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

C19H27NO2 — CID 83945610

IUPAC7-tert-butyl-1,3-di(propan-2-yl)indole-5-carboxylic acid
SMILESCC(C)c1cn(C(C)C)c2c(C(C)(C)C)cc(C(=O)O)cc12
InChIInChI=1S/C19H27NO2/c1-11(2)15-10-20(12(3)4)17-14(15)8-13(18(21)22)9-16(17)19(5,6)7/h8-12H,1-7H3,(H,21,22)
InChIKeyYVKWQSQKXOWWKQ-UHFFFAOYSA-N
MW301.43 g/mol
LogP5.34
Rot. Bonds3

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

7-tert-butyl-1,3-di(propan-2-yl)indole-5-carboxylic acid (PubChem CID 83945610) has the molecular formula C19H27NO2 and a molecular weight of 301.43 g/mol. Its IUPAC name is 7-tert-butyl-1,3-di(propan-2-yl)indole-5-carboxylic acid.

Molecular Properties

Compound Name7-tert-butyl-1,3-di(propan-2-yl)indole-5-carboxylic acid
PubChem CID83945610
Molecular FormulaC19H27NO2
Molecular Weight301.43 g/mol
Exact Mass301.20
IUPAC Name7-tert-butyl-1,3-di(propan-2-yl)indole-5-carboxylic acid
SMILESCC(C)c1cn(C(C)C)c2c(C(C)(C)C)cc(C(=O)O)cc12
InChIInChI=1S/C19H27NO2/c1-11(2)15-10-20(12(3)4)17-14(15)8-13(18(21)22)9-16(17)19(5,6)7/h8-12H,1-7H3,(H,21,22)
InChIKeyYVKWQSQKXOWWKQ-UHFFFAOYSA-N
XLogP5.34
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.43
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

7-tert-butyl-3-(1-hydroxyethyl)-1-propan-2-ylindole-5-carboxylic acid
CID 83945606
3-acetyl-7-tert-butyl-1-propan-2-ylindole-5-carboxylic acid
CID 83947807
1-methyl-3,7-di(propan-2-yl)indole-5-carboxylic acid
CID 83945763
3,7-dimethyl-1-propan-2-ylindole-5-carboxylic acid
CID 83945973
7-tert-butyl-1-(2-hydroxyethyl)-2-methyl-3-propan-2-ylindole-5-carboxylic acid
CID 83963791
7-tert-butyl-1-ethyl-3-methylindole-5-carboxylic acid
CID 83945566
1,3-di(propan-2-yl)indole-7-carboxylic acid
CID 83945414
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
3,5-ditert-butyl-4-propan-2-yloxybenzoic acid
CID 82552893
1-butyl-7-ethyl-3-propan-2-ylindole-5-carboxylic acid
CID 83945892
3-butyl-1-methyl-7-propan-2-ylindole-5-carboxylic acid
CID 83945764

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-1,3-di(propan-2-yl)indole-5-carboxylic acid?
The IUPAC name of 7-tert-butyl-1,3-di(propan-2-yl)indole-5-carboxylic acid (CID 83945610) is 7-tert-butyl-1,3-di(propan-2-yl)indole-5-carboxylic acid.
What is the SMILES notation for 7-tert-butyl-1,3-di(propan-2-yl)indole-5-carboxylic acid?
The canonical SMILES for 7-tert-butyl-1,3-di(propan-2-yl)indole-5-carboxylic acid is CC(C)c1cn(C(C)C)c2c(C(C)(C)C)cc(C(=O)O)cc12.
What is the InChIKey of 7-tert-butyl-1,3-di(propan-2-yl)indole-5-carboxylic acid?
The InChIKey is YVKWQSQKXOWWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO2/c1-11(2)15-10-20(12(3)4)17-14(15)8-13(18(21)22)9-16(17)19(5,6)7/h8-12H,1-7H3,(H,21,22).
What are the key properties of 7-tert-butyl-1,3-di(propan-2-yl)indole-5-carboxylic acid?
7-tert-butyl-1,3-di(propan-2-yl)indole-5-carboxylic acid has a molecular weight of 301.43 g/mol, XLogP of 5.34, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-1,3-di(propan-2-yl)indole-5-carboxylic acid is sourced from PubChem (CID 83945610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).