(1S)-1-[(3,4-dimethoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

C20H22N2O2 — CID 6919090

IUPAC(1S)-1-[(3,4-dimethoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCOc1ccc(C[C@@H]2NCCc3c2[nH]c2ccccc32)cc1OC
InChIInChI=1S/C20H22N2O2/c1-23-18-8-7-13(12-19(18)24-2)11-17-20-15(9-10-21-17)14-5-3-4-6-16(14)22-20/h3-8,12,17,21-22H,9-11H2,1-2H3/t17-/m0/s1
InChIKeyYTQGNJREACYOPU-KRWDZBQOSA-N
MW322.41 g/mol
LogP3.61
Rot. Bonds4

About (1S)-1-[(3,4-dimethoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

(1S)-1-[(3,4-dimethoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 6919090) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is (1S)-1-[(3,4-dimethoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name(1S)-1-[(3,4-dimethoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
PubChem CID6919090
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Name(1S)-1-[(3,4-dimethoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCOc1ccc(C[C@@H]2NCCc3c2[nH]c2ccccc32)cc1OC
InChIInChI=1S/C20H22N2O2/c1-23-18-8-7-13(12-19(18)24-2)11-17-20-15(9-10-21-17)14-5-3-4-6-16(14)22-20/h3-8,12,17,21-22H,9-11H2,1-2H3/t17-/m0/s1
InChIKeyYTQGNJREACYOPU-KRWDZBQOSA-N
XLogP3.61
TPSA46.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

(1S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 135054905
1-[(3,4-dimethoxyphenyl)methyl]-5-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 171352699
6-cyclohexyl-1-[(3,4-dimethoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 10716225
2-(3,4-dimethoxyphenyl)-1-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)ethanone
CID 141468668
(1S)-1-[(3,4-dimethoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
CID 6919089
1-[(3-methoxy-4-methylphenyl)methyl]-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride
CID 161157060
8-chloro-1-[(3,4-dimethoxyphenyl)methyl]-6-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 67840831
8-bromo-1-[(3,4-dimethoxyphenyl)methyl]-7-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride
CID 18702244
8-chloro-1-[(3,4-dimethoxyphenyl)methyl]-6-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride
CID 67843802
2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-3-one
CID 83841846
1-[(4-methoxynaphthalen-1-yl)methyl]-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 10713288
(1R)-1-(3,4,5-trimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 933715

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(3,4-dimethoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The IUPAC name of (1S)-1-[(3,4-dimethoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 6919090) is (1S)-1-[(3,4-dimethoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.
What is the SMILES notation for (1S)-1-[(3,4-dimethoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The canonical SMILES for (1S)-1-[(3,4-dimethoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is COc1ccc(C[C@@H]2NCCc3c2[nH]c2ccccc32)cc1OC.
What is the InChIKey of (1S)-1-[(3,4-dimethoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The InChIKey is YTQGNJREACYOPU-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H22N2O2/c1-23-18-8-7-13(12-19(18)24-2)11-17-20-15(9-10-21-17)14-5-3-4-6-16(14)22-20/h3-8,12,17,21-22H,9-11H2,1-2H3/t17-/m0/s1.
What are the key properties of (1S)-1-[(3,4-dimethoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
(1S)-1-[(3,4-dimethoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole has a molecular weight of 322.41 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(3,4-dimethoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 6919090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).