6-methyl-1-(3-methylthiophen-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

C17H18N2S — CID 3630652

IUPAC6-methyl-1-(3-methylthiophen-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCc1ccc2[nH]c3c(c2c1)CCNC3c1sccc1C
InChIInChI=1S/C17H18N2S/c1-10-3-4-14-13(9-10)12-5-7-18-16(15(12)19-14)17-11(2)6-8-20-17/h3-4,6,8-9,16,18-19H,5,7H2,1-2H3
InChIKeyHGZGKJUBIOQCIQ-UHFFFAOYSA-N
MW282.41 g/mol
LogP4.08
Rot. Bonds1

About 6-methyl-1-(3-methylthiophen-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

6-methyl-1-(3-methylthiophen-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 3630652) has the molecular formula C17H18N2S and a molecular weight of 282.41 g/mol. Its IUPAC name is 6-methyl-1-(3-methylthiophen-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name6-methyl-1-(3-methylthiophen-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
PubChem CID3630652
Molecular FormulaC17H18N2S
Molecular Weight282.41 g/mol
Exact Mass282.12
IUPAC Name6-methyl-1-(3-methylthiophen-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCc1ccc2[nH]c3c(c2c1)CCNC3c1sccc1C
InChIInChI=1S/C17H18N2S/c1-10-3-4-14-13(9-10)12-5-7-18-16(15(12)19-14)17-11(2)6-8-20-17/h3-4,6,8-9,16,18-19H,5,7H2,1-2H3
InChIKeyHGZGKJUBIOQCIQ-UHFFFAOYSA-N
XLogP4.08
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

1-(2,4-dimethylphenyl)-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 5238233
1-(4-methoxy-3,5-dimethylphenyl)-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3505965
1-(4-fluorophenyl)-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride
CID 90484169
1-(3-bromo-5-methylphenyl)-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4618406
6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxylic acid
CID 17389654
1-cyclobutyl-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 141010505
1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 5115366
1-(5-chloro-2-ethoxy-3-methylphenyl)-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3522427
1-(3-chloro-4-methoxyphenyl)-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4678634
1-(1-ethylpyrazol-4-yl)-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride
CID 90484170
2-(6-bromo-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)-4-methylphenol
CID 143312751
6-chloro-1-(3,5-dimethylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3915383

Frequently Asked Questions

What is the IUPAC name of 6-methyl-1-(3-methylthiophen-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The IUPAC name of 6-methyl-1-(3-methylthiophen-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 3630652) is 6-methyl-1-(3-methylthiophen-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.
What is the SMILES notation for 6-methyl-1-(3-methylthiophen-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The canonical SMILES for 6-methyl-1-(3-methylthiophen-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is Cc1ccc2[nH]c3c(c2c1)CCNC3c1sccc1C.
What is the InChIKey of 6-methyl-1-(3-methylthiophen-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The InChIKey is HGZGKJUBIOQCIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2S/c1-10-3-4-14-13(9-10)12-5-7-18-16(15(12)19-14)17-11(2)6-8-20-17/h3-4,6,8-9,16,18-19H,5,7H2,1-2H3.
What are the key properties of 6-methyl-1-(3-methylthiophen-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
6-methyl-1-(3-methylthiophen-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole has a molecular weight of 282.41 g/mol, XLogP of 4.08, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1-(3-methylthiophen-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 3630652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).