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

C17H23NO2 — CID 83945985

IUPAC1-butyl-7-methyl-3-propan-2-ylindole-5-carboxylic acid
SMILESCCCCn1cc(C(C)C)c2cc(C(=O)O)cc(C)c21
InChIInChI=1S/C17H23NO2/c1-5-6-7-18-10-15(11(2)3)14-9-13(17(19)20)8-12(4)16(14)18/h8-11H,5-7H2,1-4H3,(H,19,20)
InChIKeyMZUZYROUDATWRR-UHFFFAOYSA-N
MW273.38 g/mol
LogP4.57
Rot. Bonds5

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

1-butyl-7-methyl-3-propan-2-ylindole-5-carboxylic acid (PubChem CID 83945985) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 1-butyl-7-methyl-3-propan-2-ylindole-5-carboxylic acid.

Molecular Properties

Compound Name1-butyl-7-methyl-3-propan-2-ylindole-5-carboxylic acid
PubChem CID83945985
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name1-butyl-7-methyl-3-propan-2-ylindole-5-carboxylic acid
SMILESCCCCn1cc(C(C)C)c2cc(C(=O)O)cc(C)c21
InChIInChI=1S/C17H23NO2/c1-5-6-7-18-10-15(11(2)3)14-9-13(17(19)20)8-12(4)16(14)18/h8-11H,5-7H2,1-4H3,(H,19,20)
InChIKeyMZUZYROUDATWRR-UHFFFAOYSA-N
XLogP4.57
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-butyl-7-ethyl-3-propan-2-ylindole-5-carboxylic acid
CID 83945892
1-(2-aminoethyl)-3-(1-hydroxyethyl)-7-methylindole-5-carboxylic acid
CID 83946012
3,7-dimethyl-1-propylindole-5-carboxylic acid
CID 83945963
1-(3-hydroxypropyl)-3-methyl-7-propan-2-ylindole-5-carboxylic acid
CID 83945803
3-acetyl-7-methyl-1-propylindole-5-carboxylic acid
CID 83947911
3-butyl-1-methyl-7-propan-2-ylindole-5-carboxylic acid
CID 83945764
1-methyl-3,7-di(propan-2-yl)indole-5-carboxylic acid
CID 83945763
1,3-dibutyl-7-tert-butylindole-5-carboxylic acid
CID 83945621
1,3-bis(2-aminoethyl)-7-methylindole-5-carboxylic acid
CID 83946020
1-butyl-3-methylindole-5-carboxylic acid
CID 83946820
1-ethyl-2,7-dimethyl-3-propan-2-ylindole-5-carboxylic acid
CID 83964287
1-butyl-3-formyl-2-methyl-7-propan-2-ylindole-5-carboxylic acid
CID 83947184

Frequently Asked Questions

What is the IUPAC name of 1-butyl-7-methyl-3-propan-2-ylindole-5-carboxylic acid?
The IUPAC name of 1-butyl-7-methyl-3-propan-2-ylindole-5-carboxylic acid (CID 83945985) is 1-butyl-7-methyl-3-propan-2-ylindole-5-carboxylic acid.
What is the SMILES notation for 1-butyl-7-methyl-3-propan-2-ylindole-5-carboxylic acid?
The canonical SMILES for 1-butyl-7-methyl-3-propan-2-ylindole-5-carboxylic acid is CCCCn1cc(C(C)C)c2cc(C(=O)O)cc(C)c21.
What is the InChIKey of 1-butyl-7-methyl-3-propan-2-ylindole-5-carboxylic acid?
The InChIKey is MZUZYROUDATWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-5-6-7-18-10-15(11(2)3)14-9-13(17(19)20)8-12(4)16(14)18/h8-11H,5-7H2,1-4H3,(H,19,20).
What are the key properties of 1-butyl-7-methyl-3-propan-2-ylindole-5-carboxylic acid?
1-butyl-7-methyl-3-propan-2-ylindole-5-carboxylic acid has a molecular weight of 273.38 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-7-methyl-3-propan-2-ylindole-5-carboxylic acid is sourced from PubChem (CID 83945985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).