2,8-dimethyl-5-(2-thiophen-3-ylethynyl)-3,4-dihydro-1H-pyrido[4,3-b]indole

C19H18N2S — CID 59455244

IUPAC2,8-dimethyl-5-(2-thiophen-3-ylethynyl)-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESCc1ccc2c(c1)c1c(n2C#Cc2ccsc2)CCN(C)C1
InChIInChI=1S/C19H18N2S/c1-14-3-4-18-16(11-14)17-12-20(2)8-6-19(17)21(18)9-5-15-7-10-22-13-15/h3-4,7,10-11,13H,6,8,12H2,1-2H3
InChIKeyNHNPNEDZWNARCD-UHFFFAOYSA-N
MW306.43 g/mol
LogP3.86
Rot. Bonds

About 2,8-dimethyl-5-(2-thiophen-3-ylethynyl)-3,4-dihydro-1H-pyrido[4,3-b]indole

2,8-dimethyl-5-(2-thiophen-3-ylethynyl)-3,4-dihydro-1H-pyrido[4,3-b]indole (PubChem CID 59455244) has the molecular formula C19H18N2S and a molecular weight of 306.43 g/mol. Its IUPAC name is 2,8-dimethyl-5-(2-thiophen-3-ylethynyl)-3,4-dihydro-1H-pyrido[4,3-b]indole.

Molecular Properties

Compound Name2,8-dimethyl-5-(2-thiophen-3-ylethynyl)-3,4-dihydro-1H-pyrido[4,3-b]indole
PubChem CID59455244
Molecular FormulaC19H18N2S
Molecular Weight306.43 g/mol
Exact Mass306.12
IUPAC Name2,8-dimethyl-5-(2-thiophen-3-ylethynyl)-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESCc1ccc2c(c1)c1c(n2C#Cc2ccsc2)CCN(C)C1
InChIInChI=1S/C19H18N2S/c1-14-3-4-18-16(11-14)17-12-20(2)8-6-19(17)21(18)9-5-15-7-10-22-13-15/h3-4,7,10-11,13H,6,8,12H2,1-2H3
InChIKeyNHNPNEDZWNARCD-UHFFFAOYSA-N
XLogP3.86
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,8-dimethyl-5-(2-thiophen-3-ylethynyl)-3,4-dihydro-1H-pyrido[4,3-b]indole?
The IUPAC name of 2,8-dimethyl-5-(2-thiophen-3-ylethynyl)-3,4-dihydro-1H-pyrido[4,3-b]indole (CID 59455244) is 2,8-dimethyl-5-(2-thiophen-3-ylethynyl)-3,4-dihydro-1H-pyrido[4,3-b]indole.
What is the SMILES notation for 2,8-dimethyl-5-(2-thiophen-3-ylethynyl)-3,4-dihydro-1H-pyrido[4,3-b]indole?
The canonical SMILES for 2,8-dimethyl-5-(2-thiophen-3-ylethynyl)-3,4-dihydro-1H-pyrido[4,3-b]indole is Cc1ccc2c(c1)c1c(n2C#Cc2ccsc2)CCN(C)C1.
What is the InChIKey of 2,8-dimethyl-5-(2-thiophen-3-ylethynyl)-3,4-dihydro-1H-pyrido[4,3-b]indole?
The InChIKey is NHNPNEDZWNARCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2S/c1-14-3-4-18-16(11-14)17-12-20(2)8-6-19(17)21(18)9-5-15-7-10-22-13-15/h3-4,7,10-11,13H,6,8,12H2,1-2H3.
What are the key properties of 2,8-dimethyl-5-(2-thiophen-3-ylethynyl)-3,4-dihydro-1H-pyrido[4,3-b]indole?
2,8-dimethyl-5-(2-thiophen-3-ylethynyl)-3,4-dihydro-1H-pyrido[4,3-b]indole has a molecular weight of 306.43 g/mol, XLogP of 3.86, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-dimethyl-5-(2-thiophen-3-ylethynyl)-3,4-dihydro-1H-pyrido[4,3-b]indole is sourced from PubChem (CID 59455244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).