[2-(1H-indol-3-yl)-2-oxoethyl] 2-iodobenzoate

C17H12INO3 — CID 2689629

IUPAC[2-(1H-indol-3-yl)-2-oxoethyl] 2-iodobenzoate
SMILESO=C(OCC(=O)c1c[nH]c2ccccc12)c1ccccc1I
InChIInChI=1S/C17H12INO3/c18-14-7-3-1-6-12(14)17(21)22-10-16(20)13-9-19-15-8-4-2-5-11(13)15/h1-9,19H,10H2
InChIKeySNKNRYCNZVWLPK-UHFFFAOYSA-N
MW405.19 g/mol
LogP3.81
Rot. Bonds4

About [2-(1H-indol-3-yl)-2-oxoethyl] 2-iodobenzoate

[2-(1H-indol-3-yl)-2-oxoethyl] 2-iodobenzoate (PubChem CID 2689629) has the molecular formula C17H12INO3 and a molecular weight of 405.19 g/mol. Its IUPAC name is [2-(1H-indol-3-yl)-2-oxoethyl] 2-iodobenzoate.

Molecular Properties

Compound Name[2-(1H-indol-3-yl)-2-oxoethyl] 2-iodobenzoate
PubChem CID2689629
Molecular FormulaC17H12INO3
Molecular Weight405.19 g/mol
Exact Mass404.99
IUPAC Name[2-(1H-indol-3-yl)-2-oxoethyl] 2-iodobenzoate
SMILESO=C(OCC(=O)c1c[nH]c2ccccc12)c1ccccc1I
InChIInChI=1S/C17H12INO3/c18-14-7-3-1-6-12(14)17(21)22-10-16(20)13-9-19-15-8-4-2-5-11(13)15/h1-9,19H,10H2
InChIKeySNKNRYCNZVWLPK-UHFFFAOYSA-N
XLogP3.81
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.19
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(1H-indol-3-yl)-2-oxoethyl] 2-phenoxybenzoate
CID 3384233
[2-(1H-indol-3-yl)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 3255141
[2-(1H-indol-3-yl)-2-oxoethyl] 2,6-difluorobenzoate
CID 2689663
[2-(1H-indol-3-yl)-2-oxoethyl] 3,5-difluorobenzoate
CID 4030553
[2-(1H-indol-3-yl)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 2453233
[2-(1H-indol-3-yl)-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 2689726
[2-(1H-indol-3-yl)-2-oxoethyl] butanoate
CID 4687931
[2-(1H-indol-3-yl)-2-oxoethyl] 2-methoxyacetate
CID 7775914
[2-(1H-indol-3-yl)-2-oxoethyl] pyrazine-2-carboxylate
CID 2689640
[2-(1H-indol-3-yl)-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 2453041
[2-(1H-indol-3-yl)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 17476685
[2-(1H-indol-3-yl)-2-oxoethyl] 3-methylbut-2-enoate
CID 5137843

Frequently Asked Questions

What is the IUPAC name of [2-(1H-indol-3-yl)-2-oxoethyl] 2-iodobenzoate?
The IUPAC name of [2-(1H-indol-3-yl)-2-oxoethyl] 2-iodobenzoate (CID 2689629) is [2-(1H-indol-3-yl)-2-oxoethyl] 2-iodobenzoate.
What is the SMILES notation for [2-(1H-indol-3-yl)-2-oxoethyl] 2-iodobenzoate?
The canonical SMILES for [2-(1H-indol-3-yl)-2-oxoethyl] 2-iodobenzoate is O=C(OCC(=O)c1c[nH]c2ccccc12)c1ccccc1I.
What is the InChIKey of [2-(1H-indol-3-yl)-2-oxoethyl] 2-iodobenzoate?
The InChIKey is SNKNRYCNZVWLPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12INO3/c18-14-7-3-1-6-12(14)17(21)22-10-16(20)13-9-19-15-8-4-2-5-11(13)15/h1-9,19H,10H2.
What are the key properties of [2-(1H-indol-3-yl)-2-oxoethyl] 2-iodobenzoate?
[2-(1H-indol-3-yl)-2-oxoethyl] 2-iodobenzoate has a molecular weight of 405.19 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1H-indol-3-yl)-2-oxoethyl] 2-iodobenzoate is sourced from PubChem (CID 2689629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).