1-butyl-5-(2-nitropropyl)-2,3-dihydroindole

C15H22N2O2 — CID 118880559

IUPAC1-butyl-5-(2-nitropropyl)-2,3-dihydroindole
SMILESCCCCN1CCc2cc(CC(C)[N+](=O)[O-])ccc21
InChIInChI=1S/C15H22N2O2/c1-3-4-8-16-9-7-14-11-13(5-6-15(14)16)10-12(2)17(18)19/h5-6,11-12H,3-4,7-10H2,1-2H3
InChIKeySHLFMIXFQQHQHL-UHFFFAOYSA-N
MW262.35 g/mol
LogP3.06
Rot. Bonds6

About 1-butyl-5-(2-nitropropyl)-2,3-dihydroindole

1-butyl-5-(2-nitropropyl)-2,3-dihydroindole (PubChem CID 118880559) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 1-butyl-5-(2-nitropropyl)-2,3-dihydroindole.

Molecular Properties

Compound Name1-butyl-5-(2-nitropropyl)-2,3-dihydroindole
PubChem CID118880559
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name1-butyl-5-(2-nitropropyl)-2,3-dihydroindole
SMILESCCCCN1CCc2cc(CC(C)[N+](=O)[O-])ccc21
InChIInChI=1S/C15H22N2O2/c1-3-4-8-16-9-7-14-11-13(5-6-15(14)16)10-12(2)17(18)19/h5-6,11-12H,3-4,7-10H2,1-2H3
InChIKeySHLFMIXFQQHQHL-UHFFFAOYSA-N
XLogP3.06
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

ethane;formic acid;5-(2-nitropropyl)-1-(3-phenylpropyl)-2,3-dihydroindole
CID 144749210
1-(1-butyl-2,3-dihydroindol-5-yl)ethanone
CID 102662303
methyl 2-amino-3-(1-propyl-2,3-dihydroindol-5-yl)propanoate
CID 170884527
1-butyl-2,3-dihydroindole-5-carbaldehyde;1-butyl-5-[(E)-2-nitroprop-1-enyl]-2,3-dihydroindole;1-butyl-5-(2-nitropropyl)-2,3-dihydroindole;1-butyl-5-(2-nitropropyl)-2,3-dihydroindole-7-carbaldehyde;1-butyl-5-(2-nitropropyl)-2,3-dihydroindole-7-carbonitrile;[(E)-[1-butyl-5-(2-nitropropyl)-2,3-dihydroindol-7-yl]methylideneamino] acetate;(NE)-N-[[1-butyl-5-(2-nitropropyl)-2,3-dihydroindol-7-yl]methylidene]hydroxylamine;methane
CID 172973835
3-(1-butyl-3,4-dihydro-2H-quinolin-6-yl)propan-1-amine
CID 170867536
1-butyl-2,3-dihydroindole
CID 4167209
(1-heptyl-3,4-dihydro-2H-quinolin-6-yl)methanamine
CID 63527146
(2R)-2-methyl-3-[1-(3-phenylmethoxypropyl)-2,3-dihydroindol-5-yl]propanoic acid
CID 118103243
N-ethyl-1-(1-pentyl-3,4-dihydro-2H-quinolin-6-yl)ethanamine
CID 102662084
1-(1-pentyl-3,4-dihydro-2H-quinolin-6-yl)ethanamine
CID 102661907
N-ethyl-1-(1-hexyl-3,4-dihydro-2H-quinolin-6-yl)ethanamine
CID 102662070
methyl 2-amino-3-(1-ethyl-2,3-dihydroindol-5-yl)propanoate
CID 170884528

Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-(2-nitropropyl)-2,3-dihydroindole?
The IUPAC name of 1-butyl-5-(2-nitropropyl)-2,3-dihydroindole (CID 118880559) is 1-butyl-5-(2-nitropropyl)-2,3-dihydroindole.
What is the SMILES notation for 1-butyl-5-(2-nitropropyl)-2,3-dihydroindole?
The canonical SMILES for 1-butyl-5-(2-nitropropyl)-2,3-dihydroindole is CCCCN1CCc2cc(CC(C)[N+](=O)[O-])ccc21.
What is the InChIKey of 1-butyl-5-(2-nitropropyl)-2,3-dihydroindole?
The InChIKey is SHLFMIXFQQHQHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-3-4-8-16-9-7-14-11-13(5-6-15(14)16)10-12(2)17(18)19/h5-6,11-12H,3-4,7-10H2,1-2H3.
What are the key properties of 1-butyl-5-(2-nitropropyl)-2,3-dihydroindole?
1-butyl-5-(2-nitropropyl)-2,3-dihydroindole has a molecular weight of 262.35 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-(2-nitropropyl)-2,3-dihydroindole is sourced from PubChem (CID 118880559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).