(2S,3aR,7aR)-1-[2-(3-methylsulfanylanilino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

C18H25N3O2S — CID 124792441

IUPAC(2S,3aR,7aR)-1-[2-(3-methylsulfanylanilino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
SMILESCSc1cccc(NC(=O)CN2[C@@H]3CCCC[C@@H]3C[C@H]2C(N)=O)c1
InChIInChI=1S/C18H25N3O2S/c1-24-14-7-4-6-13(10-14)20-17(22)11-21-15-8-3-2-5-12(15)9-16(21)18(19)23/h4,6-7,10,12,15-16H,2-3,5,8-9,11H2,1H3,(H2,19,23)(H,20,22)/t12-,15-,16+/m1/s1
InChIKeySLGKSFARSXRTQW-WQVCFCJDSA-N
MW347.48 g/mol
LogP2.47
Rot. Bonds5

About (2S,3aR,7aR)-1-[2-(3-methylsulfanylanilino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

(2S,3aR,7aR)-1-[2-(3-methylsulfanylanilino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (PubChem CID 124792441) has the molecular formula C18H25N3O2S and a molecular weight of 347.48 g/mol. Its IUPAC name is (2S,3aR,7aR)-1-[2-(3-methylsulfanylanilino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide.

Molecular Properties

Compound Name(2S,3aR,7aR)-1-[2-(3-methylsulfanylanilino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
PubChem CID124792441
Molecular FormulaC18H25N3O2S
Molecular Weight347.48 g/mol
Exact Mass347.17
IUPAC Name(2S,3aR,7aR)-1-[2-(3-methylsulfanylanilino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
SMILESCSc1cccc(NC(=O)CN2[C@@H]3CCCC[C@@H]3C[C@H]2C(N)=O)c1
InChIInChI=1S/C18H25N3O2S/c1-24-14-7-4-6-13(10-14)20-17(22)11-21-15-8-3-2-5-12(15)9-16(21)18(19)23/h4,6-7,10,12,15-16H,2-3,5,8-9,11H2,1H3,(H2,19,23)(H,20,22)/t12-,15-,16+/m1/s1
InChIKeySLGKSFARSXRTQW-WQVCFCJDSA-N
XLogP2.47
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S,3aS,7aR)-1-[2-(3-fluoroanilino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124743880
methyl (2S,3aR,7aR)-1-[2-(3-methoxyanilino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 129418894
(2S,3aS,7aR)-1-[2-(cycloheptylamino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 124786470
methyl (2S,3aS,7aR)-1-[2-oxo-2-(pyridin-4-ylamino)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124726790
(2S,3aS,7aS)-1-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 100854144
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3-methylsulfanylphenyl)propanamide
CID 2665765
3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3-methylsulfanylphenyl)propanamide
CID 2665766
2-[cyclohexylmethyl(cyclopropyl)amino]-N-(3-methylsulfanylphenyl)acetamide
CID 60504497
methyl (2S,3aS,7aS)-1-[2-(2-carbamoylanilino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 52501599
2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(3-methylsulfanylphenyl)acetamide
CID 11918482
2-[(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 41269116
2-[(4S)-4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 41089149

Frequently Asked Questions

What is the IUPAC name of (2S,3aR,7aR)-1-[2-(3-methylsulfanylanilino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The IUPAC name of (2S,3aR,7aR)-1-[2-(3-methylsulfanylanilino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (CID 124792441) is (2S,3aR,7aR)-1-[2-(3-methylsulfanylanilino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide.
What is the SMILES notation for (2S,3aR,7aR)-1-[2-(3-methylsulfanylanilino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The canonical SMILES for (2S,3aR,7aR)-1-[2-(3-methylsulfanylanilino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is CSc1cccc(NC(=O)CN2[C@@H]3CCCC[C@@H]3C[C@H]2C(N)=O)c1.
What is the InChIKey of (2S,3aR,7aR)-1-[2-(3-methylsulfanylanilino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The InChIKey is SLGKSFARSXRTQW-WQVCFCJDSA-N. The full InChI is InChI=1S/C18H25N3O2S/c1-24-14-7-4-6-13(10-14)20-17(22)11-21-15-8-3-2-5-12(15)9-16(21)18(19)23/h4,6-7,10,12,15-16H,2-3,5,8-9,11H2,1H3,(H2,19,23)(H,20,22)/t12-,15-,16+/m1/s1.
What are the key properties of (2S,3aR,7aR)-1-[2-(3-methylsulfanylanilino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
(2S,3aR,7aR)-1-[2-(3-methylsulfanylanilino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide has a molecular weight of 347.48 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,7aR)-1-[2-(3-methylsulfanylanilino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is sourced from PubChem (CID 124792441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).