N-[2-(4-ethylsulfanylphenyl)-1-hydroxypropan-2-yl]-6-methyl-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide

C23H31N3O2S — CID 139540325

IUPACN-[2-(4-ethylsulfanylphenyl)-1-hydroxypropan-2-yl]-6-methyl-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
SMILESCCSc1ccc(C(C)(CO)NC(=O)c2cnc3c(c2)CN(C)C3C(C)C)cc1
InChIInChI=1S/C23H31N3O2S/c1-6-29-19-9-7-18(8-10-19)23(4,14-27)25-22(28)16-11-17-13-26(5)21(15(2)3)20(17)24-12-16/h7-12,15,21,27H,6,13-14H2,1-5H3,(H,25,28)
InChIKeyKOZCFIOFNXFVLW-UHFFFAOYSA-N
MW413.59 g/mol
LogP3.97
Rot. Bonds7

About N-[2-(4-ethylsulfanylphenyl)-1-hydroxypropan-2-yl]-6-methyl-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide

N-[2-(4-ethylsulfanylphenyl)-1-hydroxypropan-2-yl]-6-methyl-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (PubChem CID 139540325) has the molecular formula C23H31N3O2S and a molecular weight of 413.59 g/mol. Its IUPAC name is N-[2-(4-ethylsulfanylphenyl)-1-hydroxypropan-2-yl]-6-methyl-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-ethylsulfanylphenyl)-1-hydroxypropan-2-yl]-6-methyl-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
PubChem CID139540325
Molecular FormulaC23H31N3O2S
Molecular Weight413.59 g/mol
Exact Mass413.21
IUPAC NameN-[2-(4-ethylsulfanylphenyl)-1-hydroxypropan-2-yl]-6-methyl-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
SMILESCCSc1ccc(C(C)(CO)NC(=O)c2cnc3c(c2)CN(C)C3C(C)C)cc1
InChIInChI=1S/C23H31N3O2S/c1-6-29-19-9-7-18(8-10-19)23(4,14-27)25-22(28)16-11-17-13-26(5)21(15(2)3)20(17)24-12-16/h7-12,15,21,27H,6,13-14H2,1-5H3,(H,25,28)
InChIKeyKOZCFIOFNXFVLW-UHFFFAOYSA-N
XLogP3.97
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.59
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[2-(4-ethylsulfanylphenyl)-1-hydroxypropan-2-yl]-6-methyl-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-ethylsulfanylphenyl)-1-hydroxypropan-2-yl]-6-methyl-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The IUPAC name of N-[2-(4-ethylsulfanylphenyl)-1-hydroxypropan-2-yl]-6-methyl-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (CID 139540325) is N-[2-(4-ethylsulfanylphenyl)-1-hydroxypropan-2-yl]-6-methyl-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide.
What is the SMILES notation for N-[2-(4-ethylsulfanylphenyl)-1-hydroxypropan-2-yl]-6-methyl-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The canonical SMILES for N-[2-(4-ethylsulfanylphenyl)-1-hydroxypropan-2-yl]-6-methyl-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is CCSc1ccc(C(C)(CO)NC(=O)c2cnc3c(c2)CN(C)C3C(C)C)cc1.
What is the InChIKey of N-[2-(4-ethylsulfanylphenyl)-1-hydroxypropan-2-yl]-6-methyl-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The InChIKey is KOZCFIOFNXFVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O2S/c1-6-29-19-9-7-18(8-10-19)23(4,14-27)25-22(28)16-11-17-13-26(5)21(15(2)3)20(17)24-12-16/h7-12,15,21,27H,6,13-14H2,1-5H3,(H,25,28).
What are the key properties of N-[2-(4-ethylsulfanylphenyl)-1-hydroxypropan-2-yl]-6-methyl-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
N-[2-(4-ethylsulfanylphenyl)-1-hydroxypropan-2-yl]-6-methyl-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide has a molecular weight of 413.59 g/mol, XLogP of 3.97, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-ethylsulfanylphenyl)-1-hydroxypropan-2-yl]-6-methyl-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is sourced from PubChem (CID 139540325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).