(3S)-3-(3,4-dimethoxyphenyl)-1,2,4,9-tetrahydrocarbazole-3-carbonitrile

C21H20N2O2 — CID 749910

IUPAC(3S)-3-(3,4-dimethoxyphenyl)-1,2,4,9-tetrahydrocarbazole-3-carbonitrile
SMILESCOc1ccc([C@]2(C#N)CCc3[nH]c4ccccc4c3C2)cc1OC
InChIInChI=1S/C21H20N2O2/c1-24-19-8-7-14(11-20(19)25-2)21(13-22)10-9-18-16(12-21)15-5-3-4-6-17(15)23-18/h3-8,11,23H,9-10,12H2,1-2H3/t21-/m1/s1
InChIKeyKQYRDYGVRCCLNT-OAQYLSRUSA-N
MW332.40 g/mol
LogP4.14
Rot. Bonds3

About (3S)-3-(3,4-dimethoxyphenyl)-1,2,4,9-tetrahydrocarbazole-3-carbonitrile

(3S)-3-(3,4-dimethoxyphenyl)-1,2,4,9-tetrahydrocarbazole-3-carbonitrile (PubChem CID 749910) has the molecular formula C21H20N2O2 and a molecular weight of 332.40 g/mol. Its IUPAC name is (3S)-3-(3,4-dimethoxyphenyl)-1,2,4,9-tetrahydrocarbazole-3-carbonitrile.

Molecular Properties

Compound Name(3S)-3-(3,4-dimethoxyphenyl)-1,2,4,9-tetrahydrocarbazole-3-carbonitrile
PubChem CID749910
Molecular FormulaC21H20N2O2
Molecular Weight332.40 g/mol
Exact Mass332.15
IUPAC Name(3S)-3-(3,4-dimethoxyphenyl)-1,2,4,9-tetrahydrocarbazole-3-carbonitrile
SMILESCOc1ccc([C@]2(C#N)CCc3[nH]c4ccccc4c3C2)cc1OC
InChIInChI=1S/C21H20N2O2/c1-24-19-8-7-14(11-20(19)25-2)21(13-22)10-9-18-16(12-21)15-5-3-4-6-17(15)23-18/h3-8,11,23H,9-10,12H2,1-2H3/t21-/m1/s1
InChIKeyKQYRDYGVRCCLNT-OAQYLSRUSA-N
XLogP4.14
TPSA58.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 54.14
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

2-(3,4-dimethoxyphenyl)spiro[3.4]octane-2-carbonitrile
CID 65003162
1-(3,4-dimethoxyphenyl)-4-hydroxycyclohexane-1,4-dicarbonitrile
CID 3757105
1-(4-ethoxy-3-methoxyphenyl)cyclopropane-1-carbonitrile
CID 116989214
(3-methyl-1,2,4,9-tetrahydrocarbazol-3-yl)methanol
CID 71051189
6-methoxy-3,3-dimethyl-1,2,4,9-tetrahydrocarbazole
CID 65335451
4-(2,3-dihydro-1H-inden-2-ylamino)-1-(3,4-dimethoxyphenyl)cyclohexane-1-carbonitrile;hydrochloride
CID 14392041
5-(3-cyclopentyloxy-4-methoxyphenyl)-1-methyl-6,7-dihydro-4H-indazole-5-carbonitrile
CID 10450601
2-(3,4-dimethoxyphenyl)-1-(2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)ethanone
CID 84581794
1-(3-cyclopentyloxy-4-methoxyphenyl)-4-methoxycyclohex-3-ene-1-carbonitrile
CID 15293880
methyl 4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)-2-methylcyclohexene-1-carboxylate
CID 152635732
methyl 4-cyano-4-(3,4-dimethoxyphenyl)cyclohexane-1-carboxylate
CID 909010
1-(3,4-dimethoxyphenyl)-2,2-dimethylcyclopropane-1-carbonitrile
CID 116842265

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3,4-dimethoxyphenyl)-1,2,4,9-tetrahydrocarbazole-3-carbonitrile?
The IUPAC name of (3S)-3-(3,4-dimethoxyphenyl)-1,2,4,9-tetrahydrocarbazole-3-carbonitrile (CID 749910) is (3S)-3-(3,4-dimethoxyphenyl)-1,2,4,9-tetrahydrocarbazole-3-carbonitrile.
What is the SMILES notation for (3S)-3-(3,4-dimethoxyphenyl)-1,2,4,9-tetrahydrocarbazole-3-carbonitrile?
The canonical SMILES for (3S)-3-(3,4-dimethoxyphenyl)-1,2,4,9-tetrahydrocarbazole-3-carbonitrile is COc1ccc([C@]2(C#N)CCc3[nH]c4ccccc4c3C2)cc1OC.
What is the InChIKey of (3S)-3-(3,4-dimethoxyphenyl)-1,2,4,9-tetrahydrocarbazole-3-carbonitrile?
The InChIKey is KQYRDYGVRCCLNT-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H20N2O2/c1-24-19-8-7-14(11-20(19)25-2)21(13-22)10-9-18-16(12-21)15-5-3-4-6-17(15)23-18/h3-8,11,23H,9-10,12H2,1-2H3/t21-/m1/s1.
What are the key properties of (3S)-3-(3,4-dimethoxyphenyl)-1,2,4,9-tetrahydrocarbazole-3-carbonitrile?
(3S)-3-(3,4-dimethoxyphenyl)-1,2,4,9-tetrahydrocarbazole-3-carbonitrile has a molecular weight of 332.40 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3,4-dimethoxyphenyl)-1,2,4,9-tetrahydrocarbazole-3-carbonitrile is sourced from PubChem (CID 749910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).