methyl (3R)-3-(1-benzyl-6-fluoro-2,3-dihydroindol-5-yl)-2-methyl-4-nitrobutanoate

C21H23FN2O4 — CID 126653305

IUPACmethyl (3R)-3-(1-benzyl-6-fluoro-2,3-dihydroindol-5-yl)-2-methyl-4-nitrobutanoate
SMILESCOC(=O)C(C)[C@@H](C[N+](=O)[O-])c1cc2c(cc1F)N(Cc1ccccc1)CC2
InChIInChI=1S/C21H23FN2O4/c1-14(21(25)28-2)18(13-24(26)27)17-10-16-8-9-23(20(16)11-19(17)22)12-15-6-4-3-5-7-15/h3-7,10-11,14,18H,8-9,12-13H2,1-2H3/t14?,18-/m1/s1
InChIKeyZZGMUUKQXMVYLN-XPKAQORNSA-N
MW386.42 g/mol
LogP3.56
Rot. Bonds7

About methyl (3R)-3-(1-benzyl-6-fluoro-2,3-dihydroindol-5-yl)-2-methyl-4-nitrobutanoate

methyl (3R)-3-(1-benzyl-6-fluoro-2,3-dihydroindol-5-yl)-2-methyl-4-nitrobutanoate (PubChem CID 126653305) has the molecular formula C21H23FN2O4 and a molecular weight of 386.42 g/mol. Its IUPAC name is methyl (3R)-3-(1-benzyl-6-fluoro-2,3-dihydroindol-5-yl)-2-methyl-4-nitrobutanoate.

Molecular Properties

Compound Namemethyl (3R)-3-(1-benzyl-6-fluoro-2,3-dihydroindol-5-yl)-2-methyl-4-nitrobutanoate
PubChem CID126653305
Molecular FormulaC21H23FN2O4
Molecular Weight386.42 g/mol
Exact Mass386.16
IUPAC Namemethyl (3R)-3-(1-benzyl-6-fluoro-2,3-dihydroindol-5-yl)-2-methyl-4-nitrobutanoate
SMILESCOC(=O)C(C)[C@@H](C[N+](=O)[O-])c1cc2c(cc1F)N(Cc1ccccc1)CC2
InChIInChI=1S/C21H23FN2O4/c1-14(21(25)28-2)18(13-24(26)27)17-10-16-8-9-23(20(16)11-19(17)22)12-15-6-4-3-5-7-15/h3-7,10-11,14,18H,8-9,12-13H2,1-2H3/t14?,18-/m1/s1
InChIKeyZZGMUUKQXMVYLN-XPKAQORNSA-N
XLogP3.56
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl (3R)-3-(1-benzyl-6-fluoro-2,3-dihydroindol-5-yl)-2-methyl-4-nitrobutanoate 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

carbon dioxide;methyl (3R)-3-(1-benzyl-6-fluoro-2,3-dihydroindol-5-yl)-2-methyl-4-nitrobutanoate
CID 162144705
dimethyl 2-[(1R)-1-(7-fluoro-3,4-dihydro-2H-chromen-6-yl)-2-nitroethyl]propanedioate
CID 122583077
dimethyl 2-[1-(7-fluoro-3,4-dihydro-2H-chromen-6-yl)-2-nitroethyl]propanedioate
CID 126669435
methyl (3S)-3-(3-fluoro-5-methyl-2-pyridinyl)-2-methyl-4-nitrobutanoate
CID 126653293
carbon dioxide;methyl (3R)-3-(2,4-dimethylphenyl)-2-methyl-4-nitrobutanoate
CID 160557377
1-(1-benzyl-2,3-dihydroindol-5-yl)-2-hydroxyethanone
CID 58460267
(2R)-1-(1-benzyl-2,3-dihydroindol-5-yl)propan-2-amine
CID 125041450
(1-benzyl-2,3-dihydroindol-5-yl) N-[(4-methoxyphenyl)methyl]carbamate
CID 86659867
(1-benzyl-2,3-dihydroindol-5-yl) N-propylcarbamate
CID 46865060
1-benzyl-5-chloro-2,3-dihydroindole
CID 12733465
methyl 3-(6-fluoro-2,3-dihydroindol-1-yl)-2-methylpropanoate
CID 103497970
2,2,2-trifluoroethyl 1-benzyl-2,3-dihydroindole-5-carboxylate
CID 156703137

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-(1-benzyl-6-fluoro-2,3-dihydroindol-5-yl)-2-methyl-4-nitrobutanoate?
The IUPAC name of methyl (3R)-3-(1-benzyl-6-fluoro-2,3-dihydroindol-5-yl)-2-methyl-4-nitrobutanoate (CID 126653305) is methyl (3R)-3-(1-benzyl-6-fluoro-2,3-dihydroindol-5-yl)-2-methyl-4-nitrobutanoate.
What is the SMILES notation for methyl (3R)-3-(1-benzyl-6-fluoro-2,3-dihydroindol-5-yl)-2-methyl-4-nitrobutanoate?
The canonical SMILES for methyl (3R)-3-(1-benzyl-6-fluoro-2,3-dihydroindol-5-yl)-2-methyl-4-nitrobutanoate is COC(=O)C(C)[C@@H](C[N+](=O)[O-])c1cc2c(cc1F)N(Cc1ccccc1)CC2.
What is the InChIKey of methyl (3R)-3-(1-benzyl-6-fluoro-2,3-dihydroindol-5-yl)-2-methyl-4-nitrobutanoate?
The InChIKey is ZZGMUUKQXMVYLN-XPKAQORNSA-N. The full InChI is InChI=1S/C21H23FN2O4/c1-14(21(25)28-2)18(13-24(26)27)17-10-16-8-9-23(20(16)11-19(17)22)12-15-6-4-3-5-7-15/h3-7,10-11,14,18H,8-9,12-13H2,1-2H3/t14?,18-/m1/s1.
What are the key properties of methyl (3R)-3-(1-benzyl-6-fluoro-2,3-dihydroindol-5-yl)-2-methyl-4-nitrobutanoate?
methyl (3R)-3-(1-benzyl-6-fluoro-2,3-dihydroindol-5-yl)-2-methyl-4-nitrobutanoate has a molecular weight of 386.42 g/mol, XLogP of 3.56, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-(1-benzyl-6-fluoro-2,3-dihydroindol-5-yl)-2-methyl-4-nitrobutanoate is sourced from PubChem (CID 126653305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).