1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-thiophen-2-ylethanone

C19H22N2OS — CID 2999377

IUPAC1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-thiophen-2-ylethanone
SMILESCc1ccc2c(c1)C1CN(C)CCC1N2C(=O)Cc1cccs1
InChIInChI=1S/C19H22N2OS/c1-13-5-6-17-15(10-13)16-12-20(2)8-7-18(16)21(17)19(22)11-14-4-3-9-23-14/h3-6,9-10,16,18H,7-8,11-12H2,1-2H3
InChIKeyWBYGTLFZZPCXKY-UHFFFAOYSA-N
MW326.47 g/mol
LogP3.43
Rot. Bonds2

About 1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-thiophen-2-ylethanone

1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-thiophen-2-ylethanone (PubChem CID 2999377) has the molecular formula C19H22N2OS and a molecular weight of 326.47 g/mol. Its IUPAC name is 1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-thiophen-2-ylethanone
PubChem CID2999377
Molecular FormulaC19H22N2OS
Molecular Weight326.47 g/mol
Exact Mass326.15
IUPAC Name1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-thiophen-2-ylethanone
SMILESCc1ccc2c(c1)C1CN(C)CCC1N2C(=O)Cc1cccs1
InChIInChI=1S/C19H22N2OS/c1-13-5-6-17-15(10-13)16-12-20(2)8-7-18(16)21(17)19(22)11-14-4-3-9-23-14/h3-6,9-10,16,18H,7-8,11-12H2,1-2H3
InChIKeyWBYGTLFZZPCXKY-UHFFFAOYSA-N
XLogP3.43
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.47
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-thiophen-2-ylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-thiophen-2-ylethanone?
The IUPAC name of 1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-thiophen-2-ylethanone (CID 2999377) is 1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-thiophen-2-ylethanone.
What is the SMILES notation for 1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-thiophen-2-ylethanone?
The canonical SMILES for 1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-thiophen-2-ylethanone is Cc1ccc2c(c1)C1CN(C)CCC1N2C(=O)Cc1cccs1.
What is the InChIKey of 1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-thiophen-2-ylethanone?
The InChIKey is WBYGTLFZZPCXKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2OS/c1-13-5-6-17-15(10-13)16-12-20(2)8-7-18(16)21(17)19(22)11-14-4-3-9-23-14/h3-6,9-10,16,18H,7-8,11-12H2,1-2H3.
What are the key properties of 1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-thiophen-2-ylethanone?
1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-thiophen-2-ylethanone has a molecular weight of 326.47 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-thiophen-2-ylethanone is sourced from PubChem (CID 2999377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).