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

C17H24N2O2 — CID 106986424

IUPAC5-nitro-3-(3,3,5-trimethylcyclohexyl)-2,3-dihydro-1H-indole
SMILESCC1CC(C2CNc3ccc([N+](=O)[O-])cc32)CC(C)(C)C1
InChIInChI=1S/C17H24N2O2/c1-11-6-12(9-17(2,3)8-11)15-10-18-16-5-4-13(19(20)21)7-14(15)16/h4-5,7,11-12,15,18H,6,8-10H2,1-3H3
InChIKeyPLZUFBVWBZYQSX-UHFFFAOYSA-N
MW288.39 g/mol
LogP4.57
Rot. Bonds2

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

5-nitro-3-(3,3,5-trimethylcyclohexyl)-2,3-dihydro-1H-indole (PubChem CID 106986424) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 5-nitro-3-(3,3,5-trimethylcyclohexyl)-2,3-dihydro-1H-indole.

Molecular Properties

Compound Name5-nitro-3-(3,3,5-trimethylcyclohexyl)-2,3-dihydro-1H-indole
PubChem CID106986424
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name5-nitro-3-(3,3,5-trimethylcyclohexyl)-2,3-dihydro-1H-indole
SMILESCC1CC(C2CNc3ccc([N+](=O)[O-])cc32)CC(C)(C)C1
InChIInChI=1S/C17H24N2O2/c1-11-6-12(9-17(2,3)8-11)15-10-18-16-5-4-13(19(20)21)7-14(15)16/h4-5,7,11-12,15,18H,6,8-10H2,1-3H3
InChIKeyPLZUFBVWBZYQSX-UHFFFAOYSA-N
XLogP4.57
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 54.57
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-chloro-3-(3,3,5-trimethylcyclohexyl)-2,3-dihydro-1H-indole
CID 106986426
3-(3,3,5-trimethylcyclohexyl)-2,3-dihydro-1H-indole
CID 106820266
4-methyl-6-nitro-1,2,3,4-tetrahydroquinoline
CID 18367059
5-nitro-3-octyl-2,3-dihydro-1H-indole
CID 106985809
3-heptyl-5-nitro-2,3-dihydro-1H-indole
CID 106986289
3-(2-methylpentan-3-yl)-5-nitro-2,3-dihydro-1H-indole
CID 106986014
3-nitro-N-(3,3,5-trimethylcyclohexyl)aniline
CID 43718007
N-(cyclopropylmethyl)-5-nitro-2,3-dihydro-1H-indol-3-amine;dihydrochloride
CID 76853856
3,3,5-trimethyl-N-[(4-nitrophenyl)methyl]cyclohexan-1-amine
CID 60875578
N-(2-methyl-6-nitro-1,2,3,4-tetrahydroquinolin-4-yl)formamide
CID 3474586
3-hydroxy-5-nitro-1,3-dihydroindol-2-one
CID 61361847
(1S,2R,10R,11R,12S)-5-nitro-10-(4-nitrophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene
CID 126000768

Frequently Asked Questions

What is the IUPAC name of 5-nitro-3-(3,3,5-trimethylcyclohexyl)-2,3-dihydro-1H-indole?
The IUPAC name of 5-nitro-3-(3,3,5-trimethylcyclohexyl)-2,3-dihydro-1H-indole (CID 106986424) is 5-nitro-3-(3,3,5-trimethylcyclohexyl)-2,3-dihydro-1H-indole.
What is the SMILES notation for 5-nitro-3-(3,3,5-trimethylcyclohexyl)-2,3-dihydro-1H-indole?
The canonical SMILES for 5-nitro-3-(3,3,5-trimethylcyclohexyl)-2,3-dihydro-1H-indole is CC1CC(C2CNc3ccc([N+](=O)[O-])cc32)CC(C)(C)C1.
What is the InChIKey of 5-nitro-3-(3,3,5-trimethylcyclohexyl)-2,3-dihydro-1H-indole?
The InChIKey is PLZUFBVWBZYQSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-11-6-12(9-17(2,3)8-11)15-10-18-16-5-4-13(19(20)21)7-14(15)16/h4-5,7,11-12,15,18H,6,8-10H2,1-3H3.
What are the key properties of 5-nitro-3-(3,3,5-trimethylcyclohexyl)-2,3-dihydro-1H-indole?
5-nitro-3-(3,3,5-trimethylcyclohexyl)-2,3-dihydro-1H-indole has a molecular weight of 288.39 g/mol, XLogP of 4.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-3-(3,3,5-trimethylcyclohexyl)-2,3-dihydro-1H-indole is sourced from PubChem (CID 106986424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).