2,2,3-trimethyl-1-(3-methylbutyl)-4-nitro-3H-indole

C16H24N2O2 — CID 158056401

IUPAC2,2,3-trimethyl-1-(3-methylbutyl)-4-nitro-3H-indole
SMILESCC(C)CCN1c2cccc([N+](=O)[O-])c2C(C)C1(C)C
InChIInChI=1S/C16H24N2O2/c1-11(2)9-10-17-13-7-6-8-14(18(19)20)15(13)12(3)16(17,4)5/h6-8,11-12H,9-10H2,1-5H3
InChIKeyBNZDAIKDOBLCCG-UHFFFAOYSA-N
MW276.38 g/mol
LogP4.34
Rot. Bonds4

About 2,2,3-trimethyl-1-(3-methylbutyl)-4-nitro-3H-indole

2,2,3-trimethyl-1-(3-methylbutyl)-4-nitro-3H-indole (PubChem CID 158056401) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 2,2,3-trimethyl-1-(3-methylbutyl)-4-nitro-3H-indole.

Molecular Properties

Compound Name2,2,3-trimethyl-1-(3-methylbutyl)-4-nitro-3H-indole
PubChem CID158056401
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name2,2,3-trimethyl-1-(3-methylbutyl)-4-nitro-3H-indole
SMILESCC(C)CCN1c2cccc([N+](=O)[O-])c2C(C)C1(C)C
InChIInChI=1S/C16H24N2O2/c1-11(2)9-10-17-13-7-6-8-14(18(19)20)15(13)12(3)16(17,4)5/h6-8,11-12H,9-10H2,1-5H3
InChIKeyBNZDAIKDOBLCCG-UHFFFAOYSA-N
XLogP4.34
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 54.34
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

2,2,3-trimethyl-1-(3-methylbutyl)-5-nitro-3H-indole
CID 88850322
1-(3-methylbutoxy)-2-nitrobenzene
CID 66612844
2-cyclopropyl-1,3-dinitrobenzene
CID 5122445
1-(4-methylpentyl)-4-nitroindole
CID 116623453
1-methyl-4-nitro-2,3-dihydroindazole-3-carbaldehyde
CID 174547856
2-chloro-N-(3-methylbutyl)-6-nitroaniline
CID 62086211
2-[[3,3-dimethyl-1-(3-methylbutyl)-4-nitroindol-1-ium-2-yl]methylidene]-4-[[3,3-dimethyl-1-(3-methylbutyl)-4-nitro-2H-indol-2-yl]methylidene]cyclobutane-1,3-dione
CID 123262059
(3R,5R)-3,5-dimethyl-1-(2-nitrophenyl)piperazine
CID 7059973
N-(3-methylbutyl)-2-nitroaniline
CID 21476259
5-amino-3,3-dimethyl-1-(3-methylbutyl)-6-nitroindol-2-one
CID 23092666
(2R,6R)-2,6-dimethyl-4-(2-nitrophenyl)morpholine
CID 7210197
N-(5-methylhexan-2-yl)-2-nitroaniline
CID 43718167

Frequently Asked Questions

What is the IUPAC name of 2,2,3-trimethyl-1-(3-methylbutyl)-4-nitro-3H-indole?
The IUPAC name of 2,2,3-trimethyl-1-(3-methylbutyl)-4-nitro-3H-indole (CID 158056401) is 2,2,3-trimethyl-1-(3-methylbutyl)-4-nitro-3H-indole.
What is the SMILES notation for 2,2,3-trimethyl-1-(3-methylbutyl)-4-nitro-3H-indole?
The canonical SMILES for 2,2,3-trimethyl-1-(3-methylbutyl)-4-nitro-3H-indole is CC(C)CCN1c2cccc([N+](=O)[O-])c2C(C)C1(C)C.
What is the InChIKey of 2,2,3-trimethyl-1-(3-methylbutyl)-4-nitro-3H-indole?
The InChIKey is BNZDAIKDOBLCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-11(2)9-10-17-13-7-6-8-14(18(19)20)15(13)12(3)16(17,4)5/h6-8,11-12H,9-10H2,1-5H3.
What are the key properties of 2,2,3-trimethyl-1-(3-methylbutyl)-4-nitro-3H-indole?
2,2,3-trimethyl-1-(3-methylbutyl)-4-nitro-3H-indole has a molecular weight of 276.38 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3-trimethyl-1-(3-methylbutyl)-4-nitro-3H-indole is sourced from PubChem (CID 158056401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).