methyl 1-benzoyl-3-formylindole-5-carboxylate

C18H13NO4 — CID 141446667

IUPACmethyl 1-benzoyl-3-formylindole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)c(C=O)cn2C(=O)c1ccccc1
InChIInChI=1S/C18H13NO4/c1-23-18(22)13-7-8-16-15(9-13)14(11-20)10-19(16)17(21)12-5-3-2-4-6-12/h2-11H,1H3
InChIKeyUQIZXPKQUIRSLO-UHFFFAOYSA-N
MW307.31 g/mol
LogP2.93
Rot. Bonds3

About methyl 1-benzoyl-3-formylindole-5-carboxylate

methyl 1-benzoyl-3-formylindole-5-carboxylate (PubChem CID 141446667) has the molecular formula C18H13NO4 and a molecular weight of 307.31 g/mol. Its IUPAC name is methyl 1-benzoyl-3-formylindole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzoyl-3-formylindole-5-carboxylate
PubChem CID141446667
Molecular FormulaC18H13NO4
Molecular Weight307.31 g/mol
Exact Mass307.08
IUPAC Namemethyl 1-benzoyl-3-formylindole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)c(C=O)cn2C(=O)c1ccccc1
InChIInChI=1S/C18H13NO4/c1-23-18(22)13-7-8-16-15(9-13)14(11-20)10-19(16)17(21)12-5-3-2-4-6-12/h2-11H,1H3
InChIKeyUQIZXPKQUIRSLO-UHFFFAOYSA-N
XLogP2.93
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-benzoyl-5-fluoroindole-3-carbaldehyde
CID 155678237
methyl 3-formyl-1-propan-2-ylindole-5-carboxylate
CID 90356150
5-methoxy-1-(3-methylbenzoyl)indole-3-carbaldehyde
CID 71670304
1-(3,4-dichlorobenzoyl)indole-3-carbaldehyde
CID 91690489
methyl 9-phenylcarbazole-3-carboxylate
CID 164892004
1-(2-methylbenzoyl)indole-3-carbaldehyde
CID 82122132
methyl 1-(4-iodobenzoyl)indole-3-carboxylate
CID 1154177
methyl 1-(4-methoxybenzoyl)indole-3-carboxylate
CID 704184
methyl 1-(3,4-dimethoxybenzoyl)indole-3-carboxylate
CID 703705
[3-[(E)-(dimethylhydrazinylidene)methyl]indol-1-yl]-phenylmethanone
CID 14613421
methyl 4-formyl-3-iodobenzoate
CID 131403378
2-[1-(4-methoxybenzoyl)indol-3-yl]furan-3-carbaldehyde
CID 141107005

Frequently Asked Questions

What is the IUPAC name of methyl 1-benzoyl-3-formylindole-5-carboxylate?
The IUPAC name of methyl 1-benzoyl-3-formylindole-5-carboxylate (CID 141446667) is methyl 1-benzoyl-3-formylindole-5-carboxylate.
What is the SMILES notation for methyl 1-benzoyl-3-formylindole-5-carboxylate?
The canonical SMILES for methyl 1-benzoyl-3-formylindole-5-carboxylate is COC(=O)c1ccc2c(c1)c(C=O)cn2C(=O)c1ccccc1.
What is the InChIKey of methyl 1-benzoyl-3-formylindole-5-carboxylate?
The InChIKey is UQIZXPKQUIRSLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO4/c1-23-18(22)13-7-8-16-15(9-13)14(11-20)10-19(16)17(21)12-5-3-2-4-6-12/h2-11H,1H3.
What are the key properties of methyl 1-benzoyl-3-formylindole-5-carboxylate?
methyl 1-benzoyl-3-formylindole-5-carboxylate has a molecular weight of 307.31 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-benzoyl-3-formylindole-5-carboxylate is sourced from PubChem (CID 141446667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).