methyl 3-(4-fluorophenyl)-3-[(3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carbonyl)amino]propanoate

C20H21FN2O4 — CID 55996604

IUPACmethyl 3-(4-fluorophenyl)-3-[(3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carbonyl)amino]propanoate
SMILESCOC(=O)CC(NC(=O)c1[nH]c2c(c1C)C(=O)CCC2)c1ccc(F)cc1
InChIInChI=1S/C20H21FN2O4/c1-11-18-14(4-3-5-16(18)24)22-19(11)20(26)23-15(10-17(25)27-2)12-6-8-13(21)9-7-12/h6-9,15,22H,3-5,10H2,1-2H3,(H,23,26)
InChIKeyQKJWJPBDTYRLOG-UHFFFAOYSA-N
MW372.40 g/mol
LogP3.02
Rot. Bonds5

About methyl 3-(4-fluorophenyl)-3-[(3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carbonyl)amino]propanoate

methyl 3-(4-fluorophenyl)-3-[(3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carbonyl)amino]propanoate (PubChem CID 55996604) has the molecular formula C20H21FN2O4 and a molecular weight of 372.40 g/mol. Its IUPAC name is methyl 3-(4-fluorophenyl)-3-[(3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carbonyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-(4-fluorophenyl)-3-[(3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carbonyl)amino]propanoate
PubChem CID55996604
Molecular FormulaC20H21FN2O4
Molecular Weight372.40 g/mol
Exact Mass372.15
IUPAC Namemethyl 3-(4-fluorophenyl)-3-[(3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carbonyl)amino]propanoate
SMILESCOC(=O)CC(NC(=O)c1[nH]c2c(c1C)C(=O)CCC2)c1ccc(F)cc1
InChIInChI=1S/C20H21FN2O4/c1-11-18-14(4-3-5-16(18)24)22-19(11)20(26)23-15(10-17(25)27-2)12-6-8-13(21)9-7-12/h6-9,15,22H,3-5,10H2,1-2H3,(H,23,26)
InChIKeyQKJWJPBDTYRLOG-UHFFFAOYSA-N
XLogP3.02
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 3-(4-fluorophenyl)-3-[(3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carbonyl)amino]propanoate 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

N-[(1R)-1,2-diphenylethyl]-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxamide
CID 32578013
(2R)-2-[(3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carbonyl)amino]-3-phenylpropanoic acid
CID 119367299
3-methyl-4-oxo-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]-1,5,6,7-tetrahydroindole-2-carboxamide
CID 55840479
methyl (3S)-3-(4-fluorophenyl)-3-[[4-(trifluoromethyl)benzoyl]amino]propanoate
CID 52733979
methyl (3S)-3-[(5-bromofuran-2-carbonyl)amino]-3-(4-fluorophenyl)propanoate
CID 51967895
N-[1-(1H-benzimidazol-2-yl)ethyl]-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxamide
CID 71944357
methyl (3R)-3-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 118046253
methyl 3-[(3,5-dinitrobenzoyl)amino]-3-(4-fluorophenyl)propanoate
CID 55994151
methyl 5-[[1-(4-bromophenyl)-3-methoxy-3-oxopropyl]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate
CID 55439808
methyl 3-[(2,3-dimethylquinoxaline-6-carbonyl)amino]-3-(4-fluorophenyl)propanoate
CID 55995055
N-(benzhydrylideneamino)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxamide
CID 24574939
3-methyl-N-(6-methyl-2-pyridinyl)-4-oxo-1,5,6,7-tetrahydroindole-2-carboxamide
CID 35505129

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-fluorophenyl)-3-[(3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carbonyl)amino]propanoate?
The IUPAC name of methyl 3-(4-fluorophenyl)-3-[(3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carbonyl)amino]propanoate (CID 55996604) is methyl 3-(4-fluorophenyl)-3-[(3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carbonyl)amino]propanoate.
What is the SMILES notation for methyl 3-(4-fluorophenyl)-3-[(3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carbonyl)amino]propanoate?
The canonical SMILES for methyl 3-(4-fluorophenyl)-3-[(3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carbonyl)amino]propanoate is COC(=O)CC(NC(=O)c1[nH]c2c(c1C)C(=O)CCC2)c1ccc(F)cc1.
What is the InChIKey of methyl 3-(4-fluorophenyl)-3-[(3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carbonyl)amino]propanoate?
The InChIKey is QKJWJPBDTYRLOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O4/c1-11-18-14(4-3-5-16(18)24)22-19(11)20(26)23-15(10-17(25)27-2)12-6-8-13(21)9-7-12/h6-9,15,22H,3-5,10H2,1-2H3,(H,23,26).
What are the key properties of methyl 3-(4-fluorophenyl)-3-[(3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carbonyl)amino]propanoate?
methyl 3-(4-fluorophenyl)-3-[(3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carbonyl)amino]propanoate has a molecular weight of 372.40 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-fluorophenyl)-3-[(3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carbonyl)amino]propanoate is sourced from PubChem (CID 55996604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).