3-hydroxyimino-4-(1H-indol-3-yl)butan-2-one

C12H12N2O2 — CID 130005249

IUPAC3-hydroxyimino-4-(1H-indol-3-yl)butan-2-one
SMILESCC(=O)C(Cc1c[nH]c2ccccc12)=NO
InChIInChI=1S/C12H12N2O2/c1-8(15)12(14-16)6-9-7-13-11-5-3-2-4-10(9)11/h2-5,7,13,16H,6H2,1H3
InChIKeyIPUGMDMTPILQFZ-UHFFFAOYSA-N
MW216.24 g/mol
LogP2.13
Rot. Bonds3

About 3-hydroxyimino-4-(1H-indol-3-yl)butan-2-one

3-hydroxyimino-4-(1H-indol-3-yl)butan-2-one (PubChem CID 130005249) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is 3-hydroxyimino-4-(1H-indol-3-yl)butan-2-one.

Molecular Properties

Compound Name3-hydroxyimino-4-(1H-indol-3-yl)butan-2-one
PubChem CID130005249
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name3-hydroxyimino-4-(1H-indol-3-yl)butan-2-one
SMILESCC(=O)C(Cc1c[nH]c2ccccc12)=NO
InChIInChI=1S/C12H12N2O2/c1-8(15)12(14-16)6-9-7-13-11-5-3-2-4-10(9)11/h2-5,7,13,16H,6H2,1H3
InChIKeyIPUGMDMTPILQFZ-UHFFFAOYSA-N
XLogP2.13
TPSA65.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

CID 87710053
CID 87710053
[2-(1H-indol-3-yl)acetyl] butanoate
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1-(1H-indol-3-yl)propan-2-ylidene-dimethylazanium
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(2R,4Z)-2-hydroxy-4-hydroxyimino-2-(1H-indol-3-ylmethyl)pentanedioic acid
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CID 91330877
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2-(1H-indol-3-ylmethyl)prop-2-enoic acid
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CID 162624024

Frequently Asked Questions

What is the IUPAC name of 3-hydroxyimino-4-(1H-indol-3-yl)butan-2-one?
The IUPAC name of 3-hydroxyimino-4-(1H-indol-3-yl)butan-2-one (CID 130005249) is 3-hydroxyimino-4-(1H-indol-3-yl)butan-2-one.
What is the SMILES notation for 3-hydroxyimino-4-(1H-indol-3-yl)butan-2-one?
The canonical SMILES for 3-hydroxyimino-4-(1H-indol-3-yl)butan-2-one is CC(=O)C(Cc1c[nH]c2ccccc12)=NO.
What is the InChIKey of 3-hydroxyimino-4-(1H-indol-3-yl)butan-2-one?
The InChIKey is IPUGMDMTPILQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c1-8(15)12(14-16)6-9-7-13-11-5-3-2-4-10(9)11/h2-5,7,13,16H,6H2,1H3.
What are the key properties of 3-hydroxyimino-4-(1H-indol-3-yl)butan-2-one?
3-hydroxyimino-4-(1H-indol-3-yl)butan-2-one has a molecular weight of 216.24 g/mol, XLogP of 2.13, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxyimino-4-(1H-indol-3-yl)butan-2-one is sourced from PubChem (CID 130005249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).