[2-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl] 2-iodobenzoate

C18H16INO3 — CID 95795315

IUPAC[2-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl] 2-iodobenzoate
SMILESO=C(COC(=O)c1ccccc1I)N[C@@H]1CCc2ccccc21
InChIInChI=1S/C18H16INO3/c19-15-8-4-3-7-14(15)18(22)23-11-17(21)20-16-10-9-12-5-1-2-6-13(12)16/h1-8,16H,9-11H2,(H,20,21)/t16-/m1/s1
InChIKeyRYURYEXXYADJLU-MRXNPFEDSA-N
MW421.23 g/mol
LogP3.25
Rot. Bonds4

About [2-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl] 2-iodobenzoate

[2-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl] 2-iodobenzoate (PubChem CID 95795315) has the molecular formula C18H16INO3 and a molecular weight of 421.23 g/mol. Its IUPAC name is [2-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl] 2-iodobenzoate.

Molecular Properties

Compound Name[2-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl] 2-iodobenzoate
PubChem CID95795315
Molecular FormulaC18H16INO3
Molecular Weight421.23 g/mol
Exact Mass421.02
IUPAC Name[2-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl] 2-iodobenzoate
SMILESO=C(COC(=O)c1ccccc1I)N[C@@H]1CCc2ccccc21
InChIInChI=1S/C18H16INO3/c19-15-8-4-3-7-14(15)18(22)23-11-17(21)20-16-10-9-12-5-1-2-6-13(12)16/h1-8,16H,9-11H2,(H,20,21)/t16-/m1/s1
InChIKeyRYURYEXXYADJLU-MRXNPFEDSA-N
XLogP3.25
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.23
LogP ≤ 53.25
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-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 95795756
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-hydroxybenzoate
CID 2365675
N-[(1R)-2,3-dihydro-1H-inden-1-yl]-2-methoxyacetamide
CID 24895519
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-(2-hydroxyethylamino)benzoate
CID 51454589
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-hydroxy-3-methylbenzoate
CID 2578012
[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl] 2-phenoxyacetate
CID 95795799
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3-hydroxynaphthalene-2-carboxylate
CID 7891387
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-aminobenzoate
CID 7780986
[2-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl] 2-(2-chlorophenyl)acetate
CID 95795793
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-chloro-1H-pyrrole-2-carboxylate
CID 18122882
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 5-chloro-2-hydroxybenzoate
CID 23735052
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2,6-difluorobenzoate
CID 6599915

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl] 2-iodobenzoate?
The IUPAC name of [2-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl] 2-iodobenzoate (CID 95795315) is [2-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl] 2-iodobenzoate.
What is the SMILES notation for [2-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl] 2-iodobenzoate?
The canonical SMILES for [2-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl] 2-iodobenzoate is O=C(COC(=O)c1ccccc1I)N[C@@H]1CCc2ccccc21.
What is the InChIKey of [2-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl] 2-iodobenzoate?
The InChIKey is RYURYEXXYADJLU-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H16INO3/c19-15-8-4-3-7-14(15)18(22)23-11-17(21)20-16-10-9-12-5-1-2-6-13(12)16/h1-8,16H,9-11H2,(H,20,21)/t16-/m1/s1.
What are the key properties of [2-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl] 2-iodobenzoate?
[2-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl] 2-iodobenzoate has a molecular weight of 421.23 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl] 2-iodobenzoate is sourced from PubChem (CID 95795315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).