9-[(2,5-dimethylphenyl)methyl]-N-(pyridin-4-ylmethyl)-1,2,3,4-tetrahydrocarbazole-3-carboxamide

C28H29N3O — CID 154688122

IUPAC9-[(2,5-dimethylphenyl)methyl]-N-(pyridin-4-ylmethyl)-1,2,3,4-tetrahydrocarbazole-3-carboxamide
SMILESCc1ccc(C)c(Cn2c3c(c4ccccc42)CC(C(=O)NCc2ccncc2)CC3)c1
InChIInChI=1S/C28H29N3O/c1-19-7-8-20(2)23(15-19)18-31-26-6-4-3-5-24(26)25-16-22(9-10-27(25)31)28(32)30-17-21-11-13-29-14-12-21/h3-8,11-15,22H,9-10,16-18H2,1-2H3,(H,30,32)
InChIKeyAUSOOCRZFSFRHP-UHFFFAOYSA-N
MW423.56 g/mol
LogP5.12
Rot. Bonds5

About 9-[(2,5-dimethylphenyl)methyl]-N-(pyridin-4-ylmethyl)-1,2,3,4-tetrahydrocarbazole-3-carboxamide

9-[(2,5-dimethylphenyl)methyl]-N-(pyridin-4-ylmethyl)-1,2,3,4-tetrahydrocarbazole-3-carboxamide (PubChem CID 154688122) has the molecular formula C28H29N3O and a molecular weight of 423.56 g/mol. Its IUPAC name is 9-[(2,5-dimethylphenyl)methyl]-N-(pyridin-4-ylmethyl)-1,2,3,4-tetrahydrocarbazole-3-carboxamide.

Molecular Properties

Compound Name9-[(2,5-dimethylphenyl)methyl]-N-(pyridin-4-ylmethyl)-1,2,3,4-tetrahydrocarbazole-3-carboxamide
PubChem CID154688122
Molecular FormulaC28H29N3O
Molecular Weight423.56 g/mol
Exact Mass423.23
IUPAC Name9-[(2,5-dimethylphenyl)methyl]-N-(pyridin-4-ylmethyl)-1,2,3,4-tetrahydrocarbazole-3-carboxamide
SMILESCc1ccc(C)c(Cn2c3c(c4ccccc42)CC(C(=O)NCc2ccncc2)CC3)c1
InChIInChI=1S/C28H29N3O/c1-19-7-8-20(2)23(15-19)18-31-26-6-4-3-5-24(26)25-16-22(9-10-27(25)31)28(32)30-17-21-11-13-29-14-12-21/h3-8,11-15,22H,9-10,16-18H2,1-2H3,(H,30,32)
InChIKeyAUSOOCRZFSFRHP-UHFFFAOYSA-N
XLogP5.12
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.56
LogP ≤ 55.12
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

9-[(2,5-dimethylphenyl)methyl]-N-[(3-methylphenyl)methyl]-1,2,3,4-tetrahydrocarbazole-3-carboxamide
CID 154688234
N-[(2-methylphenyl)methyl]-9-(pyridin-4-ylmethyl)-1,2,3,4-tetrahydrocarbazole-3-carboxamide
CID 154688045
9-[(2,5-dimethylphenyl)methyl]-N-[(2-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazole-3-carboxamide
CID 164781397
(3S)-9-[(2,5-dimethylphenyl)methyl]-N,N-dimethyl-1,2,3,4-tetrahydrocarbazol-3-amine
CID 159511691
1-[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]-N-[(4-ethylphenyl)methyl]piperidine-4-carboxamide
CID 20886929
4-N-[(2-methylphenyl)methyl]-1-N-(pyridin-4-ylmethyl)cyclohexane-1,4-dicarboxamide
CID 109147996
1-[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]-N-[(3-fluorophenyl)methyl]piperidine-4-carboxamide
CID 20883075
1-[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
CID 20883026
(3S)-N-(2,3-dimethylphenyl)-9-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazole-3-carboxamide
CID 154688230
2-[(2,5-dimethylphenyl)methyl]-N-(pyridin-4-ylmethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide
CID 91924927
1-(2,4-dimethylphenyl)sulfonyl-N-(pyridin-4-ylmethyl)piperidine-4-carboxamide
CID 51155545
9-[(4-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydrocarbazole-4-carboxamide
CID 167090949

Frequently Asked Questions

What is the IUPAC name of 9-[(2,5-dimethylphenyl)methyl]-N-(pyridin-4-ylmethyl)-1,2,3,4-tetrahydrocarbazole-3-carboxamide?
The IUPAC name of 9-[(2,5-dimethylphenyl)methyl]-N-(pyridin-4-ylmethyl)-1,2,3,4-tetrahydrocarbazole-3-carboxamide (CID 154688122) is 9-[(2,5-dimethylphenyl)methyl]-N-(pyridin-4-ylmethyl)-1,2,3,4-tetrahydrocarbazole-3-carboxamide.
What is the SMILES notation for 9-[(2,5-dimethylphenyl)methyl]-N-(pyridin-4-ylmethyl)-1,2,3,4-tetrahydrocarbazole-3-carboxamide?
The canonical SMILES for 9-[(2,5-dimethylphenyl)methyl]-N-(pyridin-4-ylmethyl)-1,2,3,4-tetrahydrocarbazole-3-carboxamide is Cc1ccc(C)c(Cn2c3c(c4ccccc42)CC(C(=O)NCc2ccncc2)CC3)c1.
What is the InChIKey of 9-[(2,5-dimethylphenyl)methyl]-N-(pyridin-4-ylmethyl)-1,2,3,4-tetrahydrocarbazole-3-carboxamide?
The InChIKey is AUSOOCRZFSFRHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O/c1-19-7-8-20(2)23(15-19)18-31-26-6-4-3-5-24(26)25-16-22(9-10-27(25)31)28(32)30-17-21-11-13-29-14-12-21/h3-8,11-15,22H,9-10,16-18H2,1-2H3,(H,30,32).
What are the key properties of 9-[(2,5-dimethylphenyl)methyl]-N-(pyridin-4-ylmethyl)-1,2,3,4-tetrahydrocarbazole-3-carboxamide?
9-[(2,5-dimethylphenyl)methyl]-N-(pyridin-4-ylmethyl)-1,2,3,4-tetrahydrocarbazole-3-carboxamide has a molecular weight of 423.56 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2,5-dimethylphenyl)methyl]-N-(pyridin-4-ylmethyl)-1,2,3,4-tetrahydrocarbazole-3-carboxamide is sourced from PubChem (CID 154688122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).