7,13-16,21-23H2,(H,35,37)/b25-8-
InChIKeyVGPYDORHYCQFML-JAHAZDFLSA-N
MW511.11 g/mol
LogP8.36
Rot. Bonds9

About 1-[4-(4-benzylcyclohexylidene)butyl]-N-[(4-chlorophenyl)methyl]indole-3-carboxamide

1-[4-(4-benzylcyclohexylidene)butyl]-N-[(4-chlorophenyl)methyl]indole-3-carboxamide (PubChem CID 143502800) has the molecular formula C33H35ClN2O and a molecular weight of 511.11 g/mol. Its IUPAC name is 1-[4-(4-benzylcyclohexylidene)butyl]-N-[(4-chlorophenyl)methyl]indole-3-carboxamide.

Molecular Properties

Compound Name1-[4-(4-benzylcyclohexylidene)butyl]-N-[(4-chlorophenyl)methyl]indole-3-carboxamide
PubChem CID143502800
Molecular FormulaC33H35ClN2O
Molecular Weight511.11 g/mol
Exact Mass510.24
IUPAC Name1-[4-(4-benzylcyclohexylidene)butyl]-N-[(4-chlorophenyl)methyl]indole-3-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1)c1cn(CCCC=C2CCC(Cc3ccccc3)CC2)c2ccccc12
InChIInChI=1S/C33H35ClN2O/c34-29-19-17-28(18-20-29)23-35-33(37)31-24-36(32-12-5-4-11-30(31)32)21-7-6-8-25-13-15-27(16-14-25)22-26-9-2-1-3-10-26/h1-5,8-12,17-20,24,27H,6-7,13-16,21-23H2,(H,35,37)/b25-8-
InChIKeyVGPYDORHYCQFML-JAHAZDFLSA-N
XLogP8.36
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.11
LogP ≤ 58.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[3-(4-benzylpiperidin-1-yl)propyl]-N-[(2-chlorophenyl)methyl]indole-3-carboxamide
CID 58967885
N-[(2-chlorophenyl)methyl]-1-[3-[3-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indole-3-carboxamide
CID 58968430
1-(4-benzylpiperidin-1-yl)-2-[1-[(4-chlorophenyl)methyl]indol-3-yl]ethane-1,2-dione
CID 110173436
1-(3-chloropropyl)-N-[(3-methylphenyl)methyl]indole-3-carboxamide
CID 58968486
1-acetyl-N-[(4-chlorophenyl)methyl]indole-3-carboxamide
CID 113207852
1-benzyl-N-[2-(4-benzylpiperazin-1-yl)ethyl]indole-3-carboxamide
CID 10623524
N-[(3-methylphenyl)methyl]-1-[3-[(1R,5S)-3-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indole-3-carboxamide
CID 58968132
1-benzyl-N-[2-(4-methylpiperazin-1-yl)ethyl]indole-3-carboxamide
CID 10547563
(Z)-3-(4-benzylpiperidin-1-yl)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide
CID 108839559
1-benzyl-N-cyclopentylindole-3-carboxamide
CID 26721989
1-(2-methoxyethyl)-N-[(3-methoxyphenyl)methyl]indole-3-carboxamide
CID 47072758
1-benzyl-N-propylindole-3-carboxamide
CID 24654500

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-benzylcyclohexylidene)butyl]-N-[(4-chlorophenyl)methyl]indole-3-carboxamide?
The IUPAC name of 1-[4-(4-benzylcyclohexylidene)butyl]-N-[(4-chlorophenyl)methyl]indole-3-carboxamide (CID 143502800) is 1-[4-(4-benzylcyclohexylidene)butyl]-N-[(4-chlorophenyl)methyl]indole-3-carboxamide.
What is the SMILES notation for 1-[4-(4-benzylcyclohexylidene)butyl]-N-[(4-chlorophenyl)methyl]indole-3-carboxamide?
The canonical SMILES for 1-[4-(4-benzylcyclohexylidene)butyl]-N-[(4-chlorophenyl)methyl]indole-3-carboxamide is O=C(NCc1ccc(Cl)cc1)c1cn(CCCC=C2CCC(Cc3ccccc3)CC2)c2ccccc12.
What is the InChIKey of 1-[4-(4-benzylcyclohexylidene)butyl]-N-[(4-chlorophenyl)methyl]indole-3-carboxamide?
The InChIKey is VGPYDORHYCQFML-JAHAZDFLSA-N. The full InChI is InChI=1S/C33H35ClN2O/c34-29-19-17-28(18-20-29)23-35-33(37)31-24-36(32-12-5-4-11-30(31)32)21-7-6-8-25-13-15-27(16-14-25)22-26-9-2-1-3-10-26/h1-5,8-12,17-20,24,27H,6-7,13-16,21-23H2,(H,35,37)/b25-8-.
What are the key properties of 1-[4-(4-benzylcyclohexylidene)butyl]-N-[(4-chlorophenyl)methyl]indole-3-carboxamide?
1-[4-(4-benzylcyclohexylidene)butyl]-N-[(4-chlorophenyl)methyl]indole-3-carboxamide has a molecular weight of 511.11 g/mol, XLogP of 8.36, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-benzylcyclohexylidene)butyl]-N-[(4-chlorophenyl)methyl]indole-3-carboxamide is sourced from PubChem (CID 143502800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).