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

C18H23NO3 — CID 83947184

IUPAC1-butyl-3-formyl-2-methyl-7-propan-2-ylindole-5-carboxylic acid
SMILESCCCCn1c(C)c(C=O)c2cc(C(=O)O)cc(C(C)C)c21
InChIInChI=1S/C18H23NO3/c1-5-6-7-19-12(4)16(10-20)15-9-13(18(21)22)8-14(11(2)3)17(15)19/h8-11H,5-7H2,1-4H3,(H,21,22)
InChIKeyJBCXAQAWTMPDNJ-UHFFFAOYSA-N
MW301.39 g/mol
LogP4.38
Rot. Bonds6

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

1-butyl-3-formyl-2-methyl-7-propan-2-ylindole-5-carboxylic acid (PubChem CID 83947184) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is 1-butyl-3-formyl-2-methyl-7-propan-2-ylindole-5-carboxylic acid.

Molecular Properties

Compound Name1-butyl-3-formyl-2-methyl-7-propan-2-ylindole-5-carboxylic acid
PubChem CID83947184
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name1-butyl-3-formyl-2-methyl-7-propan-2-ylindole-5-carboxylic acid
SMILESCCCCn1c(C)c(C=O)c2cc(C(=O)O)cc(C(C)C)c21
InChIInChI=1S/C18H23NO3/c1-5-6-7-19-12(4)16(10-20)15-9-13(18(21)22)8-14(11(2)3)17(15)19/h8-11H,5-7H2,1-4H3,(H,21,22)
InChIKeyJBCXAQAWTMPDNJ-UHFFFAOYSA-N
XLogP4.38
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 54.38
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-2,7-dimethyl-1-propylindole-5-carboxylic acid
CID 83947234
1-(3-aminopropyl)-2-methyl-7-propan-2-yl-3-propylindole-5-carboxylic acid
CID 83964163
1-butyl-3-formyl-2-methylindole-5-carboxylic acid
CID 83947383
1-(3-hydroxypropyl)-2-methyl-3,7-di(propan-2-yl)indole-5-carboxylic acid
CID 83964145
3-butyl-1-methyl-7-propan-2-ylindole-5-carboxylic acid
CID 83945764
1-butyl-7-methyl-3-propan-2-ylindole-5-carboxylic acid
CID 83945985
3-formyl-2,5-dimethyl-1-propylindole-7-carboxylic acid
CID 83947261
1-butyl-2-methyl-3-propan-2-ylindole-5-carboxylic acid
CID 83944298
1-(3-aminopropyl)-7-ethyl-2-methyl-3-propan-2-ylindole-5-carboxylic acid
CID 83964267
1-butyl-3-(3-hydroxypropyl)-2,7-dimethylindole-5-carboxylic acid
CID 83964347
1-butyl-7-ethyl-3-propan-2-ylindole-5-carboxylic acid
CID 83945892
1-(3-hydroxypropyl)-3-methyl-7-propan-2-ylindole-5-carboxylic acid
CID 83945803

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-formyl-2-methyl-7-propan-2-ylindole-5-carboxylic acid?
The IUPAC name of 1-butyl-3-formyl-2-methyl-7-propan-2-ylindole-5-carboxylic acid (CID 83947184) is 1-butyl-3-formyl-2-methyl-7-propan-2-ylindole-5-carboxylic acid.
What is the SMILES notation for 1-butyl-3-formyl-2-methyl-7-propan-2-ylindole-5-carboxylic acid?
The canonical SMILES for 1-butyl-3-formyl-2-methyl-7-propan-2-ylindole-5-carboxylic acid is CCCCn1c(C)c(C=O)c2cc(C(=O)O)cc(C(C)C)c21.
What is the InChIKey of 1-butyl-3-formyl-2-methyl-7-propan-2-ylindole-5-carboxylic acid?
The InChIKey is JBCXAQAWTMPDNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3/c1-5-6-7-19-12(4)16(10-20)15-9-13(18(21)22)8-14(11(2)3)17(15)19/h8-11H,5-7H2,1-4H3,(H,21,22).
What are the key properties of 1-butyl-3-formyl-2-methyl-7-propan-2-ylindole-5-carboxylic acid?
1-butyl-3-formyl-2-methyl-7-propan-2-ylindole-5-carboxylic acid has a molecular weight of 301.39 g/mol, XLogP of 4.38, 6 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-methyl-7-propan-2-ylindole-5-carboxylic acid is sourced from PubChem (CID 83947184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).