9-[(4-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydrocarbazole-4-carboxamide

C27H27N3O — CID 167090949

IUPAC9-[(4-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydrocarbazole-4-carboxamide
SMILESCc1ccc(Cn2c3c(c4ccccc42)C(C(=O)NCc2cccnc2)CCC3)cc1
InChIInChI=1S/C27H27N3O/c1-19-11-13-20(14-12-19)18-30-24-9-3-2-7-22(24)26-23(8-4-10-25(26)30)27(31)29-17-21-6-5-15-28-16-21/h2-3,5-7,9,11-16,23H,4,8,10,17-18H2,1H3,(H,29,31)
InChIKeyDDDQDBPLDVGQIS-UHFFFAOYSA-N
MW409.53 g/mol
LogP5.13
Rot. Bonds5

About 9-[(4-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydrocarbazole-4-carboxamide

9-[(4-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydrocarbazole-4-carboxamide (PubChem CID 167090949) has the molecular formula C27H27N3O and a molecular weight of 409.53 g/mol. Its IUPAC name is 9-[(4-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydrocarbazole-4-carboxamide.

Molecular Properties

Compound Name9-[(4-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydrocarbazole-4-carboxamide
PubChem CID167090949
Molecular FormulaC27H27N3O
Molecular Weight409.53 g/mol
Exact Mass409.22
IUPAC Name9-[(4-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydrocarbazole-4-carboxamide
SMILESCc1ccc(Cn2c3c(c4ccccc42)C(C(=O)NCc2cccnc2)CCC3)cc1
InChIInChI=1S/C27H27N3O/c1-19-11-13-20(14-12-19)18-30-24-9-3-2-7-22(24)26-23(8-4-10-25(26)30)27(31)29-17-21-6-5-15-28-16-21/h2-3,5-7,9,11-16,23H,4,8,10,17-18H2,1H3,(H,29,31)
InChIKeyDDDQDBPLDVGQIS-UHFFFAOYSA-N
XLogP5.13
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.53
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

N-(pyridin-3-ylmethyl)cyclopentanecarboxamide
CID 595870
N-(pyridin-3-ylmethyl)cyclobutanecarboxamide
CID 25236359
1-(4-methylbenzoyl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 796244
(2S)-1-(4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 40696797
N-[(2-methylphenyl)methyl]-9-(pyridin-4-ylmethyl)-1,2,3,4-tetrahydrocarbazole-3-carboxamide
CID 154688045
1-benzyl-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 3404052
1-N-benzyl-4-N-(pyridin-3-ylmethyl)cyclohexane-1,4-dicarboxamide
CID 109147891
(1S,5R,6S)-3-[(4-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 155563671
2-(4-benzyl-2,3-dioxoquinoxalin-1-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 46357211
1-(4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 1077698
1-(3,5-dimethylphenyl)-2-oxo-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 46048617
1-fluoro-4-methylbenzene;1-[(4-fluorophenyl)methylsulfonyl]-N-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]piperidine-2-carboxamide
CID 169192486

Frequently Asked Questions

What is the IUPAC name of 9-[(4-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydrocarbazole-4-carboxamide?
The IUPAC name of 9-[(4-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydrocarbazole-4-carboxamide (CID 167090949) is 9-[(4-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydrocarbazole-4-carboxamide.
What is the SMILES notation for 9-[(4-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydrocarbazole-4-carboxamide?
The canonical SMILES for 9-[(4-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydrocarbazole-4-carboxamide is Cc1ccc(Cn2c3c(c4ccccc42)C(C(=O)NCc2cccnc2)CCC3)cc1.
What is the InChIKey of 9-[(4-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydrocarbazole-4-carboxamide?
The InChIKey is DDDQDBPLDVGQIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O/c1-19-11-13-20(14-12-19)18-30-24-9-3-2-7-22(24)26-23(8-4-10-25(26)30)27(31)29-17-21-6-5-15-28-16-21/h2-3,5-7,9,11-16,23H,4,8,10,17-18H2,1H3,(H,29,31).
What are the key properties of 9-[(4-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydrocarbazole-4-carboxamide?
9-[(4-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydrocarbazole-4-carboxamide has a molecular weight of 409.53 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(4-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydrocarbazole-4-carboxamide is sourced from PubChem (CID 167090949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).