5-methyl-N-(4-methylsulfanylphenyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxamide

C20H21N3OS — CID 42695075

IUPAC5-methyl-N-(4-methylsulfanylphenyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxamide
SMILESCSc1ccc(NC(=O)N2CCc3c(c4ccccc4n3C)C2)cc1
InChIInChI=1S/C20H21N3OS/c1-22-18-6-4-3-5-16(18)17-13-23(12-11-19(17)22)20(24)21-14-7-9-15(25-2)10-8-14/h3-10H,11-13H2,1-2H3,(H,21,24)
InChIKeyKJSQRPSXJGJILP-UHFFFAOYSA-N
MW351.48 g/mol
LogP4.49
Rot. Bonds2

About 5-methyl-N-(4-methylsulfanylphenyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxamide

5-methyl-N-(4-methylsulfanylphenyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxamide (PubChem CID 42695075) has the molecular formula C20H21N3OS and a molecular weight of 351.48 g/mol. Its IUPAC name is 5-methyl-N-(4-methylsulfanylphenyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxamide.

Molecular Properties

Compound Name5-methyl-N-(4-methylsulfanylphenyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxamide
PubChem CID42695075
Molecular FormulaC20H21N3OS
Molecular Weight351.48 g/mol
Exact Mass351.14
IUPAC Name5-methyl-N-(4-methylsulfanylphenyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxamide
SMILESCSc1ccc(NC(=O)N2CCc3c(c4ccccc4n3C)C2)cc1
InChIInChI=1S/C20H21N3OS/c1-22-18-6-4-3-5-16(18)17-13-23(12-11-19(17)22)20(24)21-14-7-9-15(25-2)10-8-14/h3-10H,11-13H2,1-2H3,(H,21,24)
InChIKeyKJSQRPSXJGJILP-UHFFFAOYSA-N
XLogP4.49
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.48
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxamide
CID 42695045
2-chloro-1-(5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)ethanone
CID 42695028
ethyl 4-[(8-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carbonyl)amino]benzoate
CID 42883379
(4-chlorophenyl)-(5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)methanone
CID 113089107
N-[7-(hydroxyamino)-7-oxoheptyl]-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxamide
CID 156776145
(3,4-dichlorophenyl)-(5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)methanone
CID 113089087
2,5-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 674261
2-[2-[(4-fluorophenyl)carbamothioyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
CID 87478632
N-cyclohexyl-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxamide
CID 113089986
5-(cyclopropylmethyl)-N-(3-ethylphenyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxamide
CID 42695129
1-methyl-N-(3-methylsulfanylphenyl)-3-(pyrrolidine-1-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
CID 53066842
9-methyl-1,2,3,4-tetrahydrocarbazole-3-carboxamide
CID 84613056

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-(4-methylsulfanylphenyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxamide?
The IUPAC name of 5-methyl-N-(4-methylsulfanylphenyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxamide (CID 42695075) is 5-methyl-N-(4-methylsulfanylphenyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxamide.
What is the SMILES notation for 5-methyl-N-(4-methylsulfanylphenyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxamide?
The canonical SMILES for 5-methyl-N-(4-methylsulfanylphenyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxamide is CSc1ccc(NC(=O)N2CCc3c(c4ccccc4n3C)C2)cc1.
What is the InChIKey of 5-methyl-N-(4-methylsulfanylphenyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxamide?
The InChIKey is KJSQRPSXJGJILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3OS/c1-22-18-6-4-3-5-16(18)17-13-23(12-11-19(17)22)20(24)21-14-7-9-15(25-2)10-8-14/h3-10H,11-13H2,1-2H3,(H,21,24).
What are the key properties of 5-methyl-N-(4-methylsulfanylphenyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxamide?
5-methyl-N-(4-methylsulfanylphenyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxamide has a molecular weight of 351.48 g/mol, XLogP of 4.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-(4-methylsulfanylphenyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxamide is sourced from PubChem (CID 42695075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).