[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate

C20H21FN2O5S — CID 9064331

IUPAC[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
SMILESC[C@H](OC(=O)c1ccc2c(c1)C[C@@H](C)N2S(C)(=O)=O)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C20H21FN2O5S/c1-12-10-15-11-14(4-9-18(15)23(12)29(3,26)27)20(25)28-13(2)19(24)22-17-7-5-16(21)6-8-17/h4-9,11-13H,10H2,1-3H3,(H,22,24)/t12-,13+/m1/s1
InChIKeyPXVHXRZYOASJOO-OLZOCXBDSA-N
MW420.46 g/mol
LogP2.72
Rot. Bonds5

About [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate

[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate (PubChem CID 9064331) has the molecular formula C20H21FN2O5S and a molecular weight of 420.46 g/mol. Its IUPAC name is [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
PubChem CID9064331
Molecular FormulaC20H21FN2O5S
Molecular Weight420.46 g/mol
Exact Mass420.12
IUPAC Name[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
SMILESC[C@H](OC(=O)c1ccc2c(c1)C[C@@H](C)N2S(C)(=O)=O)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C20H21FN2O5S/c1-12-10-15-11-14(4-9-18(15)23(12)29(3,26)27)20(25)28-13(2)19(24)22-17-7-5-16(21)6-8-17/h4-9,11-13H,10H2,1-3H3,(H,22,24)/t12-,13+/m1/s1
InChIKeyPXVHXRZYOASJOO-OLZOCXBDSA-N
XLogP2.72
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] (2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 9064306
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] (2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 8993066
[(2S)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] (2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 8993127
[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 55423050
(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 46544610
methyl 4-[[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbonyl]amino]benzoate
CID 8777219
[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 55423003
N-[4-(difluoromethoxy)phenyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 46612241
(2-oxo-1,2-diphenylethyl) 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 43019018
(4-benzamidophenyl) 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 55383877
N-(3,4-difluorophenyl)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 51200327
(2R)-N-(4-fluorophenyl)-1-(4-fluorophenyl)sulfonyl-2-methyl-2,3-dihydroindole-5-carboxamide
CID 92671162

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate?
The IUPAC name of [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate (CID 9064331) is [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate.
What is the SMILES notation for [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate?
The canonical SMILES for [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate is C[C@H](OC(=O)c1ccc2c(c1)C[C@@H](C)N2S(C)(=O)=O)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate?
The InChIKey is PXVHXRZYOASJOO-OLZOCXBDSA-N. The full InChI is InChI=1S/C20H21FN2O5S/c1-12-10-15-11-14(4-9-18(15)23(12)29(3,26)27)20(25)28-13(2)19(24)22-17-7-5-16(21)6-8-17/h4-9,11-13H,10H2,1-3H3,(H,22,24)/t12-,13+/m1/s1.
What are the key properties of [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate?
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate has a molecular weight of 420.46 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate is sourced from PubChem (CID 9064331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).