(3S)-5-methoxy-1-methyl-1'-(thiophene-2-carbonyl)spiro[indole-3,3'-pyrrolidine]-2-one

C18H18N2O3S — CID 95104114

IUPAC(3S)-5-methoxy-1-methyl-1'-(thiophene-2-carbonyl)spiro[indole-3,3'-pyrrolidine]-2-one
SMILESCOc1ccc2c(c1)[C@]1(CCN(C(=O)c3cccs3)C1)C(=O)N2C
InChIInChI=1S/C18H18N2O3S/c1-19-14-6-5-12(23-2)10-13(14)18(17(19)22)7-8-20(11-18)16(21)15-4-3-9-24-15/h3-6,9-10H,7-8,11H2,1-2H3/t18-/m1/s1
InChIKeyYTTSMYLVQOSBIV-GOSISDBHSA-N
MW342.42 g/mol
LogP2.52
Rot. Bonds2

About (3S)-5-methoxy-1-methyl-1'-(thiophene-2-carbonyl)spiro[indole-3,3'-pyrrolidine]-2-one

(3S)-5-methoxy-1-methyl-1'-(thiophene-2-carbonyl)spiro[indole-3,3'-pyrrolidine]-2-one (PubChem CID 95104114) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is (3S)-5-methoxy-1-methyl-1'-(thiophene-2-carbonyl)spiro[indole-3,3'-pyrrolidine]-2-one.

Molecular Properties

Compound Name(3S)-5-methoxy-1-methyl-1'-(thiophene-2-carbonyl)spiro[indole-3,3'-pyrrolidine]-2-one
PubChem CID95104114
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Name(3S)-5-methoxy-1-methyl-1'-(thiophene-2-carbonyl)spiro[indole-3,3'-pyrrolidine]-2-one
SMILESCOc1ccc2c(c1)[C@]1(CCN(C(=O)c3cccs3)C1)C(=O)N2C
InChIInChI=1S/C18H18N2O3S/c1-19-14-6-5-12(23-2)10-13(14)18(17(19)22)7-8-20(11-18)16(21)15-4-3-9-24-15/h3-6,9-10H,7-8,11H2,1-2H3/t18-/m1/s1
InChIKeyYTTSMYLVQOSBIV-GOSISDBHSA-N
XLogP2.52
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1'-(3,5-dimethoxybenzoyl)-5-methoxy-1-methylspiro[indole-3,3'-pyrrolidine]-2-one
CID 95104144
(3S)-5-methoxy-1'-(2-methoxybenzoyl)-1-methylspiro[indole-3,3'-pyrrolidine]-2-one
CID 95104122
(3R)-1'-(4-fluorobenzoyl)-5-methoxy-1-methylspiro[indole-3,3'-pyrrolidine]-2-one
CID 95104137
1'-(3,4-difluorobenzoyl)-5-methoxy-1-methylspiro[indole-3,3'-pyrrolidine]-2-one
CID 53177266
1'-(cyclopentanecarbonyl)-5-methoxy-1-methylspiro[indole-3,3'-pyrrolidine]-2-one
CID 53177264
5-methoxy-1-methyl-1'-(2-phenoxyacetyl)spiro[indole-3,3'-pyrrolidine]-2-one
CID 53177255
(3R)-1'-[2-(2-chloro-4-methoxyphenyl)acetyl]-5-methoxy-1-methylspiro[indole-3,3'-pyrrolidine]-2-one
CID 95104175
(3S)-5-methoxy-N-(2-methoxyethyl)-1-methyl-2-oxospiro[indole-3,3'-pyrrolidine]-1'-carboxamide
CID 95104286
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methoxy-1-methyl-2-oxospiro[indole-3,3'-pyrrolidine]-1'-carboxamide
CID 53177321
N-(1,3-benzodioxol-5-yl)-5-methoxy-1-methyl-2-oxospiro[indole-3,3'-pyrrolidine]-1'-carboxamide
CID 53177325
(3S)-1'-(3,4-dimethoxybenzoyl)-1-methylspiro[indole-3,3'-pyrrolidine]-2-one
CID 95103926
6-methoxy-1'-(thiophene-2-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735730

Frequently Asked Questions

What is the IUPAC name of (3S)-5-methoxy-1-methyl-1'-(thiophene-2-carbonyl)spiro[indole-3,3'-pyrrolidine]-2-one?
The IUPAC name of (3S)-5-methoxy-1-methyl-1'-(thiophene-2-carbonyl)spiro[indole-3,3'-pyrrolidine]-2-one (CID 95104114) is (3S)-5-methoxy-1-methyl-1'-(thiophene-2-carbonyl)spiro[indole-3,3'-pyrrolidine]-2-one.
What is the SMILES notation for (3S)-5-methoxy-1-methyl-1'-(thiophene-2-carbonyl)spiro[indole-3,3'-pyrrolidine]-2-one?
The canonical SMILES for (3S)-5-methoxy-1-methyl-1'-(thiophene-2-carbonyl)spiro[indole-3,3'-pyrrolidine]-2-one is COc1ccc2c(c1)[C@]1(CCN(C(=O)c3cccs3)C1)C(=O)N2C.
What is the InChIKey of (3S)-5-methoxy-1-methyl-1'-(thiophene-2-carbonyl)spiro[indole-3,3'-pyrrolidine]-2-one?
The InChIKey is YTTSMYLVQOSBIV-GOSISDBHSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-19-14-6-5-12(23-2)10-13(14)18(17(19)22)7-8-20(11-18)16(21)15-4-3-9-24-15/h3-6,9-10H,7-8,11H2,1-2H3/t18-/m1/s1.
What are the key properties of (3S)-5-methoxy-1-methyl-1'-(thiophene-2-carbonyl)spiro[indole-3,3'-pyrrolidine]-2-one?
(3S)-5-methoxy-1-methyl-1'-(thiophene-2-carbonyl)spiro[indole-3,3'-pyrrolidine]-2-one has a molecular weight of 342.42 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-methoxy-1-methyl-1'-(thiophene-2-carbonyl)spiro[indole-3,3'-pyrrolidine]-2-one is sourced from PubChem (CID 95104114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).