cycloheptyl-(5-nitro-1H-indol-3-yl)methanone

C16H18N2O3 — CID 62587035

IUPACcycloheptyl-(5-nitro-1H-indol-3-yl)methanone
SMILESO=C(c1c[nH]c2ccc([N+](=O)[O-])cc12)C1CCCCCC1
InChIInChI=1S/C16H18N2O3/c19-16(11-5-3-1-2-4-6-11)14-10-17-15-8-7-12(18(20)21)9-13(14)15/h7-11,17H,1-6H2
InChIKeyISBQFHVBBWEDPC-UHFFFAOYSA-N
MW286.33 g/mol
LogP4.23
Rot. Bonds3

About cycloheptyl-(5-nitro-1H-indol-3-yl)methanone

cycloheptyl-(5-nitro-1H-indol-3-yl)methanone (PubChem CID 62587035) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is cycloheptyl-(5-nitro-1H-indol-3-yl)methanone.

Molecular Properties

Compound Namecycloheptyl-(5-nitro-1H-indol-3-yl)methanone
PubChem CID62587035
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Namecycloheptyl-(5-nitro-1H-indol-3-yl)methanone
SMILESO=C(c1c[nH]c2ccc([N+](=O)[O-])cc12)C1CCCCCC1
InChIInChI=1S/C16H18N2O3/c19-16(11-5-3-1-2-4-6-11)14-10-17-15-8-7-12(18(20)21)9-13(14)15/h7-11,17H,1-6H2
InChIKeyISBQFHVBBWEDPC-UHFFFAOYSA-N
XLogP4.23
TPSA76.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 54.23
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

cyclopropyl-(6-nitro-1H-indol-3-yl)methanone
CID 43308968
(5-nitro-1H-indol-3-yl)-(oxan-2-yl)methanone
CID 62215299
(5-bromo-1H-indol-3-yl)-cycloheptylmethanone
CID 63491644
3-(cycloheptanecarbonyl)-1H-indole-5-carbonitrile
CID 107919859
(6-nitro-1H-indol-3-yl)-(oxan-4-yl)methanone
CID 62907561
(5-bromo-1H-indol-3-yl)-cyclopentylmethanone
CID 43162090
3-cyclohexyl-5-nitro-1H-indole
CID 90152657
1,4-dioxan-2-yl-(5-nitro-1H-indol-3-yl)methanone
CID 62799566
methane;2-(5-nitro-1H-indol-3-yl)-2-oxoacetamide
CID 158561072
2-methyl-2-[(5-nitro-1H-indole-3-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 120546097
cyclopentyl(1H-indol-3-yl)methanone
CID 14069740
2,2-dimethyl-1-(5-nitro-1H-indol-3-yl)propan-1-one
CID 43340493

Frequently Asked Questions

What is the IUPAC name of cycloheptyl-(5-nitro-1H-indol-3-yl)methanone?
The IUPAC name of cycloheptyl-(5-nitro-1H-indol-3-yl)methanone (CID 62587035) is cycloheptyl-(5-nitro-1H-indol-3-yl)methanone.
What is the SMILES notation for cycloheptyl-(5-nitro-1H-indol-3-yl)methanone?
The canonical SMILES for cycloheptyl-(5-nitro-1H-indol-3-yl)methanone is O=C(c1c[nH]c2ccc([N+](=O)[O-])cc12)C1CCCCCC1.
What is the InChIKey of cycloheptyl-(5-nitro-1H-indol-3-yl)methanone?
The InChIKey is ISBQFHVBBWEDPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c19-16(11-5-3-1-2-4-6-11)14-10-17-15-8-7-12(18(20)21)9-13(14)15/h7-11,17H,1-6H2.
What are the key properties of cycloheptyl-(5-nitro-1H-indol-3-yl)methanone?
cycloheptyl-(5-nitro-1H-indol-3-yl)methanone has a molecular weight of 286.33 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cycloheptyl-(5-nitro-1H-indol-3-yl)methanone is sourced from PubChem (CID 62587035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).