3-butyl-5-methyl-1-propan-2-ylindole-6-carboxylic acid

C17H23NO2 — CID 83963529

IUPAC3-butyl-5-methyl-1-propan-2-ylindole-6-carboxylic acid
SMILESCCCCc1cn(C(C)C)c2cc(C(=O)O)c(C)cc12
InChIInChI=1S/C17H23NO2/c1-5-6-7-13-10-18(11(2)3)16-9-14(17(19)20)12(4)8-15(13)16/h8-11H,5-7H2,1-4H3,(H,19,20)
InChIKeyDVGWRMLWYUCFKC-UHFFFAOYSA-N
MW273.38 g/mol
LogP4.57
Rot. Bonds5

About 3-butyl-5-methyl-1-propan-2-ylindole-6-carboxylic acid

3-butyl-5-methyl-1-propan-2-ylindole-6-carboxylic acid (PubChem CID 83963529) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 3-butyl-5-methyl-1-propan-2-ylindole-6-carboxylic acid.

Molecular Properties

Compound Name3-butyl-5-methyl-1-propan-2-ylindole-6-carboxylic acid
PubChem CID83963529
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name3-butyl-5-methyl-1-propan-2-ylindole-6-carboxylic acid
SMILESCCCCc1cn(C(C)C)c2cc(C(=O)O)c(C)cc12
InChIInChI=1S/C17H23NO2/c1-5-6-7-13-10-18(11(2)3)16-9-14(17(19)20)12(4)8-15(13)16/h8-11H,5-7H2,1-4H3,(H,19,20)
InChIKeyDVGWRMLWYUCFKC-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

1H-indole-6-carboxylic acid
CID 595230
1-benzyl-2,3-dimethyl-1H-indole-5-carboxylic acid
CID 563822
3-Cyclohexyl-1-dimethylcarbamoylmethyl-2-p-tolyl-1H-indole-6-carboxylic acid
CID 5275449
1-benzyl-1H-indole-3-carboxylic acid
CID 33671
1-Methylindole-3-carboxylic acid
CID 854040
1-Methyl-3-[4-(1-methyl-1H-indol-3-yl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]-1H-indole-6-carboxylic acid
CID 5327687
4-[7,7,10,10-Tetramethyl-1-(pyridin-3-ylmethyl)-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoic acid
CID 9826902
US9682968, Example-25a (+)
CID 90466447
3-Cyclohexyl-1-methyl-2-phenyl-indole-6-carboxylic acid
CID 514257
3-Cyclohexyl-1-methyl-2-(2-pyridyl)indole-6-carboxylic acid
CID 514262
1H-Indole-6-carboxylic acid, 3-cyclohexyl-2-(2-pyridinyl)-
CID 514285
1-Benzyl-3-cyclohexyl-2-phenyl-1H-indole-6-carboxylic acid
CID 5275440

Frequently Asked Questions

What is the IUPAC name of 3-butyl-5-methyl-1-propan-2-ylindole-6-carboxylic acid?
The IUPAC name of 3-butyl-5-methyl-1-propan-2-ylindole-6-carboxylic acid (CID 83963529) is 3-butyl-5-methyl-1-propan-2-ylindole-6-carboxylic acid.
What is the SMILES notation for 3-butyl-5-methyl-1-propan-2-ylindole-6-carboxylic acid?
The canonical SMILES for 3-butyl-5-methyl-1-propan-2-ylindole-6-carboxylic acid is CCCCc1cn(C(C)C)c2cc(C(=O)O)c(C)cc12.
What is the InChIKey of 3-butyl-5-methyl-1-propan-2-ylindole-6-carboxylic acid?
The InChIKey is DVGWRMLWYUCFKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-5-6-7-13-10-18(11(2)3)16-9-14(17(19)20)12(4)8-15(13)16/h8-11H,5-7H2,1-4H3,(H,19,20).
What are the key properties of 3-butyl-5-methyl-1-propan-2-ylindole-6-carboxylic acid?
3-butyl-5-methyl-1-propan-2-ylindole-6-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 3-butyl-5-methyl-1-propan-2-ylindole-6-carboxylic acid is sourced from PubChem (CID 83963529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).