methyl 1-(4-ethoxybenzoyl)indole-3-carboxylate

C19H17NO4 — CID 891308

IUPACmethyl 1-(4-ethoxybenzoyl)indole-3-carboxylate
SMILESCCOc1ccc(C(=O)n2cc(C(=O)OC)c3ccccc32)cc1
InChIInChI=1S/C19H17NO4/c1-3-24-14-10-8-13(9-11-14)18(21)20-12-16(19(22)23-2)15-6-4-5-7-17(15)20/h4-12H,3H2,1-2H3
InChIKeyDZQMLOPGRLIZRM-UHFFFAOYSA-N
MW323.35 g/mol
LogP3.52
Rot. Bonds4

About methyl 1-(4-ethoxybenzoyl)indole-3-carboxylate

methyl 1-(4-ethoxybenzoyl)indole-3-carboxylate (PubChem CID 891308) has the molecular formula C19H17NO4 and a molecular weight of 323.35 g/mol. Its IUPAC name is methyl 1-(4-ethoxybenzoyl)indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-ethoxybenzoyl)indole-3-carboxylate
PubChem CID891308
Molecular FormulaC19H17NO4
Molecular Weight323.35 g/mol
Exact Mass323.12
IUPAC Namemethyl 1-(4-ethoxybenzoyl)indole-3-carboxylate
SMILESCCOc1ccc(C(=O)n2cc(C(=O)OC)c3ccccc32)cc1
InChIInChI=1S/C19H17NO4/c1-3-24-14-10-8-13(9-11-14)18(21)20-12-16(19(22)23-2)15-6-4-5-7-17(15)20/h4-12H,3H2,1-2H3
InChIKeyDZQMLOPGRLIZRM-UHFFFAOYSA-N
XLogP3.52
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-ethoxybenzoyl)indole-3-carboxylate?
The IUPAC name of methyl 1-(4-ethoxybenzoyl)indole-3-carboxylate (CID 891308) is methyl 1-(4-ethoxybenzoyl)indole-3-carboxylate.
What is the SMILES notation for methyl 1-(4-ethoxybenzoyl)indole-3-carboxylate?
The canonical SMILES for methyl 1-(4-ethoxybenzoyl)indole-3-carboxylate is CCOc1ccc(C(=O)n2cc(C(=O)OC)c3ccccc32)cc1.
What is the InChIKey of methyl 1-(4-ethoxybenzoyl)indole-3-carboxylate?
The InChIKey is DZQMLOPGRLIZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4/c1-3-24-14-10-8-13(9-11-14)18(21)20-12-16(19(22)23-2)15-6-4-5-7-17(15)20/h4-12H,3H2,1-2H3.
What are the key properties of methyl 1-(4-ethoxybenzoyl)indole-3-carboxylate?
methyl 1-(4-ethoxybenzoyl)indole-3-carboxylate has a molecular weight of 323.35 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-ethoxybenzoyl)indole-3-carboxylate is sourced from PubChem (CID 891308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).