1,3-dibutyl-7-tert-butylindole-5-carboxylic acid

C21H31NO2 — CID 83945621

IUPAC1,3-dibutyl-7-tert-butylindole-5-carboxylic acid
SMILESCCCCc1cn(CCCC)c2c(C(C)(C)C)cc(C(=O)O)cc12
InChIInChI=1S/C21H31NO2/c1-6-8-10-15-14-22(11-9-7-2)19-17(15)12-16(20(23)24)13-18(19)21(3,4)5/h12-14H,6-11H2,1-5H3,(H,23,24)
InChIKeyOOVOIKXLTHWNIP-UHFFFAOYSA-N
MW329.48 g/mol
LogP5.78
Rot. Bonds7

About 1,3-dibutyl-7-tert-butylindole-5-carboxylic acid

1,3-dibutyl-7-tert-butylindole-5-carboxylic acid (PubChem CID 83945621) has the molecular formula C21H31NO2 and a molecular weight of 329.48 g/mol. Its IUPAC name is 1,3-dibutyl-7-tert-butylindole-5-carboxylic acid.

Molecular Properties

Compound Name1,3-dibutyl-7-tert-butylindole-5-carboxylic acid
PubChem CID83945621
Molecular FormulaC21H31NO2
Molecular Weight329.48 g/mol
Exact Mass329.24
IUPAC Name1,3-dibutyl-7-tert-butylindole-5-carboxylic acid
SMILESCCCCc1cn(CCCC)c2c(C(C)(C)C)cc(C(=O)O)cc12
InChIInChI=1S/C21H31NO2/c1-6-8-10-15-14-22(11-9-7-2)19-17(15)12-16(20(23)24)13-18(19)21(3,4)5/h12-14H,6-11H2,1-5H3,(H,23,24)
InChIKeyOOVOIKXLTHWNIP-UHFFFAOYSA-N
XLogP5.78
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.48
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

7-tert-butyl-3-ethyl-1-propylindole-5-carboxylic acid
CID 83945594
1-(2-aminoethyl)-7-tert-butyl-3-ethylindole-5-carboxylic acid
CID 83945644
3-(2-aminoethyl)-7-tert-butyl-1-ethylindole-5-carboxylic acid
CID 83945572
1-(3-aminopropyl)-3-butyl-5-tert-butylindole-7-carboxylic acid
CID 83945548
7-tert-butyl-1-ethyl-3-methylindole-5-carboxylic acid
CID 83945566
3-butyl-1-methyl-7-propan-2-ylindole-5-carboxylic acid
CID 83945764
1,3-dibutyl-6-methylindole-7-carboxylic acid
CID 83946379
3,7-diethyl-1-(3-hydroxypropyl)indole-5-carboxylic acid
CID 83945897
1-butyl-7-methyl-3-propan-2-ylindole-5-carboxylic acid
CID 83945985
1-butyl-7-ethyl-3-propan-2-ylindole-5-carboxylic acid
CID 83945892
1,3-bis(2-aminoethyl)-7-ethylindole-5-carboxylic acid
CID 83945927
3-butyl-1-propylindole-6-carboxylic acid
CID 83946604

Frequently Asked Questions

What is the IUPAC name of 1,3-dibutyl-7-tert-butylindole-5-carboxylic acid?
The IUPAC name of 1,3-dibutyl-7-tert-butylindole-5-carboxylic acid (CID 83945621) is 1,3-dibutyl-7-tert-butylindole-5-carboxylic acid.
What is the SMILES notation for 1,3-dibutyl-7-tert-butylindole-5-carboxylic acid?
The canonical SMILES for 1,3-dibutyl-7-tert-butylindole-5-carboxylic acid is CCCCc1cn(CCCC)c2c(C(C)(C)C)cc(C(=O)O)cc12.
What is the InChIKey of 1,3-dibutyl-7-tert-butylindole-5-carboxylic acid?
The InChIKey is OOVOIKXLTHWNIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO2/c1-6-8-10-15-14-22(11-9-7-2)19-17(15)12-16(20(23)24)13-18(19)21(3,4)5/h12-14H,6-11H2,1-5H3,(H,23,24).
What are the key properties of 1,3-dibutyl-7-tert-butylindole-5-carboxylic acid?
1,3-dibutyl-7-tert-butylindole-5-carboxylic acid has a molecular weight of 329.48 g/mol, XLogP of 5.78, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibutyl-7-tert-butylindole-5-carboxylic acid is sourced from PubChem (CID 83945621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).