2-[methyl-(4-methylcyclohexyl)amino]-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone

C18H25N3O3 — CID 51281635

IUPAC2-[methyl-(4-methylcyclohexyl)amino]-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone
SMILESCC1CCC(N(C)CC(=O)N2CCc3cc([N+](=O)[O-])ccc32)CC1
InChIInChI=1S/C18H25N3O3/c1-13-3-5-15(6-4-13)19(2)12-18(22)20-10-9-14-11-16(21(23)24)7-8-17(14)20/h7-8,11,13,15H,3-6,9-10,12H2,1-2H3
InChIKeyBWKSDGUIOWTGRT-UHFFFAOYSA-N
MW331.42 g/mol
LogP2.99
Rot. Bonds4

About 2-[methyl-(4-methylcyclohexyl)amino]-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone

2-[methyl-(4-methylcyclohexyl)amino]-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone (PubChem CID 51281635) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is 2-[methyl-(4-methylcyclohexyl)amino]-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone.

Molecular Properties

Compound Name2-[methyl-(4-methylcyclohexyl)amino]-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone
PubChem CID51281635
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Name2-[methyl-(4-methylcyclohexyl)amino]-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone
SMILESCC1CCC(N(C)CC(=O)N2CCc3cc([N+](=O)[O-])ccc32)CC1
InChIInChI=1S/C18H25N3O3/c1-13-3-5-15(6-4-13)19(2)12-18(22)20-10-9-14-11-16(21(23)24)7-8-17(14)20/h7-8,11,13,15H,3-6,9-10,12H2,1-2H3
InChIKeyBWKSDGUIOWTGRT-UHFFFAOYSA-N
XLogP2.99
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[1-cyclopropylethyl(methyl)amino]-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone
CID 75402610
1-(5-nitro-2,3-dihydroindol-1-yl)butan-1-one
CID 3584767
2-[cyclopropyl(2,2-difluoroethyl)amino]-1-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 71986925
3-chloro-1-(5-nitro-2,3-dihydroindol-1-yl)propan-1-one
CID 2782274
5-(5-nitro-2,3-dihydroindol-1-yl)-5-oxopentanoic acid
CID 155928155
3-[methyl-[2-(6-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]amino]propanoic acid;hydrochloride
CID 119911081
2-(2,6-dichlorophenyl)-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone
CID 18102372
2-naphthalen-2-ylsulfanyl-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone
CID 27355487
(2S)-2-amino-5-(5-nitro-2,3-dihydroindol-1-yl)-5-oxopentanoic acid
CID 155928165
2-(2,5-dimethylphenoxy)-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone
CID 18102373
2-[[2-(6-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]-propan-2-ylamino]acetamide
CID 38562265
2-[methyl-(4-methylcyclohexyl)amino]-N-(4-nitrophenyl)acetamide
CID 55381834

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-(4-methylcyclohexyl)amino]-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone?
The IUPAC name of 2-[methyl-(4-methylcyclohexyl)amino]-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone (CID 51281635) is 2-[methyl-(4-methylcyclohexyl)amino]-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone.
What is the SMILES notation for 2-[methyl-(4-methylcyclohexyl)amino]-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone?
The canonical SMILES for 2-[methyl-(4-methylcyclohexyl)amino]-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone is CC1CCC(N(C)CC(=O)N2CCc3cc([N+](=O)[O-])ccc32)CC1.
What is the InChIKey of 2-[methyl-(4-methylcyclohexyl)amino]-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone?
The InChIKey is BWKSDGUIOWTGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-13-3-5-15(6-4-13)19(2)12-18(22)20-10-9-14-11-16(21(23)24)7-8-17(14)20/h7-8,11,13,15H,3-6,9-10,12H2,1-2H3.
What are the key properties of 2-[methyl-(4-methylcyclohexyl)amino]-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone?
2-[methyl-(4-methylcyclohexyl)amino]-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone has a molecular weight of 331.42 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-(4-methylcyclohexyl)amino]-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone is sourced from PubChem (CID 51281635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).