(3-oxobenzo[f]chromen-1-yl)methyl 1H-indole-2-carboxylate

C23H15NO4 — CID 7722908

IUPAC(3-oxobenzo[f]chromen-1-yl)methyl 1H-indole-2-carboxylate
SMILESO=C(OCc1cc(=O)oc2ccc3ccccc3c12)c1cc2ccccc2[nH]1
InChIInChI=1S/C23H15NO4/c25-21-12-16(22-17-7-3-1-5-14(17)9-10-20(22)28-21)13-27-23(26)19-11-15-6-2-4-8-18(15)24-19/h1-12,24H,13H2
InChIKeyHVQUGCNYDVIMKM-UHFFFAOYSA-N
MW369.38 g/mol
LogP4.78
Rot. Bonds3

About (3-oxobenzo[f]chromen-1-yl)methyl 1H-indole-2-carboxylate

(3-oxobenzo[f]chromen-1-yl)methyl 1H-indole-2-carboxylate (PubChem CID 7722908) has the molecular formula C23H15NO4 and a molecular weight of 369.38 g/mol. Its IUPAC name is (3-oxobenzo[f]chromen-1-yl)methyl 1H-indole-2-carboxylate.

Molecular Properties

Compound Name(3-oxobenzo[f]chromen-1-yl)methyl 1H-indole-2-carboxylate
PubChem CID7722908
Molecular FormulaC23H15NO4
Molecular Weight369.38 g/mol
Exact Mass369.10
IUPAC Name(3-oxobenzo[f]chromen-1-yl)methyl 1H-indole-2-carboxylate
SMILESO=C(OCc1cc(=O)oc2ccc3ccccc3c12)c1cc2ccccc2[nH]1
InChIInChI=1S/C23H15NO4/c25-21-12-16(22-17-7-3-1-5-14(17)9-10-20(22)28-21)13-27-23(26)19-11-15-6-2-4-8-18(15)24-19/h1-12,24H,13H2
InChIKeyHVQUGCNYDVIMKM-UHFFFAOYSA-N
XLogP4.78
TPSA72.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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(3-oxobenzo[f]chromen-1-yl)methyl 2-chloro-5-nitrobenzoate
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methyl 4-[(3-oxobenzo[f]chromen-1-yl)methoxy]benzoate
CID 2495651

Frequently Asked Questions

What is the IUPAC name of (3-oxobenzo[f]chromen-1-yl)methyl 1H-indole-2-carboxylate?
The IUPAC name of (3-oxobenzo[f]chromen-1-yl)methyl 1H-indole-2-carboxylate (CID 7722908) is (3-oxobenzo[f]chromen-1-yl)methyl 1H-indole-2-carboxylate.
What is the SMILES notation for (3-oxobenzo[f]chromen-1-yl)methyl 1H-indole-2-carboxylate?
The canonical SMILES for (3-oxobenzo[f]chromen-1-yl)methyl 1H-indole-2-carboxylate is O=C(OCc1cc(=O)oc2ccc3ccccc3c12)c1cc2ccccc2[nH]1.
What is the InChIKey of (3-oxobenzo[f]chromen-1-yl)methyl 1H-indole-2-carboxylate?
The InChIKey is HVQUGCNYDVIMKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15NO4/c25-21-12-16(22-17-7-3-1-5-14(17)9-10-20(22)28-21)13-27-23(26)19-11-15-6-2-4-8-18(15)24-19/h1-12,24H,13H2.
What are the key properties of (3-oxobenzo[f]chromen-1-yl)methyl 1H-indole-2-carboxylate?
(3-oxobenzo[f]chromen-1-yl)methyl 1H-indole-2-carboxylate has a molecular weight of 369.38 g/mol, XLogP of 4.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxobenzo[f]chromen-1-yl)methyl 1H-indole-2-carboxylate is sourced from PubChem (CID 7722908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).