methyl 4-(2,3-dihydroindol-1-yl)-3-nitrobenzoate

C16H14N2O4 — CID 23961339

IUPACmethyl 4-(2,3-dihydroindol-1-yl)-3-nitrobenzoate
SMILESCOC(=O)c1ccc(N2CCc3ccccc32)c([N+](=O)[O-])c1
InChIInChI=1S/C16H14N2O4/c1-22-16(19)12-6-7-14(15(10-12)18(20)21)17-9-8-11-4-2-3-5-13(11)17/h2-7,10H,8-9H2,1H3
InChIKeyGNBNXKBBMFFTRD-UHFFFAOYSA-N
MW298.30 g/mol
LogP3.08
Rot. Bonds3

About methyl 4-(2,3-dihydroindol-1-yl)-3-nitrobenzoate

methyl 4-(2,3-dihydroindol-1-yl)-3-nitrobenzoate (PubChem CID 23961339) has the molecular formula C16H14N2O4 and a molecular weight of 298.30 g/mol. Its IUPAC name is methyl 4-(2,3-dihydroindol-1-yl)-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-(2,3-dihydroindol-1-yl)-3-nitrobenzoate
PubChem CID23961339
Molecular FormulaC16H14N2O4
Molecular Weight298.30 g/mol
Exact Mass298.10
IUPAC Namemethyl 4-(2,3-dihydroindol-1-yl)-3-nitrobenzoate
SMILESCOC(=O)c1ccc(N2CCc3ccccc32)c([N+](=O)[O-])c1
InChIInChI=1S/C16H14N2O4/c1-22-16(19)12-6-7-14(15(10-12)18(20)21)17-9-8-11-4-2-3-5-13(11)17/h2-7,10H,8-9H2,1H3
InChIKeyGNBNXKBBMFFTRD-UHFFFAOYSA-N
XLogP3.08
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 53.08
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'}

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Related Compounds

methyl 4-amino-3-(2,3-dihydroindol-1-yl)benzoate
CID 82785876
4-(2,3-dihydroindol-1-yl)-3-nitroaniline
CID 82299179
methyl 3-nitro-4-piperazin-4-ium-1-ylbenzoate
CID 7062366
methyl 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate
CID 55667375
(4-methoxycarbonylphenyl) 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 3874786
4-(2,3-dihydroindol-1-yl)-N,N-diethyl-3-nitrobenzenesulfonamide
CID 4877058
2,3-dihydroindol-1-yl-(4-methoxy-3-nitrophenyl)methanone
CID 786941
methyl 4-(4-chlorosulfonyl-2-oxopyrrolidin-1-yl)-3-nitrobenzoate
CID 168711370
methyl 1-(5-methyl-4-nitrothiophene-2-carbonyl)-2,3-dihydroindole-5-carboxylate
CID 55579499
tert-butyl 4-(4-methoxycarbonyl-2-nitrophenyl)piperazine-1-carboxylate
CID 66598073
methyl 4-[4-(benzamidomethyl)piperidin-1-yl]-3-nitrobenzoate
CID 11101370
methyl 4-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-nitrobenzoate
CID 168659478

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,3-dihydroindol-1-yl)-3-nitrobenzoate?
The IUPAC name of methyl 4-(2,3-dihydroindol-1-yl)-3-nitrobenzoate (CID 23961339) is methyl 4-(2,3-dihydroindol-1-yl)-3-nitrobenzoate.
What is the SMILES notation for methyl 4-(2,3-dihydroindol-1-yl)-3-nitrobenzoate?
The canonical SMILES for methyl 4-(2,3-dihydroindol-1-yl)-3-nitrobenzoate is COC(=O)c1ccc(N2CCc3ccccc32)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 4-(2,3-dihydroindol-1-yl)-3-nitrobenzoate?
The InChIKey is GNBNXKBBMFFTRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O4/c1-22-16(19)12-6-7-14(15(10-12)18(20)21)17-9-8-11-4-2-3-5-13(11)17/h2-7,10H,8-9H2,1H3.
What are the key properties of methyl 4-(2,3-dihydroindol-1-yl)-3-nitrobenzoate?
methyl 4-(2,3-dihydroindol-1-yl)-3-nitrobenzoate has a molecular weight of 298.30 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,3-dihydroindol-1-yl)-3-nitrobenzoate is sourced from PubChem (CID 23961339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).