3-cyclopentyl-1-(7-nitro-1H-indol-3-yl)propan-1-one

C16H18N2O3 — CID 114935585

IUPAC3-cyclopentyl-1-(7-nitro-1H-indol-3-yl)propan-1-one
SMILESO=C(CCC1CCCC1)c1c[nH]c2c([N+](=O)[O-])cccc12
InChIInChI=1S/C16H18N2O3/c19-15(9-8-11-4-1-2-5-11)13-10-17-16-12(13)6-3-7-14(16)18(20)21/h3,6-7,10-11,17H,1-2,4-5,8-9H2
InChIKeyHFSMJYHNHNMLHL-UHFFFAOYSA-N
MW286.33 g/mol
LogP4.23
Rot. Bonds5

About 3-cyclopentyl-1-(7-nitro-1H-indol-3-yl)propan-1-one

3-cyclopentyl-1-(7-nitro-1H-indol-3-yl)propan-1-one (PubChem CID 114935585) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 3-cyclopentyl-1-(7-nitro-1H-indol-3-yl)propan-1-one.

Molecular Properties

Compound Name3-cyclopentyl-1-(7-nitro-1H-indol-3-yl)propan-1-one
PubChem CID114935585
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name3-cyclopentyl-1-(7-nitro-1H-indol-3-yl)propan-1-one
SMILESO=C(CCC1CCCC1)c1c[nH]c2c([N+](=O)[O-])cccc12
InChIInChI=1S/C16H18N2O3/c19-15(9-8-11-4-1-2-5-11)13-10-17-16-12(13)6-3-7-14(16)18(20)21/h3,6-7,10-11,17H,1-2,4-5,8-9H2
InChIKeyHFSMJYHNHNMLHL-UHFFFAOYSA-N
XLogP4.23
TPSA76.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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

3-cyclohexyl-1-(1H-indol-3-yl)propan-1-one
CID 43339260
7-nitro-1H-indole-3-carboxamide
CID 57287877
methyl 7-nitro-1H-indole-3-carboxylate
CID 11413351
(2-iodophenyl)-(7-nitro-1H-indol-3-yl)methanone
CID 114935633
2-bromo-1-(7-nitro-1H-indol-3-yl)butan-1-one
CID 114935578
2,3-dimethyl-4-(7-nitro-1H-indol-3-yl)-4-oxobutanoic acid
CID 103500138
3-(3-cyclopentylpropanoyl)-1H-indole-4-carbonitrile
CID 107918690
3-cyclohexyl-N-(2-hydroxy-6-nitrophenyl)propanamide
CID 107681385
(2-bromofuran-3-yl)-(7-nitro-1H-indol-3-yl)methanone
CID 106851417
ethyl 8-nitro-4-oxo-1H-quinoline-3-carboxylate
CID 734639
3-cyclohexyl-N-(2-methyl-3-nitrophenyl)propanamide
CID 890273
(7-nitro-1H-indol-3-yl)methanamine
CID 76844656

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-1-(7-nitro-1H-indol-3-yl)propan-1-one?
The IUPAC name of 3-cyclopentyl-1-(7-nitro-1H-indol-3-yl)propan-1-one (CID 114935585) is 3-cyclopentyl-1-(7-nitro-1H-indol-3-yl)propan-1-one.
What is the SMILES notation for 3-cyclopentyl-1-(7-nitro-1H-indol-3-yl)propan-1-one?
The canonical SMILES for 3-cyclopentyl-1-(7-nitro-1H-indol-3-yl)propan-1-one is O=C(CCC1CCCC1)c1c[nH]c2c([N+](=O)[O-])cccc12.
What is the InChIKey of 3-cyclopentyl-1-(7-nitro-1H-indol-3-yl)propan-1-one?
The InChIKey is HFSMJYHNHNMLHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c19-15(9-8-11-4-1-2-5-11)13-10-17-16-12(13)6-3-7-14(16)18(20)21/h3,6-7,10-11,17H,1-2,4-5,8-9H2.
What are the key properties of 3-cyclopentyl-1-(7-nitro-1H-indol-3-yl)propan-1-one?
3-cyclopentyl-1-(7-nitro-1H-indol-3-yl)propan-1-one has a molecular weight of 286.33 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-1-(7-nitro-1H-indol-3-yl)propan-1-one is sourced from PubChem (CID 114935585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).