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

C29H29FN2O — CID 164781397

IUPAC9-[(2,5-dimethylphenyl)methyl]-N-[(2-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazole-3-carboxamide
SMILESCc1ccc(C)c(Cn2c3c(c4ccccc42)CC(C(=O)NCc2ccccc2F)CC3)c1
InChIInChI=1S/C29H29FN2O/c1-19-11-12-20(2)23(15-19)18-32-27-10-6-4-8-24(27)25-16-21(13-14-28(25)32)29(33)31-17-22-7-3-5-9-26(22)30/h3-12,15,21H,13-14,16-18H2,1-2H3,(H,31,33)
InChIKeyMAXDUWNNCCNRHW-UHFFFAOYSA-N
MW440.56 g/mol
LogP5.87
Rot. Bonds5

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

9-[(2,5-dimethylphenyl)methyl]-N-[(2-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazole-3-carboxamide (PubChem CID 164781397) has the molecular formula C29H29FN2O and a molecular weight of 440.56 g/mol. Its IUPAC name is 9-[(2,5-dimethylphenyl)methyl]-N-[(2-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazole-3-carboxamide.

Molecular Properties

Compound Name9-[(2,5-dimethylphenyl)methyl]-N-[(2-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazole-3-carboxamide
PubChem CID164781397
Molecular FormulaC29H29FN2O
Molecular Weight440.56 g/mol
Exact Mass440.23
IUPAC Name9-[(2,5-dimethylphenyl)methyl]-N-[(2-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazole-3-carboxamide
SMILESCc1ccc(C)c(Cn2c3c(c4ccccc42)CC(C(=O)NCc2ccccc2F)CC3)c1
InChIInChI=1S/C29H29FN2O/c1-19-11-12-20(2)23(15-19)18-32-27-10-6-4-8-24(27)25-16-21(13-14-28(25)32)29(33)31-17-22-7-3-5-9-26(22)30/h3-12,15,21H,13-14,16-18H2,1-2H3,(H,31,33)
InChIKeyMAXDUWNNCCNRHW-UHFFFAOYSA-N
XLogP5.87
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.56
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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
9-[(2,5-dimethylphenyl)methyl]-N-(pyridin-4-ylmethyl)-1,2,3,4-tetrahydrocarbazole-3-carboxamide
CID 154688122
N-[(2-methylphenyl)methyl]-9-(pyridin-4-ylmethyl)-1,2,3,4-tetrahydrocarbazole-3-carboxamide
CID 154688045
(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-[(3-fluorophenyl)methyl]piperidine-4-carboxamide
CID 20883075
(3S)-N-(2,3-dimethylphenyl)-9-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazole-3-carboxamide
CID 154688230
(3R)-N-[(2S)-1-[(2,5-dimethylphenyl)methylamino]-1-oxobutan-2-yl]-1-[(2-fluorophenyl)methyl]piperidine-3-carboxamide
CID 166429239
1-[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]-N-[(4-ethylphenyl)methyl]piperidine-4-carboxamide
CID 20886929
2-[3-[(2-fluorophenyl)carbamoyl]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 11696297
9-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N-[(2-methoxyphenyl)methyl]-1,2,3,4-tetrahydrocarbazole-3-carboxamide
CID 164781527
9-[(2,5-dimethylphenyl)methyl]carbazole
CID 174908792
1-[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
CID 20883026

Frequently Asked Questions

What is the IUPAC name of 9-[(2,5-dimethylphenyl)methyl]-N-[(2-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazole-3-carboxamide?
The IUPAC name of 9-[(2,5-dimethylphenyl)methyl]-N-[(2-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazole-3-carboxamide (CID 164781397) is 9-[(2,5-dimethylphenyl)methyl]-N-[(2-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazole-3-carboxamide.
What is the SMILES notation for 9-[(2,5-dimethylphenyl)methyl]-N-[(2-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazole-3-carboxamide?
The canonical SMILES for 9-[(2,5-dimethylphenyl)methyl]-N-[(2-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazole-3-carboxamide is Cc1ccc(C)c(Cn2c3c(c4ccccc42)CC(C(=O)NCc2ccccc2F)CC3)c1.
What is the InChIKey of 9-[(2,5-dimethylphenyl)methyl]-N-[(2-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazole-3-carboxamide?
The InChIKey is MAXDUWNNCCNRHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN2O/c1-19-11-12-20(2)23(15-19)18-32-27-10-6-4-8-24(27)25-16-21(13-14-28(25)32)29(33)31-17-22-7-3-5-9-26(22)30/h3-12,15,21H,13-14,16-18H2,1-2H3,(H,31,33).
What are the key properties of 9-[(2,5-dimethylphenyl)methyl]-N-[(2-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazole-3-carboxamide?
9-[(2,5-dimethylphenyl)methyl]-N-[(2-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazole-3-carboxamide has a molecular weight of 440.56 g/mol, XLogP of 5.87, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2,5-dimethylphenyl)methyl]-N-[(2-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazole-3-carboxamide is sourced from PubChem (CID 164781397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).