3-butyl-1,5-di(propan-2-yl)indole-7-carboxylic acid

C19H27NO2 — CID 83946264

IUPAC3-butyl-1,5-di(propan-2-yl)indole-7-carboxylic acid
SMILESCCCCc1cn(C(C)C)c2c(C(=O)O)cc(C(C)C)cc12
InChIInChI=1S/C19H27NO2/c1-6-7-8-14-11-20(13(4)5)18-16(14)9-15(12(2)3)10-17(18)19(21)22/h9-13H,6-8H2,1-5H3,(H,21,22)
InChIKeyWOOLNOZKRNCRCR-UHFFFAOYSA-N
MW301.43 g/mol
LogP5.39
Rot. Bonds6

About 3-butyl-1,5-di(propan-2-yl)indole-7-carboxylic acid

3-butyl-1,5-di(propan-2-yl)indole-7-carboxylic acid (PubChem CID 83946264) has the molecular formula C19H27NO2 and a molecular weight of 301.43 g/mol. Its IUPAC name is 3-butyl-1,5-di(propan-2-yl)indole-7-carboxylic acid.

Molecular Properties

Compound Name3-butyl-1,5-di(propan-2-yl)indole-7-carboxylic acid
PubChem CID83946264
Molecular FormulaC19H27NO2
Molecular Weight301.43 g/mol
Exact Mass301.20
IUPAC Name3-butyl-1,5-di(propan-2-yl)indole-7-carboxylic acid
SMILESCCCCc1cn(C(C)C)c2c(C(=O)O)cc(C(C)C)cc12
InChIInChI=1S/C19H27NO2/c1-6-7-8-14-11-20(13(4)5)18-16(14)9-15(12(2)3)10-17(18)19(21)22/h9-13H,6-8H2,1-5H3,(H,21,22)
InChIKeyWOOLNOZKRNCRCR-UHFFFAOYSA-N
XLogP5.39
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.43
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-butyl-1-(3-hydroxypropyl)-5-propan-2-ylindole-7-carboxylic acid
CID 83946285
5-ethyl-1-propan-2-yl-3-propylindole-7-carboxylic acid
CID 83946165
3-butyl-5-methyl-1-propan-2-ylindole-6-carboxylic acid
CID 83963529
3-(2-aminoethyl)-1-ethyl-5-propan-2-ylindole-7-carboxylic acid
CID 83946225
3-butyl-1-methyl-7-propan-2-ylindole-5-carboxylic acid
CID 83945764
1-propan-2-yl-3-propylindole-7-carboxylic acid
CID 83945413
1-(3-aminopropyl)-3-butyl-2-methyl-5-propan-2-ylindole-7-carboxylic acid
CID 83964669
1-methyl-3-(2-piperazin-1-ylethyl)-5-propan-2-ylindole-7-carboxylic acid
CID 83947991
1-ethyl-5-propan-2-yl-3-(2-pyrrolidin-1-ylethyl)indole-7-carboxylic acid
CID 83947984
7-methyl-1-propan-2-yl-3-propylindole-5-carboxylic acid
CID 83945974
3-(2-aminoethyl)-1-(2-hydroxyethyl)-5-propan-2-ylindole-7-carboxylic acid
CID 83946236
2-methyl-1,3,5-tri(propan-2-yl)indole-7-carboxylic acid
CID 83964639

Frequently Asked Questions

What is the IUPAC name of 3-butyl-1,5-di(propan-2-yl)indole-7-carboxylic acid?
The IUPAC name of 3-butyl-1,5-di(propan-2-yl)indole-7-carboxylic acid (CID 83946264) is 3-butyl-1,5-di(propan-2-yl)indole-7-carboxylic acid.
What is the SMILES notation for 3-butyl-1,5-di(propan-2-yl)indole-7-carboxylic acid?
The canonical SMILES for 3-butyl-1,5-di(propan-2-yl)indole-7-carboxylic acid is CCCCc1cn(C(C)C)c2c(C(=O)O)cc(C(C)C)cc12.
What is the InChIKey of 3-butyl-1,5-di(propan-2-yl)indole-7-carboxylic acid?
The InChIKey is WOOLNOZKRNCRCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO2/c1-6-7-8-14-11-20(13(4)5)18-16(14)9-15(12(2)3)10-17(18)19(21)22/h9-13H,6-8H2,1-5H3,(H,21,22).
What are the key properties of 3-butyl-1,5-di(propan-2-yl)indole-7-carboxylic acid?
3-butyl-1,5-di(propan-2-yl)indole-7-carboxylic acid has a molecular weight of 301.43 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1,5-di(propan-2-yl)indole-7-carboxylic acid is sourced from PubChem (CID 83946264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).