1-(3,3-dimethyloctadecyl)-3,3-dimethyl-2-methylidene-6-nitroindole

C31H52N2O2 — CID 145425463

IUPAC1-(3,3-dimethyloctadecyl)-3,3-dimethyl-2-methylidene-6-nitroindole
SMILESC=C1N(CCC(C)(C)CCCCCCCCCCCCCCC)c2cc([N+](=O)[O-])ccc2C1(C)C
InChIInChI=1S/C31H52N2O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-22-30(3,4)23-24-32-26(2)31(5,6)28-21-20-27(33(34)35)25-29(28)32/h20-21,25H,2,7-19,22-24H2,1,3-6H3
InChIKeyFCHVRHSJMPLGTI-UHFFFAOYSA-N
MW484.77 g/mol
LogP10.10
Rot. Bonds18

About 1-(3,3-dimethyloctadecyl)-3,3-dimethyl-2-methylidene-6-nitroindole

1-(3,3-dimethyloctadecyl)-3,3-dimethyl-2-methylidene-6-nitroindole (PubChem CID 145425463) has the molecular formula C31H52N2O2 and a molecular weight of 484.77 g/mol. Its IUPAC name is 1-(3,3-dimethyloctadecyl)-3,3-dimethyl-2-methylidene-6-nitroindole.

Molecular Properties

Compound Name1-(3,3-dimethyloctadecyl)-3,3-dimethyl-2-methylidene-6-nitroindole
PubChem CID145425463
Molecular FormulaC31H52N2O2
Molecular Weight484.77 g/mol
Exact Mass484.40
IUPAC Name1-(3,3-dimethyloctadecyl)-3,3-dimethyl-2-methylidene-6-nitroindole
SMILESC=C1N(CCC(C)(C)CCCCCCCCCCCCCCC)c2cc([N+](=O)[O-])ccc2C1(C)C
InChIInChI=1S/C31H52N2O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-22-30(3,4)23-24-32-26(2)31(5,6)28-21-20-27(33(34)35)25-29(28)32/h20-21,25H,2,7-19,22-24H2,1,3-6H3
InChIKeyFCHVRHSJMPLGTI-UHFFFAOYSA-N
XLogP10.10
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.77
LogP ≤ 510.10
H-Bond Donors ≤ 50
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'}

Analyze 1-(3,3-dimethyloctadecyl)-3,3-dimethyl-2-methylidene-6-nitroindole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-ethyl-3,3-dimethyl-6-nitroindol-2-one
CID 69071675
5-nitro-2-nonylisoindole-1,3-dione
CID 3089282
(2E)-2-[(2E,4E)-5-(1-docosyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-nitro-1-tetradecylindole iodide
CID 24895926
2,2-diamino-1-(4-nitrophenyl)nonan-1-one
CID 142402457
[5-butyl-1-(2-methyl-5-nitrophenyl)triazol-4-yl]methanamine
CID 82197730
1-(6-nitro-2,3-dihydroindol-1-yl)hexadecan-1-one
CID 2848232
N-[(2,4-dinitrophenyl)methyl]hexan-1-amine
CID 66221782
1-(4-nitrophenoxy)-4-[2-[4-(4-nitrophenoxy)phenyl]octan-2-yl]benzene
CID 14418967
N-heptyl-2-methyl-5-nitroaniline
CID 43718518
2-methyl-5-nitro-N-octylaniline
CID 43718449
3,7-bis(2,4-dinitrophenyl)-10-hexylphenothiazine
CID 11621434
2-decoxy-5-nitrobenzaldehyde
CID 25058968

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethyloctadecyl)-3,3-dimethyl-2-methylidene-6-nitroindole?
The IUPAC name of 1-(3,3-dimethyloctadecyl)-3,3-dimethyl-2-methylidene-6-nitroindole (CID 145425463) is 1-(3,3-dimethyloctadecyl)-3,3-dimethyl-2-methylidene-6-nitroindole.
What is the SMILES notation for 1-(3,3-dimethyloctadecyl)-3,3-dimethyl-2-methylidene-6-nitroindole?
The canonical SMILES for 1-(3,3-dimethyloctadecyl)-3,3-dimethyl-2-methylidene-6-nitroindole is C=C1N(CCC(C)(C)CCCCCCCCCCCCCCC)c2cc([N+](=O)[O-])ccc2C1(C)C.
What is the InChIKey of 1-(3,3-dimethyloctadecyl)-3,3-dimethyl-2-methylidene-6-nitroindole?
The InChIKey is FCHVRHSJMPLGTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H52N2O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-22-30(3,4)23-24-32-26(2)31(5,6)28-21-20-27(33(34)35)25-29(28)32/h20-21,25H,2,7-19,22-24H2,1,3-6H3.
What are the key properties of 1-(3,3-dimethyloctadecyl)-3,3-dimethyl-2-methylidene-6-nitroindole?
1-(3,3-dimethyloctadecyl)-3,3-dimethyl-2-methylidene-6-nitroindole has a molecular weight of 484.77 g/mol, XLogP of 10.10, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethyloctadecyl)-3,3-dimethyl-2-methylidene-6-nitroindole is sourced from PubChem (CID 145425463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).