1-[(3,4-dimethoxyphenyl)methyl]-5-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

C22H26N2O2 — CID 171352699

IUPAC1-[(3,4-dimethoxyphenyl)methyl]-5-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCCc1cccc2[nH]c3c(c12)CCNC3Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C22H26N2O2/c1-4-15-6-5-7-17-21(15)16-10-11-23-18(22(16)24-17)12-14-8-9-19(25-2)20(13-14)26-3/h5-9,13,18,23-24H,4,10-12H2,1-3H3
InChIKeyWDTSATDFWHUGLE-UHFFFAOYSA-N
MW350.46 g/mol
LogP4.18
Rot. Bonds5

About 1-[(3,4-dimethoxyphenyl)methyl]-5-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

1-[(3,4-dimethoxyphenyl)methyl]-5-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 171352699) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-5-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]-5-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
PubChem CID171352699
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]-5-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCCc1cccc2[nH]c3c(c12)CCNC3Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C22H26N2O2/c1-4-15-6-5-7-17-21(15)16-10-11-23-18(22(16)24-17)12-14-8-9-19(25-2)20(13-14)26-3/h5-9,13,18,23-24H,4,10-12H2,1-3H3
InChIKeyWDTSATDFWHUGLE-UHFFFAOYSA-N
XLogP4.18
TPSA46.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(3,4-dimethoxyphenyl)methyl]-5-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole with MolForge

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Related Compounds

(1S)-1-[(3,4-dimethoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 6919090
2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-3-one
CID 83841846
8-chloro-1-[(3,4-dimethoxyphenyl)methyl]-6-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 67840831
8-chloro-1-[(3,4-dimethoxyphenyl)methyl]-6-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride
CID 67843802
(1S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 135054905
6-cyclohexyl-1-[(3,4-dimethoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 10716225
1-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-5,7-diol
CID 12737280
(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 688594
8-bromo-1-[(3,4-dimethoxyphenyl)methyl]-7-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride
CID 18702244
1-[(3-methoxy-4-methylphenyl)methyl]-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride
CID 161157060
2-(3,4-dimethoxyphenyl)-1-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)ethanone
CID 141468668
1-[(2,3-dimethoxyphenyl)methyl]-5,6-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 141227278

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-5-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-5-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 171352699) is 1-[(3,4-dimethoxyphenyl)methyl]-5-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-5-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-5-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is CCc1cccc2[nH]c3c(c12)CCNC3Cc1ccc(OC)c(OC)c1.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-5-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The InChIKey is WDTSATDFWHUGLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2/c1-4-15-6-5-7-17-21(15)16-10-11-23-18(22(16)24-17)12-14-8-9-19(25-2)20(13-14)26-3/h5-9,13,18,23-24H,4,10-12H2,1-3H3.
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-5-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
1-[(3,4-dimethoxyphenyl)methyl]-5-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole has a molecular weight of 350.46 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methyl]-5-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 171352699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).