(3S)-9-[(2,5-dimethylphenyl)methyl]-N,N-dimethyl-1,2,3,4-tetrahydrocarbazol-3-amine

C23H28N2 — CID 159511691

IUPAC(3S)-9-[(2,5-dimethylphenyl)methyl]-N,N-dimethyl-1,2,3,4-tetrahydrocarbazol-3-amine
SMILESCc1ccc(C)c(Cn2c3c(c4ccccc42)C[C@@H](N(C)C)CC3)c1
InChIInChI=1S/C23H28N2/c1-16-9-10-17(2)18(13-16)15-25-22-8-6-5-7-20(22)21-14-19(24(3)4)11-12-23(21)25/h5-10,13,19H,11-12,14-15H2,1-4H3/t19-/m0/s1
InChIKeyMARKOSMEWPTGFV-IBGZPJMESA-N
MW332.49 g/mol
LogP4.73
Rot. Bonds3

About (3S)-9-[(2,5-dimethylphenyl)methyl]-N,N-dimethyl-1,2,3,4-tetrahydrocarbazol-3-amine

(3S)-9-[(2,5-dimethylphenyl)methyl]-N,N-dimethyl-1,2,3,4-tetrahydrocarbazol-3-amine (PubChem CID 159511691) has the molecular formula C23H28N2 and a molecular weight of 332.49 g/mol. Its IUPAC name is (3S)-9-[(2,5-dimethylphenyl)methyl]-N,N-dimethyl-1,2,3,4-tetrahydrocarbazol-3-amine.

Molecular Properties

Compound Name(3S)-9-[(2,5-dimethylphenyl)methyl]-N,N-dimethyl-1,2,3,4-tetrahydrocarbazol-3-amine
PubChem CID159511691
Molecular FormulaC23H28N2
Molecular Weight332.49 g/mol
Exact Mass332.23
IUPAC Name(3S)-9-[(2,5-dimethylphenyl)methyl]-N,N-dimethyl-1,2,3,4-tetrahydrocarbazol-3-amine
SMILESCc1ccc(C)c(Cn2c3c(c4ccccc42)C[C@@H](N(C)C)CC3)c1
InChIInChI=1S/C23H28N2/c1-16-9-10-17(2)18(13-16)15-25-22-8-6-5-7-20(22)21-14-19(24(3)4)11-12-23(21)25/h5-10,13,19H,11-12,14-15H2,1-4H3/t19-/m0/s1
InChIKeyMARKOSMEWPTGFV-IBGZPJMESA-N
XLogP4.73
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.49
LogP ≤ 54.73
H-Bond Donors ≤ 50
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)-9-[(2,5-dimethylphenyl)methyl]-N,N-dimethyl-1,2,3,4-tetrahydrocarbazol-3-amine?
The IUPAC name of (3S)-9-[(2,5-dimethylphenyl)methyl]-N,N-dimethyl-1,2,3,4-tetrahydrocarbazol-3-amine (CID 159511691) is (3S)-9-[(2,5-dimethylphenyl)methyl]-N,N-dimethyl-1,2,3,4-tetrahydrocarbazol-3-amine.
What is the SMILES notation for (3S)-9-[(2,5-dimethylphenyl)methyl]-N,N-dimethyl-1,2,3,4-tetrahydrocarbazol-3-amine?
The canonical SMILES for (3S)-9-[(2,5-dimethylphenyl)methyl]-N,N-dimethyl-1,2,3,4-tetrahydrocarbazol-3-amine is Cc1ccc(C)c(Cn2c3c(c4ccccc42)C[C@@H](N(C)C)CC3)c1.
What is the InChIKey of (3S)-9-[(2,5-dimethylphenyl)methyl]-N,N-dimethyl-1,2,3,4-tetrahydrocarbazol-3-amine?
The InChIKey is MARKOSMEWPTGFV-IBGZPJMESA-N. The full InChI is InChI=1S/C23H28N2/c1-16-9-10-17(2)18(13-16)15-25-22-8-6-5-7-20(22)21-14-19(24(3)4)11-12-23(21)25/h5-10,13,19H,11-12,14-15H2,1-4H3/t19-/m0/s1.
What are the key properties of (3S)-9-[(2,5-dimethylphenyl)methyl]-N,N-dimethyl-1,2,3,4-tetrahydrocarbazol-3-amine?
(3S)-9-[(2,5-dimethylphenyl)methyl]-N,N-dimethyl-1,2,3,4-tetrahydrocarbazol-3-amine has a molecular weight of 332.49 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-9-[(2,5-dimethylphenyl)methyl]-N,N-dimethyl-1,2,3,4-tetrahydrocarbazol-3-amine is sourced from PubChem (CID 159511691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).