2,3-dimethyl-N-(2-prop-2-enylsulfanylphenyl)-1H-indole-5-carboxamide

C20H20N2OS — CID 46636880

IUPAC2,3-dimethyl-N-(2-prop-2-enylsulfanylphenyl)-1H-indole-5-carboxamide
SMILESC=CCSc1ccccc1NC(=O)c1ccc2[nH]c(C)c(C)c2c1
InChIInChI=1S/C20H20N2OS/c1-4-11-24-19-8-6-5-7-18(19)22-20(23)15-9-10-17-16(12-15)13(2)14(3)21-17/h4-10,12,21H,1,11H2,2-3H3,(H,22,23)
InChIKeyWBICQQFWJUBFKP-UHFFFAOYSA-N
MW336.46 g/mol
LogP5.32
Rot. Bonds5

About 2,3-dimethyl-N-(2-prop-2-enylsulfanylphenyl)-1H-indole-5-carboxamide

2,3-dimethyl-N-(2-prop-2-enylsulfanylphenyl)-1H-indole-5-carboxamide (PubChem CID 46636880) has the molecular formula C20H20N2OS and a molecular weight of 336.46 g/mol. Its IUPAC name is 2,3-dimethyl-N-(2-prop-2-enylsulfanylphenyl)-1H-indole-5-carboxamide.

Molecular Properties

Compound Name2,3-dimethyl-N-(2-prop-2-enylsulfanylphenyl)-1H-indole-5-carboxamide
PubChem CID46636880
Molecular FormulaC20H20N2OS
Molecular Weight336.46 g/mol
Exact Mass336.13
IUPAC Name2,3-dimethyl-N-(2-prop-2-enylsulfanylphenyl)-1H-indole-5-carboxamide
SMILESC=CCSc1ccccc1NC(=O)c1ccc2[nH]c(C)c(C)c2c1
InChIInChI=1S/C20H20N2OS/c1-4-11-24-19-8-6-5-7-18(19)22-20(23)15-9-10-17-16(12-15)13(2)14(3)21-17/h4-10,12,21H,1,11H2,2-3H3,(H,22,23)
InChIKeyWBICQQFWJUBFKP-UHFFFAOYSA-N
XLogP5.32
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.46
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-iodophenyl)-2,3-dimethyl-1H-indole-5-carboxamide
CID 26581665
N-(2-benzylphenyl)-2,3-dimethyl-1H-indole-5-carboxamide
CID 4785719
4-acetamido-N-(2-prop-2-enylsulfanylphenyl)benzamide
CID 33002746
2,3-dimethyl-N-[2-(pyrrolidine-1-carbonylamino)phenyl]-1H-indole-5-carboxamide
CID 55736357
3-bromo-5-methyl-N-(2-prop-2-enylsulfanylphenyl)benzamide
CID 104851985
4-bromo-3-chloro-N-(2-prop-2-enylsulfanylphenyl)benzamide
CID 81296027
2,3-dimethyl-N-[2-methyl-3-(methylcarbamoyl)phenyl]-1H-indole-5-carboxamide
CID 46434037
ethyl N-(2-prop-2-enylsulfanylphenyl)carbamate
CID 60661108
3-nitro-N-(2-prop-2-enylsulfanylphenyl)benzamide
CID 27990972
2-(aminomethyl)-N-(2-prop-2-enylsulfanylphenyl)pyridine-4-carboxamide
CID 114325909
4-chloro-3-nitro-N-(2-prop-2-enylsulfanylphenyl)benzamide
CID 27990971
3-oxo-N-(2-prop-2-enylsulfanylphenyl)butanamide
CID 54867229

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-N-(2-prop-2-enylsulfanylphenyl)-1H-indole-5-carboxamide?
The IUPAC name of 2,3-dimethyl-N-(2-prop-2-enylsulfanylphenyl)-1H-indole-5-carboxamide (CID 46636880) is 2,3-dimethyl-N-(2-prop-2-enylsulfanylphenyl)-1H-indole-5-carboxamide.
What is the SMILES notation for 2,3-dimethyl-N-(2-prop-2-enylsulfanylphenyl)-1H-indole-5-carboxamide?
The canonical SMILES for 2,3-dimethyl-N-(2-prop-2-enylsulfanylphenyl)-1H-indole-5-carboxamide is C=CCSc1ccccc1NC(=O)c1ccc2[nH]c(C)c(C)c2c1.
What is the InChIKey of 2,3-dimethyl-N-(2-prop-2-enylsulfanylphenyl)-1H-indole-5-carboxamide?
The InChIKey is WBICQQFWJUBFKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2OS/c1-4-11-24-19-8-6-5-7-18(19)22-20(23)15-9-10-17-16(12-15)13(2)14(3)21-17/h4-10,12,21H,1,11H2,2-3H3,(H,22,23).
What are the key properties of 2,3-dimethyl-N-(2-prop-2-enylsulfanylphenyl)-1H-indole-5-carboxamide?
2,3-dimethyl-N-(2-prop-2-enylsulfanylphenyl)-1H-indole-5-carboxamide has a molecular weight of 336.46 g/mol, XLogP of 5.32, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-N-(2-prop-2-enylsulfanylphenyl)-1H-indole-5-carboxamide is sourced from PubChem (CID 46636880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).