3-(2-methylpentan-3-yl)-5-nitro-2,3-dihydro-1H-indole

C14H20N2O2 — CID 106986014

IUPAC3-(2-methylpentan-3-yl)-5-nitro-2,3-dihydro-1H-indole
SMILESCCC(C(C)C)C1CNc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C14H20N2O2/c1-4-11(9(2)3)13-8-15-14-6-5-10(16(17)18)7-12(13)14/h5-7,9,11,13,15H,4,8H2,1-3H3
InChIKeyPKKUZMIEPVVVKS-UHFFFAOYSA-N
MW248.33 g/mol
LogP3.79
Rot. Bonds4

About 3-(2-methylpentan-3-yl)-5-nitro-2,3-dihydro-1H-indole

3-(2-methylpentan-3-yl)-5-nitro-2,3-dihydro-1H-indole (PubChem CID 106986014) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 3-(2-methylpentan-3-yl)-5-nitro-2,3-dihydro-1H-indole.

Molecular Properties

Compound Name3-(2-methylpentan-3-yl)-5-nitro-2,3-dihydro-1H-indole
PubChem CID106986014
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name3-(2-methylpentan-3-yl)-5-nitro-2,3-dihydro-1H-indole
SMILESCCC(C(C)C)C1CNc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C14H20N2O2/c1-4-11(9(2)3)13-8-15-14-6-5-10(16(17)18)7-12(13)14/h5-7,9,11,13,15H,4,8H2,1-3H3
InChIKeyPKKUZMIEPVVVKS-UHFFFAOYSA-N
XLogP3.79
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 53.79
H-Bond Donors ≤ 51
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

5-nitro-3-octyl-2,3-dihydro-1H-indole
CID 106985809
3-heptyl-5-nitro-2,3-dihydro-1H-indole
CID 106986289
4-methyl-6-nitro-1,2,3,4-tetrahydroquinoline
CID 18367059
N-(cyclopropylmethyl)-5-nitro-2,3-dihydro-1H-indol-3-amine;dihydrochloride
CID 76853856
5-nitro-3-(3,3,5-trimethylcyclohexyl)-2,3-dihydro-1H-indole
CID 106986424
3-heptan-3-yl-5-nitro-1,3-dihydroindol-2-one
CID 106986908
4-acetyl-6-nitro-3,4-dihydro-1H-quinolin-2-one
CID 121221418
2,8-dinitro-6,12-diphenyl-5,6,11,12-tetrahydrobenzo[c][1,5]benzodiazocine
CID 102254993
5-nitro-3-propan-2-yl-3-propyl-1H-indol-2-one
CID 106702245
2-(5-nitro-2,3-dihydro-1H-indol-2-yl)propan-1-ol
CID 70828178
4-(2-hydroxy-5-nitrophenyl)pyrrolidin-2-one
CID 131262023
2-(5-methyl-2,3-dihydro-1H-indol-3-yl)propan-1-amine
CID 83860329

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpentan-3-yl)-5-nitro-2,3-dihydro-1H-indole?
The IUPAC name of 3-(2-methylpentan-3-yl)-5-nitro-2,3-dihydro-1H-indole (CID 106986014) is 3-(2-methylpentan-3-yl)-5-nitro-2,3-dihydro-1H-indole.
What is the SMILES notation for 3-(2-methylpentan-3-yl)-5-nitro-2,3-dihydro-1H-indole?
The canonical SMILES for 3-(2-methylpentan-3-yl)-5-nitro-2,3-dihydro-1H-indole is CCC(C(C)C)C1CNc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 3-(2-methylpentan-3-yl)-5-nitro-2,3-dihydro-1H-indole?
The InChIKey is PKKUZMIEPVVVKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-4-11(9(2)3)13-8-15-14-6-5-10(16(17)18)7-12(13)14/h5-7,9,11,13,15H,4,8H2,1-3H3.
What are the key properties of 3-(2-methylpentan-3-yl)-5-nitro-2,3-dihydro-1H-indole?
3-(2-methylpentan-3-yl)-5-nitro-2,3-dihydro-1H-indole has a molecular weight of 248.33 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpentan-3-yl)-5-nitro-2,3-dihydro-1H-indole is sourced from PubChem (CID 106986014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).