(2S)-1-(3-iodobenzoyl)-2,3-dihydroindole-2-carboxylic acid

C16H12INO3 — CID 28978868

IUPAC(2S)-1-(3-iodobenzoyl)-2,3-dihydroindole-2-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2ccccc2N1C(=O)c1cccc(I)c1
InChIInChI=1S/C16H12INO3/c17-12-6-3-5-11(8-12)15(19)18-13-7-2-1-4-10(13)9-14(18)16(20)21/h1-8,14H,9H2,(H,20,21)/t14-/m0/s1
InChIKeyQCLRZEVLDWGBAR-AWEZNQCLSA-N
MW393.18 g/mol
LogP2.95
Rot. Bonds2

About (2S)-1-(3-iodobenzoyl)-2,3-dihydroindole-2-carboxylic acid

(2S)-1-(3-iodobenzoyl)-2,3-dihydroindole-2-carboxylic acid (PubChem CID 28978868) has the molecular formula C16H12INO3 and a molecular weight of 393.18 g/mol. Its IUPAC name is (2S)-1-(3-iodobenzoyl)-2,3-dihydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(3-iodobenzoyl)-2,3-dihydroindole-2-carboxylic acid
PubChem CID28978868
Molecular FormulaC16H12INO3
Molecular Weight393.18 g/mol
Exact Mass392.99
IUPAC Name(2S)-1-(3-iodobenzoyl)-2,3-dihydroindole-2-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2ccccc2N1C(=O)c1cccc(I)c1
InChIInChI=1S/C16H12INO3/c17-12-6-3-5-11(8-12)15(19)18-13-7-2-1-4-10(13)9-14(18)16(20)21/h1-8,14H,9H2,(H,20,21)/t14-/m0/s1
InChIKeyQCLRZEVLDWGBAR-AWEZNQCLSA-N
XLogP2.95
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.18
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3-iodophenyl)-(2-methyl-2,3-dihydroindol-1-yl)methanone
CID 2943863
1-(3,4-dimethylbenzoyl)-2,3-dihydroindole-2-carboxylic acid
CID 43825951
1-(2-iodobenzoyl)-2,3-dihydroindole-2-carboxylic acid
CID 43196844
1-(3-fluoro-4-methylbenzoyl)-2,3-dihydroindole-2-carboxylic acid
CID 43825942
1-(3,4-dimethoxybenzoyl)-2,3-dihydroindole-2-carboxylic acid
CID 118856568
1-(furan-3-carbonyl)-2,3-dihydroindole-2-carboxylic acid
CID 43196856
1-(5-methylfuran-3-carbonyl)-2,3-dihydroindole-2-carboxylic acid
CID 114818785
(2S)-1-(3-methylbenzoyl)-2,3-dihydroindole-2-carboxamide
CID 41428724
1-acetyl-2,3-dihydroindole-2-carboxylic acid
CID 10058771
(2S)-1-(6-chloropyridine-3-carbonyl)-2,3-dihydroindole-2-carboxylic acid
CID 61144897
1-(1,2,5-thiadiazole-3-carbonyl)-2,3-dihydroindole-2-carboxylic acid
CID 112728200
(2S)-1-(2-chloroacetyl)-2,3-dihydroindole-2-carboxylic acid
CID 70127349

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3-iodobenzoyl)-2,3-dihydroindole-2-carboxylic acid?
The IUPAC name of (2S)-1-(3-iodobenzoyl)-2,3-dihydroindole-2-carboxylic acid (CID 28978868) is (2S)-1-(3-iodobenzoyl)-2,3-dihydroindole-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(3-iodobenzoyl)-2,3-dihydroindole-2-carboxylic acid?
The canonical SMILES for (2S)-1-(3-iodobenzoyl)-2,3-dihydroindole-2-carboxylic acid is O=C(O)[C@@H]1Cc2ccccc2N1C(=O)c1cccc(I)c1.
What is the InChIKey of (2S)-1-(3-iodobenzoyl)-2,3-dihydroindole-2-carboxylic acid?
The InChIKey is QCLRZEVLDWGBAR-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H12INO3/c17-12-6-3-5-11(8-12)15(19)18-13-7-2-1-4-10(13)9-14(18)16(20)21/h1-8,14H,9H2,(H,20,21)/t14-/m0/s1.
What are the key properties of (2S)-1-(3-iodobenzoyl)-2,3-dihydroindole-2-carboxylic acid?
(2S)-1-(3-iodobenzoyl)-2,3-dihydroindole-2-carboxylic acid has a molecular weight of 393.18 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3-iodobenzoyl)-2,3-dihydroindole-2-carboxylic acid is sourced from PubChem (CID 28978868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).