(3-formylindol-1-yl) 2-acetyloxy-3-methylbenzoate

C19H15NO5 — CID 175399394

IUPAC(3-formylindol-1-yl) 2-acetyloxy-3-methylbenzoate
SMILESCC(=O)Oc1c(C)cccc1C(=O)On1cc(C=O)c2ccccc21
InChIInChI=1S/C19H15NO5/c1-12-6-5-8-16(18(12)24-13(2)22)19(23)25-20-10-14(11-21)15-7-3-4-9-17(15)20/h3-11H,1-2H3
InChIKeyJKCAXDVFRIINGX-UHFFFAOYSA-N
MW337.33 g/mol
LogP2.96
Rot. Bonds4

About (3-formylindol-1-yl) 2-acetyloxy-3-methylbenzoate

(3-formylindol-1-yl) 2-acetyloxy-3-methylbenzoate (PubChem CID 175399394) has the molecular formula C19H15NO5 and a molecular weight of 337.33 g/mol. Its IUPAC name is (3-formylindol-1-yl) 2-acetyloxy-3-methylbenzoate.

Molecular Properties

Compound Name(3-formylindol-1-yl) 2-acetyloxy-3-methylbenzoate
PubChem CID175399394
Molecular FormulaC19H15NO5
Molecular Weight337.33 g/mol
Exact Mass337.10
IUPAC Name(3-formylindol-1-yl) 2-acetyloxy-3-methylbenzoate
SMILESCC(=O)Oc1c(C)cccc1C(=O)On1cc(C=O)c2ccccc21
InChIInChI=1S/C19H15NO5/c1-12-6-5-8-16(18(12)24-13(2)22)19(23)25-20-10-14(11-21)15-7-3-4-9-17(15)20/h3-11H,1-2H3
InChIKeyJKCAXDVFRIINGX-UHFFFAOYSA-N
XLogP2.96
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methylbenzoyl)indole-3-carbaldehyde
CID 82122132
1-phenoxyindole-3-carbaldehyde
CID 10220341
(3-methylindol-1-yl) 2-oxopropanoate
CID 167993245
(2-methyl-6-sulfanylphenyl) acetate
CID 174649835
(E)-1,3-bis(1-methoxyindol-3-yl)prop-2-en-1-one
CID 155387918
(3-hydroxyindol-1-yl) acetate
CID 54423588
1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]indole-3-carbaldehyde
CID 99966920
tert-butyl 3-formylindole-1-carboxylate
CID 2764519
1-[2-(3-methylphenoxy)acetyl]indole-3-carbaldehyde
CID 94302397
[2-[(Z)-3-hydroxyprop-1-enyl]-6-methylphenyl] acetate
CID 10774656
(4-formylnaphthalen-1-yl) acetate
CID 15584813
1-[2-(4-methylphenyl)-2-oxoethyl]indole-3-carbaldehyde
CID 176509047

Frequently Asked Questions

What is the IUPAC name of (3-formylindol-1-yl) 2-acetyloxy-3-methylbenzoate?
The IUPAC name of (3-formylindol-1-yl) 2-acetyloxy-3-methylbenzoate (CID 175399394) is (3-formylindol-1-yl) 2-acetyloxy-3-methylbenzoate.
What is the SMILES notation for (3-formylindol-1-yl) 2-acetyloxy-3-methylbenzoate?
The canonical SMILES for (3-formylindol-1-yl) 2-acetyloxy-3-methylbenzoate is CC(=O)Oc1c(C)cccc1C(=O)On1cc(C=O)c2ccccc21.
What is the InChIKey of (3-formylindol-1-yl) 2-acetyloxy-3-methylbenzoate?
The InChIKey is JKCAXDVFRIINGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO5/c1-12-6-5-8-16(18(12)24-13(2)22)19(23)25-20-10-14(11-21)15-7-3-4-9-17(15)20/h3-11H,1-2H3.
What are the key properties of (3-formylindol-1-yl) 2-acetyloxy-3-methylbenzoate?
(3-formylindol-1-yl) 2-acetyloxy-3-methylbenzoate has a molecular weight of 337.33 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-formylindol-1-yl) 2-acetyloxy-3-methylbenzoate is sourced from PubChem (CID 175399394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).