1-(3,4-dimethoxyphenyl)-1-ethyl-6-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indole

C22H26N2O2 — CID 18702241

IUPAC1-(3,4-dimethoxyphenyl)-1-ethyl-6-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCCC1(c2ccc(OC)c(OC)c2)NCCc2c1[nH]c1ccc(C)cc21
InChIInChI=1S/C22H26N2O2/c1-5-22(15-7-9-19(25-3)20(13-15)26-4)21-16(10-11-23-22)17-12-14(2)6-8-18(17)24-21/h6-9,12-13,23-24H,5,10-11H2,1-4H3
InChIKeyDAHHBWJOEKVXFP-UHFFFAOYSA-N
MW350.46 g/mol
LogP4.29
Rot. Bonds4

About 1-(3,4-dimethoxyphenyl)-1-ethyl-6-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indole

1-(3,4-dimethoxyphenyl)-1-ethyl-6-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 18702241) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-1-ethyl-6-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-1-ethyl-6-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID18702241
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC Name1-(3,4-dimethoxyphenyl)-1-ethyl-6-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCCC1(c2ccc(OC)c(OC)c2)NCCc2c1[nH]c1ccc(C)cc21
InChIInChI=1S/C22H26N2O2/c1-5-22(15-7-9-19(25-3)20(13-15)26-4)21-16(10-11-23-22)17-12-14(2)6-8-18(17)24-21/h6-9,12-13,23-24H,5,10-11H2,1-4H3
InChIKeyDAHHBWJOEKVXFP-UHFFFAOYSA-N
XLogP4.29
TPSA46.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-1-ethyl-6-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-1-ethyl-6-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indole (CID 18702241) is 1-(3,4-dimethoxyphenyl)-1-ethyl-6-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-1-ethyl-6-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-1-ethyl-6-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indole is CCC1(c2ccc(OC)c(OC)c2)NCCc2c1[nH]c1ccc(C)cc21.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-1-ethyl-6-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is DAHHBWJOEKVXFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2/c1-5-22(15-7-9-19(25-3)20(13-15)26-4)21-16(10-11-23-22)17-12-14(2)6-8-18(17)24-21/h6-9,12-13,23-24H,5,10-11H2,1-4H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-1-ethyl-6-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indole?
1-(3,4-dimethoxyphenyl)-1-ethyl-6-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 350.46 g/mol, XLogP of 4.29, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-1-ethyl-6-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 18702241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).