[(E)-3-[(2-hydroxy-1H-indol-3-yl)iminocarbamoylamino]-3-oxoprop-1-enyl] acetate

C14H12N4O5 — CID 175905755

IUPAC[(E)-3-[(2-hydroxy-1H-indol-3-yl)iminocarbamoylamino]-3-oxoprop-1-enyl] acetate
SMILESCC(=O)O/C=C/C(=O)NC(=O)/N=N/c1c(O)[nH]c2ccccc12
InChIInChI=1S/C14H12N4O5/c1-8(19)23-7-6-11(20)16-14(22)18-17-12-9-4-2-3-5-10(9)15-13(12)21/h2-7,15,21H,1H3,(H,16,20,22)/b7-6+,18-17+
InChIKeyADHTZJLRMAKDNK-QRNOYXLNSA-N
MW316.27 g/mol
LogP2.27
Rot. Bonds3

About [(E)-3-[(2-hydroxy-1H-indol-3-yl)iminocarbamoylamino]-3-oxoprop-1-enyl] acetate

[(E)-3-[(2-hydroxy-1H-indol-3-yl)iminocarbamoylamino]-3-oxoprop-1-enyl] acetate (PubChem CID 175905755) has the molecular formula C14H12N4O5 and a molecular weight of 316.27 g/mol. Its IUPAC name is [(E)-3-[(2-hydroxy-1H-indol-3-yl)iminocarbamoylamino]-3-oxoprop-1-enyl] acetate.

Molecular Properties

Compound Name[(E)-3-[(2-hydroxy-1H-indol-3-yl)iminocarbamoylamino]-3-oxoprop-1-enyl] acetate
PubChem CID175905755
Molecular FormulaC14H12N4O5
Molecular Weight316.27 g/mol
Exact Mass316.08
IUPAC Name[(E)-3-[(2-hydroxy-1H-indol-3-yl)iminocarbamoylamino]-3-oxoprop-1-enyl] acetate
SMILESCC(=O)O/C=C/C(=O)NC(=O)/N=N/c1c(O)[nH]c2ccccc12
InChIInChI=1S/C14H12N4O5/c1-8(19)23-7-6-11(20)16-14(22)18-17-12-9-4-2-3-5-10(9)15-13(12)21/h2-7,15,21H,1H3,(H,16,20,22)/b7-6+,18-17+
InChIKeyADHTZJLRMAKDNK-QRNOYXLNSA-N
XLogP2.27
TPSA133.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.27
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[(2-hydroxy-1H-indol-3-yl)iminocarbamoyl]-3-(3-methoxyphenyl)prop-2-enamide
CID 175415710
2-ethoxy-N-[(2-hydroxy-1H-indol-3-yl)imino]acetamide
CID 135802167
N-[(2-hydroxy-1H-indol-3-yl)imino]cyclopropanecarboxamide
CID 922351
N-[(2-hydroxy-1H-indol-3-yl)imino]-2-iodobenzamide
CID 615744
N-[(2-hydroxy-1H-indol-3-yl)imino]-4-methylbenzamide
CID 747707
N-[(2-hydroxy-1H-indol-3-yl)imino]pyridin-1-ium-4-carboxamide acetate
CID 135794083
N-[(2-hydroxy-1H-indol-3-yl)imino]-3-methylbenzamide
CID 749780
4-hydroxy-N-[(2-hydroxy-1H-indol-3-yl)imino]pentanamide
CID 3134459
2-hexoxy-N-[(2-hydroxy-1H-indol-3-yl)imino]benzamide
CID 578620
1-(3,4-difluorophenyl)-3-[(2-hydroxy-1H-indol-3-yl)imino]urea
CID 169273498
2-[(2-hydroxy-1H-indol-3-yl)diazenyl]benzoic acid
CID 3784946
(2S)-N-[(2-hydroxy-1H-indol-3-yl)imino]-2-phenoxypropanamide
CID 766456

Frequently Asked Questions

What is the IUPAC name of [(E)-3-[(2-hydroxy-1H-indol-3-yl)iminocarbamoylamino]-3-oxoprop-1-enyl] acetate?
The IUPAC name of [(E)-3-[(2-hydroxy-1H-indol-3-yl)iminocarbamoylamino]-3-oxoprop-1-enyl] acetate (CID 175905755) is [(E)-3-[(2-hydroxy-1H-indol-3-yl)iminocarbamoylamino]-3-oxoprop-1-enyl] acetate.
What is the SMILES notation for [(E)-3-[(2-hydroxy-1H-indol-3-yl)iminocarbamoylamino]-3-oxoprop-1-enyl] acetate?
The canonical SMILES for [(E)-3-[(2-hydroxy-1H-indol-3-yl)iminocarbamoylamino]-3-oxoprop-1-enyl] acetate is CC(=O)O/C=C/C(=O)NC(=O)/N=N/c1c(O)[nH]c2ccccc12.
What is the InChIKey of [(E)-3-[(2-hydroxy-1H-indol-3-yl)iminocarbamoylamino]-3-oxoprop-1-enyl] acetate?
The InChIKey is ADHTZJLRMAKDNK-QRNOYXLNSA-N. The full InChI is InChI=1S/C14H12N4O5/c1-8(19)23-7-6-11(20)16-14(22)18-17-12-9-4-2-3-5-10(9)15-13(12)21/h2-7,15,21H,1H3,(H,16,20,22)/b7-6+,18-17+.
What are the key properties of [(E)-3-[(2-hydroxy-1H-indol-3-yl)iminocarbamoylamino]-3-oxoprop-1-enyl] acetate?
[(E)-3-[(2-hydroxy-1H-indol-3-yl)iminocarbamoylamino]-3-oxoprop-1-enyl] acetate has a molecular weight of 316.27 g/mol, XLogP of 2.27, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-[(2-hydroxy-1H-indol-3-yl)iminocarbamoylamino]-3-oxoprop-1-enyl] acetate is sourced from PubChem (CID 175905755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).