1-ethyl-N-[(4-methylsulfanylphenyl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide

C18H19N3OS — CID 53162947

IUPAC1-ethyl-N-[(4-methylsulfanylphenyl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide
SMILESCCn1cc(C(=O)NCc2ccc(SC)cc2)c2cccnc21
InChIInChI=1S/C18H19N3OS/c1-3-21-12-16(15-5-4-10-19-17(15)21)18(22)20-11-13-6-8-14(23-2)9-7-13/h4-10,12H,3,11H2,1-2H3,(H,20,22)
InChIKeyDXJVGWSKORGMDH-UHFFFAOYSA-N
MW325.44 g/mol
LogP3.71
Rot. Bonds5

About 1-ethyl-N-[(4-methylsulfanylphenyl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide

1-ethyl-N-[(4-methylsulfanylphenyl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide (PubChem CID 53162947) has the molecular formula C18H19N3OS and a molecular weight of 325.44 g/mol. Its IUPAC name is 1-ethyl-N-[(4-methylsulfanylphenyl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name1-ethyl-N-[(4-methylsulfanylphenyl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide
PubChem CID53162947
Molecular FormulaC18H19N3OS
Molecular Weight325.44 g/mol
Exact Mass325.12
IUPAC Name1-ethyl-N-[(4-methylsulfanylphenyl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide
SMILESCCn1cc(C(=O)NCc2ccc(SC)cc2)c2cccnc21
InChIInChI=1S/C18H19N3OS/c1-3-21-12-16(15-5-4-10-19-17(15)21)18(22)20-11-13-6-8-14(23-2)9-7-13/h4-10,12H,3,11H2,1-2H3,(H,20,22)
InChIKeyDXJVGWSKORGMDH-UHFFFAOYSA-N
XLogP3.71
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.44
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-2,2,2-trifluoroethanone
CID 2768415
N-[(4-morpholin-4-ylphenyl)methyl]-1-propylpyrrolo[2,3-b]pyridine-3-carboxamide
CID 53162992
N-[(4-methoxyphenyl)methyl]-1-methylpyrrolo[2,3-b]pyridine-3-carboxamide
CID 53162853
N-(2-methoxyethyl)-1-propylpyrrolo[2,3-b]pyridine-3-carboxamide
CID 53162969
1-ethyl-N-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-3-carboxamide
CID 53162930
N-(3,4-dimethoxyphenyl)-1-ethylpyrrolo[2,3-b]pyridine-3-carboxamide
CID 53162905
N-(2-ethylphenyl)-1-propylpyrrolo[2,3-b]pyridine-3-carboxamide
CID 53162961
2,4-dimethyl-N-[(4-methylsulfanylphenyl)methyl]pyrimidine-5-carboxamide
CID 53080175
N-[2-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)ethyl]-2,5-difluorobenzamide
CID 53144971
1-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carboxamide
CID 53162886
N-[(4-methylsulfanylphenyl)methyl]pyridine-4-carboxamide;hydrochloride
CID 110784452
1-ethyl-7-methyl-4-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carboxamide
CID 53087106

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-[(4-methylsulfanylphenyl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide?
The IUPAC name of 1-ethyl-N-[(4-methylsulfanylphenyl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide (CID 53162947) is 1-ethyl-N-[(4-methylsulfanylphenyl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide.
What is the SMILES notation for 1-ethyl-N-[(4-methylsulfanylphenyl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide?
The canonical SMILES for 1-ethyl-N-[(4-methylsulfanylphenyl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide is CCn1cc(C(=O)NCc2ccc(SC)cc2)c2cccnc21.
What is the InChIKey of 1-ethyl-N-[(4-methylsulfanylphenyl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide?
The InChIKey is DXJVGWSKORGMDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3OS/c1-3-21-12-16(15-5-4-10-19-17(15)21)18(22)20-11-13-6-8-14(23-2)9-7-13/h4-10,12H,3,11H2,1-2H3,(H,20,22).
What are the key properties of 1-ethyl-N-[(4-methylsulfanylphenyl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide?
1-ethyl-N-[(4-methylsulfanylphenyl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide has a molecular weight of 325.44 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-[(4-methylsulfanylphenyl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 53162947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).