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

C28H27FN2O — CID 154688230

IUPAC(3S)-N-(2,3-dimethylphenyl)-9-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazole-3-carboxamide
SMILESCc1cccc(NC(=O)[C@H]2CCc3c(c4ccccc4n3Cc3cccc(F)c3)C2)c1C
InChIInChI=1S/C28H27FN2O/c1-18-7-5-11-25(19(18)2)30-28(32)21-13-14-27-24(16-21)23-10-3-4-12-26(23)31(27)17-20-8-6-9-22(29)15-20/h3-12,15,21H,13-14,16-17H2,1-2H3,(H,30,32)/t21-/m0/s1
InChIKeyQNMXRFPVVPNHCN-NRFANRHFSA-N
MW426.54 g/mol
LogP6.19
Rot. Bonds4

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

(3S)-N-(2,3-dimethylphenyl)-9-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazole-3-carboxamide (PubChem CID 154688230) has the molecular formula C28H27FN2O and a molecular weight of 426.54 g/mol. Its IUPAC name is (3S)-N-(2,3-dimethylphenyl)-9-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazole-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(2,3-dimethylphenyl)-9-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazole-3-carboxamide
PubChem CID154688230
Molecular FormulaC28H27FN2O
Molecular Weight426.54 g/mol
Exact Mass426.21
IUPAC Name(3S)-N-(2,3-dimethylphenyl)-9-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazole-3-carboxamide
SMILESCc1cccc(NC(=O)[C@H]2CCc3c(c4ccccc4n3Cc3cccc(F)c3)C2)c1C
InChIInChI=1S/C28H27FN2O/c1-18-7-5-11-25(19(18)2)30-28(32)21-13-14-27-24(16-21)23-10-3-4-12-26(23)31(27)17-20-8-6-9-22(29)15-20/h3-12,15,21H,13-14,16-17H2,1-2H3,(H,30,32)/t21-/m0/s1
InChIKeyQNMXRFPVVPNHCN-NRFANRHFSA-N
XLogP6.19
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.54
LogP ≤ 56.19
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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Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2,3-dimethylphenyl)-9-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazole-3-carboxamide?
The IUPAC name of (3S)-N-(2,3-dimethylphenyl)-9-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazole-3-carboxamide (CID 154688230) is (3S)-N-(2,3-dimethylphenyl)-9-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazole-3-carboxamide.
What is the SMILES notation for (3S)-N-(2,3-dimethylphenyl)-9-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazole-3-carboxamide?
The canonical SMILES for (3S)-N-(2,3-dimethylphenyl)-9-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazole-3-carboxamide is Cc1cccc(NC(=O)[C@H]2CCc3c(c4ccccc4n3Cc3cccc(F)c3)C2)c1C.
What is the InChIKey of (3S)-N-(2,3-dimethylphenyl)-9-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazole-3-carboxamide?
The InChIKey is QNMXRFPVVPNHCN-NRFANRHFSA-N. The full InChI is InChI=1S/C28H27FN2O/c1-18-7-5-11-25(19(18)2)30-28(32)21-13-14-27-24(16-21)23-10-3-4-12-26(23)31(27)17-20-8-6-9-22(29)15-20/h3-12,15,21H,13-14,16-17H2,1-2H3,(H,30,32)/t21-/m0/s1.
What are the key properties of (3S)-N-(2,3-dimethylphenyl)-9-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazole-3-carboxamide?
(3S)-N-(2,3-dimethylphenyl)-9-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazole-3-carboxamide has a molecular weight of 426.54 g/mol, XLogP of 6.19, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(2,3-dimethylphenyl)-9-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazole-3-carboxamide is sourced from PubChem (CID 154688230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).