1-[3-hydroxy-2-(pyridin-4-yliminomethyl)indol-1-yl]ethanone

C16H13N3O2 — CID 177380001

IUPAC1-[3-hydroxy-2-(pyridin-4-yliminomethyl)indol-1-yl]ethanone
SMILESCC(=O)n1c(/C=N/c2ccncc2)c(O)c2ccccc21
InChIInChI=1S/C16H13N3O2/c1-11(20)19-14-5-3-2-4-13(14)16(21)15(19)10-18-12-6-8-17-9-7-12/h2-10,21H,1H3/b18-10+
InChIKeyVBACPRZTPDHTFU-VCHYOVAHSA-N
MW279.30 g/mol
LogP3.15
Rot. Bonds2

About 1-[3-hydroxy-2-(pyridin-4-yliminomethyl)indol-1-yl]ethanone

1-[3-hydroxy-2-(pyridin-4-yliminomethyl)indol-1-yl]ethanone (PubChem CID 177380001) has the molecular formula C16H13N3O2 and a molecular weight of 279.30 g/mol. Its IUPAC name is 1-[3-hydroxy-2-(pyridin-4-yliminomethyl)indol-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-hydroxy-2-(pyridin-4-yliminomethyl)indol-1-yl]ethanone
PubChem CID177380001
Molecular FormulaC16H13N3O2
Molecular Weight279.30 g/mol
Exact Mass279.10
IUPAC Name1-[3-hydroxy-2-(pyridin-4-yliminomethyl)indol-1-yl]ethanone
SMILESCC(=O)n1c(/C=N/c2ccncc2)c(O)c2ccccc21
InChIInChI=1S/C16H13N3O2/c1-11(20)19-14-5-3-2-4-13(14)16(21)15(19)10-18-12-6-8-17-9-7-12/h2-10,21H,1H3/b18-10+
InChIKeyVBACPRZTPDHTFU-VCHYOVAHSA-N
XLogP3.15
TPSA67.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-Acetylindoxyl
CID 439701
(2E)-1-acetyl-2-[(4-chloroanilino)methylidene]indol-3-one
CID 540876
(2Z)-1-acetyl-2-[(4-methoxyanilino)methylidene]indol-3-one
CID 870605
(2Z)-1-acetyl-2-(anilinomethylene)-1,2-dihydro-3H-indol-3-one
CID 4294031
3-Methyl-1-o-tolyl-1H-pyrrolo[3,2-c]quinolin-6-ol
CID 9795949
4-(Pyrrolidin-1-ylmethyl)quinolin-3-ol
CID 135308025
N-(1-Acetyl-1h-Indol-3-Yl)-N-(5-Hydroxy-2-Methylphenyl)acetamide
CID 91971412
6H-Indolo(3,2,1-de)(1,5)naphthyridin-6-one, 8-hydroxy-
CID 6455362
Isonicotinic acid (1-allyl-2-oxo-1,2-dihydro-indol-3-ylidene)-hydrazide
CID 747262
20-Hydroxy-3,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2,4,6,8,10,14,16,18-nonaen-12-one
CID 136478073
(3-Hydroxyindol-1-yl)-phenylmethanone
CID 46850030
1-Hydroxycanthin-6-one
CID 86014459

Frequently Asked Questions

What is the IUPAC name of 1-[3-hydroxy-2-(pyridin-4-yliminomethyl)indol-1-yl]ethanone?
The IUPAC name of 1-[3-hydroxy-2-(pyridin-4-yliminomethyl)indol-1-yl]ethanone (CID 177380001) is 1-[3-hydroxy-2-(pyridin-4-yliminomethyl)indol-1-yl]ethanone.
What is the SMILES notation for 1-[3-hydroxy-2-(pyridin-4-yliminomethyl)indol-1-yl]ethanone?
The canonical SMILES for 1-[3-hydroxy-2-(pyridin-4-yliminomethyl)indol-1-yl]ethanone is CC(=O)n1c(/C=N/c2ccncc2)c(O)c2ccccc21.
What is the InChIKey of 1-[3-hydroxy-2-(pyridin-4-yliminomethyl)indol-1-yl]ethanone?
The InChIKey is VBACPRZTPDHTFU-VCHYOVAHSA-N. The full InChI is InChI=1S/C16H13N3O2/c1-11(20)19-14-5-3-2-4-13(14)16(21)15(19)10-18-12-6-8-17-9-7-12/h2-10,21H,1H3/b18-10+.
What are the key properties of 1-[3-hydroxy-2-(pyridin-4-yliminomethyl)indol-1-yl]ethanone?
1-[3-hydroxy-2-(pyridin-4-yliminomethyl)indol-1-yl]ethanone has a molecular weight of 279.30 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-hydroxy-2-(pyridin-4-yliminomethyl)indol-1-yl]ethanone is sourced from PubChem (CID 177380001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).