[(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate

C20H21N3O4 — CID 8803911

IUPAC[(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate
SMILESC[C@H](OC(=O)c1cccc(NC(N)=O)c1)C(=O)N1c2ccccc2C[C@@H]1C
InChIInChI=1S/C20H21N3O4/c1-12-10-14-6-3-4-9-17(14)23(12)18(24)13(2)27-19(25)15-7-5-8-16(11-15)22-20(21)26/h3-9,11-13H,10H2,1-2H3,(H3,21,22,26)/t12-,13-/m0/s1
InChIKeyPJYDQYUJIZCWPK-STQMWFEESA-N
MW367.41 g/mol
LogP2.70
Rot. Bonds4

About [(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate

[(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate (PubChem CID 8803911) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate.

Molecular Properties

Compound Name[(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate
PubChem CID8803911
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC Name[(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate
SMILESC[C@H](OC(=O)c1cccc(NC(N)=O)c1)C(=O)N1c2ccccc2C[C@@H]1C
InChIInChI=1S/C20H21N3O4/c1-12-10-14-6-3-4-9-17(14)23(12)18(24)13(2)27-19(25)15-7-5-8-16(11-15)22-20(21)26/h3-9,11-13H,10H2,1-2H3,(H3,21,22,26)/t12-,13-/m0/s1
InChIKeyPJYDQYUJIZCWPK-STQMWFEESA-N
XLogP2.70
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate with MolForge

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Related Compounds

[(2R)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 7842478
[(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 3-methoxybenzoate
CID 7986020
[(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
CID 2098386
[1-(2-methyl-2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-[(4-fluorophenyl)sulfamoyl]benzoate
CID 71903229
[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 4-methylbenzoate
CID 11919735
[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate
CID 7666790
[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 7717137
[(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 3,4-diethoxybenzoate
CID 7381891
[(2R)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
CID 7871839
[(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2,6-dichlorobenzoate
CID 7723620
2-O-methyl 6-O-[(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] pyridine-2,6-dicarboxylate
CID 97024884
[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 4-cyanobenzoate
CID 8018409

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate?
The IUPAC name of [(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate (CID 8803911) is [(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate.
What is the SMILES notation for [(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate?
The canonical SMILES for [(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate is C[C@H](OC(=O)c1cccc(NC(N)=O)c1)C(=O)N1c2ccccc2C[C@@H]1C.
What is the InChIKey of [(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate?
The InChIKey is PJYDQYUJIZCWPK-STQMWFEESA-N. The full InChI is InChI=1S/C20H21N3O4/c1-12-10-14-6-3-4-9-17(14)23(12)18(24)13(2)27-19(25)15-7-5-8-16(11-15)22-20(21)26/h3-9,11-13H,10H2,1-2H3,(H3,21,22,26)/t12-,13-/m0/s1.
What are the key properties of [(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate?
[(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate has a molecular weight of 367.41 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate is sourced from PubChem (CID 8803911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).