2,8-dimethyl-5-[(Z)-2-(4-methylthiophen-2-yl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole

C21H24N2S — CID 71275295

IUPAC2,8-dimethyl-5-[(Z)-2-(4-methylthiophen-2-yl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESC/C(=C/n1c2c(c3cc(C)ccc31)CN(C)CC2)c1cc(C)cs1
InChIInChI=1S/C21H24N2S/c1-14-5-6-19-17(9-14)18-12-22(4)8-7-20(18)23(19)11-16(3)21-10-15(2)13-24-21/h5-6,9-11,13H,7-8,12H2,1-4H3/b16-11-
InChIKeyKTCJPYBIOBLCRU-WJDWOHSUSA-N
MW336.50 g/mol
LogP5.33
Rot. Bonds2

About 2,8-dimethyl-5-[(Z)-2-(4-methylthiophen-2-yl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole

2,8-dimethyl-5-[(Z)-2-(4-methylthiophen-2-yl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole (PubChem CID 71275295) has the molecular formula C21H24N2S and a molecular weight of 336.50 g/mol. Its IUPAC name is 2,8-dimethyl-5-[(Z)-2-(4-methylthiophen-2-yl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole.

Molecular Properties

Compound Name2,8-dimethyl-5-[(Z)-2-(4-methylthiophen-2-yl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
PubChem CID71275295
Molecular FormulaC21H24N2S
Molecular Weight336.50 g/mol
Exact Mass336.17
IUPAC Name2,8-dimethyl-5-[(Z)-2-(4-methylthiophen-2-yl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESC/C(=C/n1c2c(c3cc(C)ccc31)CN(C)CC2)c1cc(C)cs1
InChIInChI=1S/C21H24N2S/c1-14-5-6-19-17(9-14)18-12-22(4)8-7-20(18)23(19)11-16(3)21-10-15(2)13-24-21/h5-6,9-11,13H,7-8,12H2,1-4H3/b16-11-
InChIKeyKTCJPYBIOBLCRU-WJDWOHSUSA-N
XLogP5.33
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.50
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2,8-dimethyl-5-[(Z)-2-(4-methylthiophen-2-yl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole 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 2,8-dimethyl-5-[(Z)-2-(4-methylthiophen-2-yl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole?
The IUPAC name of 2,8-dimethyl-5-[(Z)-2-(4-methylthiophen-2-yl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole (CID 71275295) is 2,8-dimethyl-5-[(Z)-2-(4-methylthiophen-2-yl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole.
What is the SMILES notation for 2,8-dimethyl-5-[(Z)-2-(4-methylthiophen-2-yl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole?
The canonical SMILES for 2,8-dimethyl-5-[(Z)-2-(4-methylthiophen-2-yl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole is C/C(=C/n1c2c(c3cc(C)ccc31)CN(C)CC2)c1cc(C)cs1.
What is the InChIKey of 2,8-dimethyl-5-[(Z)-2-(4-methylthiophen-2-yl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole?
The InChIKey is KTCJPYBIOBLCRU-WJDWOHSUSA-N. The full InChI is InChI=1S/C21H24N2S/c1-14-5-6-19-17(9-14)18-12-22(4)8-7-20(18)23(19)11-16(3)21-10-15(2)13-24-21/h5-6,9-11,13H,7-8,12H2,1-4H3/b16-11-.
What are the key properties of 2,8-dimethyl-5-[(Z)-2-(4-methylthiophen-2-yl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole?
2,8-dimethyl-5-[(Z)-2-(4-methylthiophen-2-yl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole has a molecular weight of 336.50 g/mol, XLogP of 5.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-dimethyl-5-[(Z)-2-(4-methylthiophen-2-yl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole is sourced from PubChem (CID 71275295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).