6-iodo-1-propan-2-ylindole-4-carboxylic acid

C12H12INO2 — CID 67469165

IUPAC6-iodo-1-propan-2-ylindole-4-carboxylic acid
SMILESCC(C)n1ccc2c(C(=O)O)cc(I)cc21
InChIInChI=1S/C12H12INO2/c1-7(2)14-4-3-9-10(12(15)16)5-8(13)6-11(9)14/h3-7H,1-2H3,(H,15,16)
InChIKeyWPSUHMSIRQNSEI-UHFFFAOYSA-N
MW329.14 g/mol
LogP3.53
Rot. Bonds2

About 6-iodo-1-propan-2-ylindole-4-carboxylic acid

6-iodo-1-propan-2-ylindole-4-carboxylic acid (PubChem CID 67469165) has the molecular formula C12H12INO2 and a molecular weight of 329.14 g/mol. Its IUPAC name is 6-iodo-1-propan-2-ylindole-4-carboxylic acid.

Molecular Properties

Compound Name6-iodo-1-propan-2-ylindole-4-carboxylic acid
PubChem CID67469165
Molecular FormulaC12H12INO2
Molecular Weight329.14 g/mol
Exact Mass328.99
IUPAC Name6-iodo-1-propan-2-ylindole-4-carboxylic acid
SMILESCC(C)n1ccc2c(C(=O)O)cc(I)cc21
InChIInChI=1S/C12H12INO2/c1-7(2)14-4-3-9-10(12(15)16)5-8(13)6-11(9)14/h3-7H,1-2H3,(H,15,16)
InChIKeyWPSUHMSIRQNSEI-UHFFFAOYSA-N
XLogP3.53
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.14
LogP ≤ 53.53
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

6-ethyl-1-propan-2-ylindole-4-carboxylic acid
CID 123691818
sodium;6-bromo-1-propan-2-ylindole-4-carboxylic acid;methyl 6-bromo-1-propan-2-ylindole-4-carboxylate;hydroxide
CID 160554460
5-iodo-1-propan-2-ylindole
CID 135396038
6-bromo-3-chloro-1-propan-2-ylindole-4-carboxylic acid;methyl 6-bromo-1-propan-2-ylindole-4-carboxylate
CID 158405080
6-methylsulfonyl-1-propan-2-ylindole-3-carboxylic acid
CID 22497218
7-methoxy-1-propan-2-ylindole-4-carboxylic acid
CID 67468682
3-ethoxy-5-iodo-2-propan-2-yloxybenzoic acid
CID 100583810
2-cyclopropyl-1-propan-2-ylpyrrole-3-carboxylic acid
CID 84755948
1-propan-2-ylindole-4-carboximidamide
CID 29038159
2-methyl-N-(1-propan-2-ylindol-4-yl)propanamide
CID 71706625
4-oxo-1-propan-2-yl-7-propan-2-yloxyquinoline-3-carboxylic acid
CID 82250463
4-bromo-6-methyl-1-propan-2-ylindole
CID 71274234

Frequently Asked Questions

What is the IUPAC name of 6-iodo-1-propan-2-ylindole-4-carboxylic acid?
The IUPAC name of 6-iodo-1-propan-2-ylindole-4-carboxylic acid (CID 67469165) is 6-iodo-1-propan-2-ylindole-4-carboxylic acid.
What is the SMILES notation for 6-iodo-1-propan-2-ylindole-4-carboxylic acid?
The canonical SMILES for 6-iodo-1-propan-2-ylindole-4-carboxylic acid is CC(C)n1ccc2c(C(=O)O)cc(I)cc21.
What is the InChIKey of 6-iodo-1-propan-2-ylindole-4-carboxylic acid?
The InChIKey is WPSUHMSIRQNSEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12INO2/c1-7(2)14-4-3-9-10(12(15)16)5-8(13)6-11(9)14/h3-7H,1-2H3,(H,15,16).
What are the key properties of 6-iodo-1-propan-2-ylindole-4-carboxylic acid?
6-iodo-1-propan-2-ylindole-4-carboxylic acid has a molecular weight of 329.14 g/mol, XLogP of 3.53, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodo-1-propan-2-ylindole-4-carboxylic acid is sourced from PubChem (CID 67469165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).