1-butyl-3-formyl-2-methylindole-5-carboxylic acid

C15H17NO3 — CID 83947383

IUPAC1-butyl-3-formyl-2-methylindole-5-carboxylic acid
SMILESCCCCn1c(C)c(C=O)c2cc(C(=O)O)ccc21
InChIInChI=1S/C15H17NO3/c1-3-4-7-16-10(2)13(9-17)12-8-11(15(18)19)5-6-14(12)16/h5-6,8-9H,3-4,7H2,1-2H3,(H,18,19)
InChIKeyMGGHONAVVLMYCB-UHFFFAOYSA-N
MW259.31 g/mol
LogP3.26
Rot. Bonds5

About 1-butyl-3-formyl-2-methylindole-5-carboxylic acid

1-butyl-3-formyl-2-methylindole-5-carboxylic acid (PubChem CID 83947383) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is 1-butyl-3-formyl-2-methylindole-5-carboxylic acid.

Molecular Properties

Compound Name1-butyl-3-formyl-2-methylindole-5-carboxylic acid
PubChem CID83947383
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name1-butyl-3-formyl-2-methylindole-5-carboxylic acid
SMILESCCCCn1c(C)c(C=O)c2cc(C(=O)O)ccc21
InChIInChI=1S/C15H17NO3/c1-3-4-7-16-10(2)13(9-17)12-8-11(15(18)19)5-6-14(12)16/h5-6,8-9H,3-4,7H2,1-2H3,(H,18,19)
InChIKeyMGGHONAVVLMYCB-UHFFFAOYSA-N
XLogP3.26
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 53.26
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

1,3-dibutyl-2-methylindole-5-carboxylic acid
CID 83944299
1-butyl-2-methyl-3-propan-2-ylindole-5-carboxylic acid
CID 83944298
1-butyl-3-formyl-2-methyl-7-propan-2-ylindole-5-carboxylic acid
CID 83947184
1-(3-aminopropyl)-2-methyl-3-propylindole-5-carboxylic acid
CID 83944551
9-[6-(3,6-dicarboxycarbazol-9-yl)hexyl]carbazole-3,6-dicarboxylic acid
CID 53342508
3-formyl-2,7-dimethyl-1-propylindole-5-carboxylic acid
CID 83947234
1-(5-hydroxypentyl)-2,3-dimethylindole-5-carboxylic acid
CID 62229225
9-butyl-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid
CID 83946769
1-(2-hydroxyethyl)-3-(3-hydroxypropyl)-2-methylindole-5-carboxylic acid
CID 83944682
1-butyl-3-methylindole-5-carboxylic acid
CID 83946820
1-(3-hydroxypropyl)-2-methyl-3-propan-2-ylindole-5-carboxylic acid
CID 83944307
1-ethyl-2,3-dimethylindole-5-carboxylic acid
CID 608826

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-formyl-2-methylindole-5-carboxylic acid?
The IUPAC name of 1-butyl-3-formyl-2-methylindole-5-carboxylic acid (CID 83947383) is 1-butyl-3-formyl-2-methylindole-5-carboxylic acid.
What is the SMILES notation for 1-butyl-3-formyl-2-methylindole-5-carboxylic acid?
The canonical SMILES for 1-butyl-3-formyl-2-methylindole-5-carboxylic acid is CCCCn1c(C)c(C=O)c2cc(C(=O)O)ccc21.
What is the InChIKey of 1-butyl-3-formyl-2-methylindole-5-carboxylic acid?
The InChIKey is MGGHONAVVLMYCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-3-4-7-16-10(2)13(9-17)12-8-11(15(18)19)5-6-14(12)16/h5-6,8-9H,3-4,7H2,1-2H3,(H,18,19).
What are the key properties of 1-butyl-3-formyl-2-methylindole-5-carboxylic acid?
1-butyl-3-formyl-2-methylindole-5-carboxylic acid has a molecular weight of 259.31 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-formyl-2-methylindole-5-carboxylic acid is sourced from PubChem (CID 83947383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).