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

C17H12INO3 — CID 1154177

IUPACmethyl 1-(4-iodobenzoyl)indole-3-carboxylate
SMILESCOC(=O)c1cn(C(=O)c2ccc(I)cc2)c2ccccc12
InChIInChI=1S/C17H12INO3/c1-22-17(21)14-10-19(15-5-3-2-4-13(14)15)16(20)11-6-8-12(18)9-7-11/h2-10H,1H3
InChIKeyWYKHIYGYPBAXMQ-UHFFFAOYSA-N
MW405.19 g/mol
LogP3.72
Rot. Bonds2

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

methyl 1-(4-iodobenzoyl)indole-3-carboxylate (PubChem CID 1154177) has the molecular formula C17H12INO3 and a molecular weight of 405.19 g/mol. Its IUPAC name is methyl 1-(4-iodobenzoyl)indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-iodobenzoyl)indole-3-carboxylate
PubChem CID1154177
Molecular FormulaC17H12INO3
Molecular Weight405.19 g/mol
Exact Mass404.99
IUPAC Namemethyl 1-(4-iodobenzoyl)indole-3-carboxylate
SMILESCOC(=O)c1cn(C(=O)c2ccc(I)cc2)c2ccccc12
InChIInChI=1S/C17H12INO3/c1-22-17(21)14-10-19(15-5-3-2-4-13(14)15)16(20)11-6-8-12(18)9-7-11/h2-10H,1H3
InChIKeyWYKHIYGYPBAXMQ-UHFFFAOYSA-N
XLogP3.72
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.19
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-(4-methoxybenzoyl)indole-3-carboxylate
CID 704184
methyl 1-(3,4-dimethoxybenzoyl)indole-3-carboxylate
CID 703705
methyl 1-(2,4-dimethylbenzoyl)indole-3-carboxylate
CID 925279
methyl 1-(3-propan-2-yloxybenzoyl)indole-3-carboxylate
CID 8779097
methyl 1-(2-methylsulfanylbenzoyl)indole-3-carboxylate
CID 8795582
methyl 1-[(E)-1-bromo-2-iodo-2-phenylethenyl]indole-3-carboxylate
CID 102359655
methyl 1-(furan-2-carbonyl)indole-3-carboxylate
CID 703721
methyl 1-(4-oxopentanoyl)indole-3-carboxylate
CID 46243075
methyl 1-(3-bromofuran-2-carbonyl)indole-3-carboxylate
CID 43917217
methyl 1-(5-chloro-2-methoxybenzoyl)indole-3-carboxylate
CID 7376054
methyl 1-(2-phenoxyacetyl)indole-3-carboxylate
CID 4039555
1-(4-chlorobenzoyl)indole-3-carboxamide
CID 91690434

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-iodobenzoyl)indole-3-carboxylate?
The IUPAC name of methyl 1-(4-iodobenzoyl)indole-3-carboxylate (CID 1154177) is methyl 1-(4-iodobenzoyl)indole-3-carboxylate.
What is the SMILES notation for methyl 1-(4-iodobenzoyl)indole-3-carboxylate?
The canonical SMILES for methyl 1-(4-iodobenzoyl)indole-3-carboxylate is COC(=O)c1cn(C(=O)c2ccc(I)cc2)c2ccccc12.
What is the InChIKey of methyl 1-(4-iodobenzoyl)indole-3-carboxylate?
The InChIKey is WYKHIYGYPBAXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12INO3/c1-22-17(21)14-10-19(15-5-3-2-4-13(14)15)16(20)11-6-8-12(18)9-7-11/h2-10H,1H3.
What are the key properties of methyl 1-(4-iodobenzoyl)indole-3-carboxylate?
methyl 1-(4-iodobenzoyl)indole-3-carboxylate has a molecular weight of 405.19 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-iodobenzoyl)indole-3-carboxylate is sourced from PubChem (CID 1154177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).