(4-nitro-2,3-dihydro-1H-indol-3-yl) 2-ethylbutanoate

C14H18N2O4 — CID 174531370

IUPAC(4-nitro-2,3-dihydro-1H-indol-3-yl) 2-ethylbutanoate
SMILESCCC(CC)C(=O)OC1CNc2cccc([N+](=O)[O-])c21
InChIInChI=1S/C14H18N2O4/c1-3-9(4-2)14(17)20-12-8-15-10-6-5-7-11(13(10)12)16(18)19/h5-7,9,12,15H,3-4,8H2,1-2H3
InChIKeyWSEVSYPAOSVLAZ-UHFFFAOYSA-N
MW278.31 g/mol
LogP3.04
Rot. Bonds5

About (4-nitro-2,3-dihydro-1H-indol-3-yl) 2-ethylbutanoate

(4-nitro-2,3-dihydro-1H-indol-3-yl) 2-ethylbutanoate (PubChem CID 174531370) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is (4-nitro-2,3-dihydro-1H-indol-3-yl) 2-ethylbutanoate.

Molecular Properties

Compound Name(4-nitro-2,3-dihydro-1H-indol-3-yl) 2-ethylbutanoate
PubChem CID174531370
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name(4-nitro-2,3-dihydro-1H-indol-3-yl) 2-ethylbutanoate
SMILESCCC(CC)C(=O)OC1CNc2cccc([N+](=O)[O-])c21
InChIInChI=1S/C14H18N2O4/c1-3-9(4-2)14(17)20-12-8-15-10-6-5-7-11(13(10)12)16(18)19/h5-7,9,12,15H,3-4,8H2,1-2H3
InChIKeyWSEVSYPAOSVLAZ-UHFFFAOYSA-N
XLogP3.04
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 53.04
H-Bond Donors ≤ 51
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

(4-nitro-2,3-dihydro-1H-indol-3-yl) butanoate
CID 150563231
2-(4-nitro-2,3-dihydro-1H-indol-3-yl)acetic acid
CID 57426192
diethyl (1R,8R,9S,10R)-3-nitrotricyclo[6.2.2.02,7]dodeca-2(7),3,5,11-tetraene-9,10-dicarboxylate
CID 124914858
diethyl (1R,8R,9S,10S)-3-nitrotricyclo[6.2.2.02,7]dodeca-2(7),3,5,11-tetraene-9,10-dicarboxylate
CID 99950904
2-[(2-chloro-6-nitrophenyl)methyl]butanoic acid
CID 63745830
ethyl 5-nitro-3-oxo-4H-chromene-4-carboxylate
CID 141481878
2-cyclopropyl-1,3-dinitrobenzene
CID 5122445
methyl 2-(1-amino-2-hydroxyethyl)-3-nitrobenzoate
CID 117352620
(3-nitro-2-pyridinyl) 2-hydroxybutanoate
CID 57203374
ethyl 2,3-dihydroxy-3-(2-nitrophenyl)propanoate
CID 74433580
2,3-dihydro-1H-indol-3-yl carbamate
CID 91259921
ethyl 2-methyl-3-nitrobenzoate
CID 2985503

Frequently Asked Questions

What is the IUPAC name of (4-nitro-2,3-dihydro-1H-indol-3-yl) 2-ethylbutanoate?
The IUPAC name of (4-nitro-2,3-dihydro-1H-indol-3-yl) 2-ethylbutanoate (CID 174531370) is (4-nitro-2,3-dihydro-1H-indol-3-yl) 2-ethylbutanoate.
What is the SMILES notation for (4-nitro-2,3-dihydro-1H-indol-3-yl) 2-ethylbutanoate?
The canonical SMILES for (4-nitro-2,3-dihydro-1H-indol-3-yl) 2-ethylbutanoate is CCC(CC)C(=O)OC1CNc2cccc([N+](=O)[O-])c21.
What is the InChIKey of (4-nitro-2,3-dihydro-1H-indol-3-yl) 2-ethylbutanoate?
The InChIKey is WSEVSYPAOSVLAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-3-9(4-2)14(17)20-12-8-15-10-6-5-7-11(13(10)12)16(18)19/h5-7,9,12,15H,3-4,8H2,1-2H3.
What are the key properties of (4-nitro-2,3-dihydro-1H-indol-3-yl) 2-ethylbutanoate?
(4-nitro-2,3-dihydro-1H-indol-3-yl) 2-ethylbutanoate has a molecular weight of 278.31 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitro-2,3-dihydro-1H-indol-3-yl) 2-ethylbutanoate is sourced from PubChem (CID 174531370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).