5-ethyl-3-formyl-2-methyl-1-propan-2-ylindole-7-carboxylic acid

C16H19NO3 — CID 83947294

IUPAC5-ethyl-3-formyl-2-methyl-1-propan-2-ylindole-7-carboxylic acid
SMILESCCc1cc(C(=O)O)c2c(c1)c(C=O)c(C)n2C(C)C
InChIInChI=1S/C16H19NO3/c1-5-11-6-12-14(8-18)10(4)17(9(2)3)15(12)13(7-11)16(19)20/h6-9H,5H2,1-4H3,(H,19,20)
InChIKeyIVNQVJNFBGDORG-UHFFFAOYSA-N
MW273.33 g/mol
LogP3.60
Rot. Bonds4

About 5-ethyl-3-formyl-2-methyl-1-propan-2-ylindole-7-carboxylic acid

5-ethyl-3-formyl-2-methyl-1-propan-2-ylindole-7-carboxylic acid (PubChem CID 83947294) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 5-ethyl-3-formyl-2-methyl-1-propan-2-ylindole-7-carboxylic acid.

Molecular Properties

Compound Name5-ethyl-3-formyl-2-methyl-1-propan-2-ylindole-7-carboxylic acid
PubChem CID83947294
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name5-ethyl-3-formyl-2-methyl-1-propan-2-ylindole-7-carboxylic acid
SMILESCCc1cc(C(=O)O)c2c(c1)c(C=O)c(C)n2C(C)C
InChIInChI=1S/C16H19NO3/c1-5-11-6-12-14(8-18)10(4)17(9(2)3)15(12)13(7-11)16(19)20/h6-9H,5H2,1-4H3,(H,19,20)
InChIKeyIVNQVJNFBGDORG-UHFFFAOYSA-N
XLogP3.60
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

1-ethyl-3-formyl-2,5-dimethylindole-7-carboxylic acid
CID 83947250
3-formyl-2,5-dimethyl-1-propylindole-7-carboxylic acid
CID 83947261
5-ethyl-3-(1-hydroxyethyl)-1-propan-2-ylindole-7-carboxylic acid
CID 83946162
5-ethyl-1-propan-2-yl-3-propylindole-7-carboxylic acid
CID 83946165
5-tert-butyl-3-ethyl-2-methyl-1-propan-2-ylindole-7-carboxylic acid
CID 83963734
5-ethyl-1,3-dimethylindole-7-carboxylic acid
CID 83946143
2-methyl-1,3,5-tri(propan-2-yl)indole-7-carboxylic acid
CID 83964639
6-ethyl-1-propan-2-ylindole-4-carboxylic acid
CID 123691818
6-bromo-3-formyl-2-methyl-1-propan-2-ylindole-4-carboxylic acid
CID 172862007
1-butyl-3-formyl-2-methyl-7-propan-2-ylindole-5-carboxylic acid
CID 83947184
3-butyl-5-ethyl-1-(2-hydroxyethyl)-2-methylindole-7-carboxylic acid
CID 83964499
1,3,5-triethylindole-7-carboxylic acid
CID 83946119

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-3-formyl-2-methyl-1-propan-2-ylindole-7-carboxylic acid?
The IUPAC name of 5-ethyl-3-formyl-2-methyl-1-propan-2-ylindole-7-carboxylic acid (CID 83947294) is 5-ethyl-3-formyl-2-methyl-1-propan-2-ylindole-7-carboxylic acid.
What is the SMILES notation for 5-ethyl-3-formyl-2-methyl-1-propan-2-ylindole-7-carboxylic acid?
The canonical SMILES for 5-ethyl-3-formyl-2-methyl-1-propan-2-ylindole-7-carboxylic acid is CCc1cc(C(=O)O)c2c(c1)c(C=O)c(C)n2C(C)C.
What is the InChIKey of 5-ethyl-3-formyl-2-methyl-1-propan-2-ylindole-7-carboxylic acid?
The InChIKey is IVNQVJNFBGDORG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-5-11-6-12-14(8-18)10(4)17(9(2)3)15(12)13(7-11)16(19)20/h6-9H,5H2,1-4H3,(H,19,20).
What are the key properties of 5-ethyl-3-formyl-2-methyl-1-propan-2-ylindole-7-carboxylic acid?
5-ethyl-3-formyl-2-methyl-1-propan-2-ylindole-7-carboxylic acid has a molecular weight of 273.33 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3-formyl-2-methyl-1-propan-2-ylindole-7-carboxylic acid is sourced from PubChem (CID 83947294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).