6-bromo-3-formyl-2-methyl-1-propan-2-ylindole-4-carboxylic acid

C14H14BrNO3 — CID 172862007

IUPAC6-bromo-3-formyl-2-methyl-1-propan-2-ylindole-4-carboxylic acid
SMILESCc1c(C=O)c2c(C(=O)O)cc(Br)cc2n1C(C)C
InChIInChI=1S/C14H14BrNO3/c1-7(2)16-8(3)11(6-17)13-10(14(18)19)4-9(15)5-12(13)16/h4-7H,1-3H3,(H,18,19)
InChIKeyZMAPEFPVGSDRST-UHFFFAOYSA-N
MW324.17 g/mol
LogP3.80
Rot. Bonds3

About 6-bromo-3-formyl-2-methyl-1-propan-2-ylindole-4-carboxylic acid

6-bromo-3-formyl-2-methyl-1-propan-2-ylindole-4-carboxylic acid (PubChem CID 172862007) has the molecular formula C14H14BrNO3 and a molecular weight of 324.17 g/mol. Its IUPAC name is 6-bromo-3-formyl-2-methyl-1-propan-2-ylindole-4-carboxylic acid.

Molecular Properties

Compound Name6-bromo-3-formyl-2-methyl-1-propan-2-ylindole-4-carboxylic acid
PubChem CID172862007
Molecular FormulaC14H14BrNO3
Molecular Weight324.17 g/mol
Exact Mass323.02
IUPAC Name6-bromo-3-formyl-2-methyl-1-propan-2-ylindole-4-carboxylic acid
SMILESCc1c(C=O)c2c(C(=O)O)cc(Br)cc2n1C(C)C
InChIInChI=1S/C14H14BrNO3/c1-7(2)16-8(3)11(6-17)13-10(14(18)19)4-9(15)5-12(13)16/h4-7H,1-3H3,(H,18,19)
InChIKeyZMAPEFPVGSDRST-UHFFFAOYSA-N
XLogP3.80
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.17
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-ethyl-3-formyl-2-methyl-1-propan-2-ylindole-7-carboxylic acid
CID 83947294
sodium;6-bromo-1-propan-2-ylindole-4-carboxylic acid;methyl 6-bromo-1-propan-2-ylindole-4-carboxylate;hydroxide
CID 160554460
6-bromo-3-chloro-1-propan-2-ylindole-4-carboxylic acid;methyl 6-bromo-1-propan-2-ylindole-4-carboxylate
CID 158405080
6-bromo-2-methyl-1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carboxylic acid
CID 90177565
methyl 6-bromo-3-methyl-1-propan-2-ylindole-4-carboxylate;3-methyl-1-propan-2-yl-6-propylindole-4-carboxylic acid
CID 158135965
2,5-dibromo-3-methylbenzoic acid
CID 11850381
2,5-dibromobenzene-1,3-dicarboxylic acid
CID 22572011
5-formyl-9-propan-2-ylcarbazole-2-carboxylic acid
CID 86259643
2-chloro-5-methyl-1-propan-2-ylpyrrole-3-carboxylic acid
CID 178190492
6-bromo-1-methylbenzotriazole-4-carboxylic acid
CID 135368087
2-acetyl-4-bromo-6-iodobenzaldehyde
CID 171008751
5-bromo-2-iodo-3-methylbenzoic acid
CID 51000141

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-formyl-2-methyl-1-propan-2-ylindole-4-carboxylic acid?
The IUPAC name of 6-bromo-3-formyl-2-methyl-1-propan-2-ylindole-4-carboxylic acid (CID 172862007) is 6-bromo-3-formyl-2-methyl-1-propan-2-ylindole-4-carboxylic acid.
What is the SMILES notation for 6-bromo-3-formyl-2-methyl-1-propan-2-ylindole-4-carboxylic acid?
The canonical SMILES for 6-bromo-3-formyl-2-methyl-1-propan-2-ylindole-4-carboxylic acid is Cc1c(C=O)c2c(C(=O)O)cc(Br)cc2n1C(C)C.
What is the InChIKey of 6-bromo-3-formyl-2-methyl-1-propan-2-ylindole-4-carboxylic acid?
The InChIKey is ZMAPEFPVGSDRST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO3/c1-7(2)16-8(3)11(6-17)13-10(14(18)19)4-9(15)5-12(13)16/h4-7H,1-3H3,(H,18,19).
What are the key properties of 6-bromo-3-formyl-2-methyl-1-propan-2-ylindole-4-carboxylic acid?
6-bromo-3-formyl-2-methyl-1-propan-2-ylindole-4-carboxylic acid has a molecular weight of 324.17 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-formyl-2-methyl-1-propan-2-ylindole-4-carboxylic acid is sourced from PubChem (CID 172862007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).