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

C27H27N3O — CID 154688045

IUPACN-[(2-methylphenyl)methyl]-9-(pyridin-4-ylmethyl)-1,2,3,4-tetrahydrocarbazole-3-carboxamide
SMILESCc1ccccc1CNC(=O)C1CCc2c(c3ccccc3n2Cc2ccncc2)C1
InChIInChI=1S/C27H27N3O/c1-19-6-2-3-7-22(19)17-29-27(31)21-10-11-26-24(16-21)23-8-4-5-9-25(23)30(26)18-20-12-14-28-15-13-20/h2-9,12-15,21H,10-11,16-18H2,1H3,(H,29,31)
InChIKeyPASBAUYONZKACI-UHFFFAOYSA-N
MW409.53 g/mol
LogP4.81
Rot. Bonds5

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

N-[(2-methylphenyl)methyl]-9-(pyridin-4-ylmethyl)-1,2,3,4-tetrahydrocarbazole-3-carboxamide (PubChem CID 154688045) has the molecular formula C27H27N3O and a molecular weight of 409.53 g/mol. Its IUPAC name is N-[(2-methylphenyl)methyl]-9-(pyridin-4-ylmethyl)-1,2,3,4-tetrahydrocarbazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2-methylphenyl)methyl]-9-(pyridin-4-ylmethyl)-1,2,3,4-tetrahydrocarbazole-3-carboxamide
PubChem CID154688045
Molecular FormulaC27H27N3O
Molecular Weight409.53 g/mol
Exact Mass409.22
IUPAC NameN-[(2-methylphenyl)methyl]-9-(pyridin-4-ylmethyl)-1,2,3,4-tetrahydrocarbazole-3-carboxamide
SMILESCc1ccccc1CNC(=O)C1CCc2c(c3ccccc3n2Cc2ccncc2)C1
InChIInChI=1S/C27H27N3O/c1-19-6-2-3-7-22(19)17-29-27(31)21-10-11-26-24(16-21)23-8-4-5-9-25(23)30(26)18-20-12-14-28-15-13-20/h2-9,12-15,21H,10-11,16-18H2,1H3,(H,29,31)
InChIKeyPASBAUYONZKACI-UHFFFAOYSA-N
XLogP4.81
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 54.81
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-(pyridin-4-ylmethyl)-1,2,3,4-tetrahydrocarbazole-3-carboxamide
CID 154688122
9-[(2,5-dimethylphenyl)methyl]-N-[(2-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazole-3-carboxamide
CID 164781397
9-[(2,5-dimethylphenyl)methyl]-N-[(3-methylphenyl)methyl]-1,2,3,4-tetrahydrocarbazole-3-carboxamide
CID 154688234
4-N-[(2-methylphenyl)methyl]-1-N-(pyridin-4-ylmethyl)cyclohexane-1,4-dicarboxamide
CID 109147996
(3S)-N-(2,3-dimethylphenyl)-9-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazole-3-carboxamide
CID 154688230
1-(4-benzyl-3-oxoquinoxalin-2-yl)-N-[(2-methylphenyl)methyl]piperidine-4-carboxamide
CID 30445028
ethyl 5-(pyridin-4-ylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
CID 25019455
N-[(4-methoxyphenyl)methyl]-5-(pyridin-4-ylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxamide
CID 154688280
9-[(4-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydrocarbazole-4-carboxamide
CID 167090949
5-(pyridin-4-ylmethyl)-1,2,3,4-tetrahydropyrido[4,3-b]indole
CID 58146998
N-[(2-methylphenyl)methyl]-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 46281686
2-methyl-N-[(2-methylphenyl)methyl]-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazole-8-carboxamide
CID 113200923

Frequently Asked Questions

What is the IUPAC name of N-[(2-methylphenyl)methyl]-9-(pyridin-4-ylmethyl)-1,2,3,4-tetrahydrocarbazole-3-carboxamide?
The IUPAC name of N-[(2-methylphenyl)methyl]-9-(pyridin-4-ylmethyl)-1,2,3,4-tetrahydrocarbazole-3-carboxamide (CID 154688045) is N-[(2-methylphenyl)methyl]-9-(pyridin-4-ylmethyl)-1,2,3,4-tetrahydrocarbazole-3-carboxamide.
What is the SMILES notation for N-[(2-methylphenyl)methyl]-9-(pyridin-4-ylmethyl)-1,2,3,4-tetrahydrocarbazole-3-carboxamide?
The canonical SMILES for N-[(2-methylphenyl)methyl]-9-(pyridin-4-ylmethyl)-1,2,3,4-tetrahydrocarbazole-3-carboxamide is Cc1ccccc1CNC(=O)C1CCc2c(c3ccccc3n2Cc2ccncc2)C1.
What is the InChIKey of N-[(2-methylphenyl)methyl]-9-(pyridin-4-ylmethyl)-1,2,3,4-tetrahydrocarbazole-3-carboxamide?
The InChIKey is PASBAUYONZKACI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O/c1-19-6-2-3-7-22(19)17-29-27(31)21-10-11-26-24(16-21)23-8-4-5-9-25(23)30(26)18-20-12-14-28-15-13-20/h2-9,12-15,21H,10-11,16-18H2,1H3,(H,29,31).
What are the key properties of N-[(2-methylphenyl)methyl]-9-(pyridin-4-ylmethyl)-1,2,3,4-tetrahydrocarbazole-3-carboxamide?
N-[(2-methylphenyl)methyl]-9-(pyridin-4-ylmethyl)-1,2,3,4-tetrahydrocarbazole-3-carboxamide has a molecular weight of 409.53 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methylphenyl)methyl]-9-(pyridin-4-ylmethyl)-1,2,3,4-tetrahydrocarbazole-3-carboxamide is sourced from PubChem (CID 154688045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).