3-formyl-1,5-dimethylindole-6-carboxylic acid

C12H11NO3 — CID 83946997

IUPAC3-formyl-1,5-dimethylindole-6-carboxylic acid
SMILESCc1cc2c(C=O)cn(C)c2cc1C(=O)O
InChIInChI=1S/C12H11NO3/c1-7-3-10-8(6-14)5-13(2)11(10)4-9(7)12(15)16/h3-6H,1-2H3,(H,15,16)
InChIKeyPOVBACVGYMOPRC-UHFFFAOYSA-N
MW217.22 g/mol
LogP2.00
Rot. Bonds2

About 3-formyl-1,5-dimethylindole-6-carboxylic acid

3-formyl-1,5-dimethylindole-6-carboxylic acid (PubChem CID 83946997) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is 3-formyl-1,5-dimethylindole-6-carboxylic acid.

Molecular Properties

Compound Name3-formyl-1,5-dimethylindole-6-carboxylic acid
PubChem CID83946997
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Name3-formyl-1,5-dimethylindole-6-carboxylic acid
SMILESCc1cc2c(C=O)cn(C)c2cc1C(=O)O
InChIInChI=1S/C12H11NO3/c1-7-3-10-8(6-14)5-13(2)11(10)4-9(7)12(15)16/h3-6H,1-2H3,(H,15,16)
InChIKeyPOVBACVGYMOPRC-UHFFFAOYSA-N
XLogP2.00
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 52.00
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

3-formyl-1-(3-hydroxypropyl)-5-methylindole-6-carboxylic acid
CID 83947017
3-formyl-5-methyl-1-propylindole-6-carboxylic acid
CID 83947002
1,5-dimethylindole-3-carbaldehyde
CID 1419073
1,6-dimethyl-3-propylindole-5-carboxylic acid
CID 83963400
1,5-dimethyl-3-(2-piperazin-1-ylethyl)indole-6-carboxylic acid
CID 83946995
3-acetyl-1-(3-hydroxypropyl)-5-methylindole-6-carboxylic acid
CID 83947015
2-[(3-formyl-1-methylindol-5-yl)-methylamino]acetic acid
CID 83972249
3-formyl-5-methyl-1-propylindole-7-carboxylic acid
CID 83947946
2-aminoacetic acid;1-methylindole-3-carbaldehyde
CID 23295599
1-methyl-5-trimethylsilylindole-3-carbaldehyde
CID 165354862
1-methyl-5-(3,4,5-trimethoxybenzoyl)indole-3-carbaldehyde
CID 71606868
5-methyl-3H-dioxolo[3,4-f]indole-7-carbaldehyde
CID 22605352

Frequently Asked Questions

What is the IUPAC name of 3-formyl-1,5-dimethylindole-6-carboxylic acid?
The IUPAC name of 3-formyl-1,5-dimethylindole-6-carboxylic acid (CID 83946997) is 3-formyl-1,5-dimethylindole-6-carboxylic acid.
What is the SMILES notation for 3-formyl-1,5-dimethylindole-6-carboxylic acid?
The canonical SMILES for 3-formyl-1,5-dimethylindole-6-carboxylic acid is Cc1cc2c(C=O)cn(C)c2cc1C(=O)O.
What is the InChIKey of 3-formyl-1,5-dimethylindole-6-carboxylic acid?
The InChIKey is POVBACVGYMOPRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3/c1-7-3-10-8(6-14)5-13(2)11(10)4-9(7)12(15)16/h3-6H,1-2H3,(H,15,16).
What are the key properties of 3-formyl-1,5-dimethylindole-6-carboxylic acid?
3-formyl-1,5-dimethylindole-6-carboxylic acid has a molecular weight of 217.22 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-formyl-1,5-dimethylindole-6-carboxylic acid is sourced from PubChem (CID 83946997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).