3-heptyl-5-nitro-2,3-dihydro-1H-indole

C15H22N2O2 — CID 106986289

IUPAC3-heptyl-5-nitro-2,3-dihydro-1H-indole
SMILESCCCCCCCC1CNc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C15H22N2O2/c1-2-3-4-5-6-7-12-11-16-15-9-8-13(17(18)19)10-14(12)15/h8-10,12,16H,2-7,11H2,1H3
InChIKeyPKZMQIXBHUFKPT-UHFFFAOYSA-N
MW262.35 g/mol
LogP4.46
Rot. Bonds7

About 3-heptyl-5-nitro-2,3-dihydro-1H-indole

3-heptyl-5-nitro-2,3-dihydro-1H-indole (PubChem CID 106986289) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 3-heptyl-5-nitro-2,3-dihydro-1H-indole.

Molecular Properties

Compound Name3-heptyl-5-nitro-2,3-dihydro-1H-indole
PubChem CID106986289
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name3-heptyl-5-nitro-2,3-dihydro-1H-indole
SMILESCCCCCCCC1CNc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C15H22N2O2/c1-2-3-4-5-6-7-12-11-16-15-9-8-13(17(18)19)10-14(12)15/h8-10,12,16H,2-7,11H2,1H3
InChIKeyPKZMQIXBHUFKPT-UHFFFAOYSA-N
XLogP4.46
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-nitro-3-octyl-2,3-dihydro-1H-indole
CID 106985809
3-heptyl-5-nitro-1,3-dihydroindol-2-one
CID 106987083
3-(2-methylpentan-3-yl)-5-nitro-2,3-dihydro-1H-indole
CID 106986014
(3S)-3-hexadecyl-2,3-dihydro-1H-indole-6-carboxylic acid;hydrochloride
CID 70486811
4-methyl-6-nitro-1,2,3,4-tetrahydroquinoline
CID 18367059
3-heptan-3-yl-5-nitro-1,3-dihydroindol-2-one
CID 106986908
N-(cyclopropylmethyl)-5-nitro-2,3-dihydro-1H-indol-3-amine;dihydrochloride
CID 76853856
2-butyl-6-nitro-2,3-dihydro-1H-indole
CID 151493892
1-(2-hydroxy-4-nitrophenyl)-3-octadecylpyrrolidine-2,5-dione
CID 4182576
5-nitro-3-(3,3,5-trimethylcyclohexyl)-2,3-dihydro-1H-indole
CID 106986424
8-nitro-4-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 102393318
1-nitro-4-octadecoxybenzene
CID 4258205

Frequently Asked Questions

What is the IUPAC name of 3-heptyl-5-nitro-2,3-dihydro-1H-indole?
The IUPAC name of 3-heptyl-5-nitro-2,3-dihydro-1H-indole (CID 106986289) is 3-heptyl-5-nitro-2,3-dihydro-1H-indole.
What is the SMILES notation for 3-heptyl-5-nitro-2,3-dihydro-1H-indole?
The canonical SMILES for 3-heptyl-5-nitro-2,3-dihydro-1H-indole is CCCCCCCC1CNc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 3-heptyl-5-nitro-2,3-dihydro-1H-indole?
The InChIKey is PKZMQIXBHUFKPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-2-3-4-5-6-7-12-11-16-15-9-8-13(17(18)19)10-14(12)15/h8-10,12,16H,2-7,11H2,1H3.
What are the key properties of 3-heptyl-5-nitro-2,3-dihydro-1H-indole?
3-heptyl-5-nitro-2,3-dihydro-1H-indole has a molecular weight of 262.35 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptyl-5-nitro-2,3-dihydro-1H-indole is sourced from PubChem (CID 106986289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).