3,7-dimethyl-1-propan-2-ylindole-5-carboxylic acid

C14H17NO2 — CID 83945973

IUPAC3,7-dimethyl-1-propan-2-ylindole-5-carboxylic acid
SMILESCc1cn(C(C)C)c2c(C)cc(C(=O)O)cc12
InChIInChI=1S/C14H17NO2/c1-8(2)15-7-10(4)12-6-11(14(16)17)5-9(3)13(12)15/h5-8H,1-4H3,(H,16,17)
InChIKeyXBEDGFLCYHPPCA-UHFFFAOYSA-N
MW231.29 g/mol
LogP3.54
Rot. Bonds2

About 3,7-dimethyl-1-propan-2-ylindole-5-carboxylic acid

3,7-dimethyl-1-propan-2-ylindole-5-carboxylic acid (PubChem CID 83945973) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is 3,7-dimethyl-1-propan-2-ylindole-5-carboxylic acid.

Molecular Properties

Compound Name3,7-dimethyl-1-propan-2-ylindole-5-carboxylic acid
PubChem CID83945973
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Name3,7-dimethyl-1-propan-2-ylindole-5-carboxylic acid
SMILESCc1cn(C(C)C)c2c(C)cc(C(=O)O)cc12
InChIInChI=1S/C14H17NO2/c1-8(2)15-7-10(4)12-6-11(14(16)17)5-9(3)13(12)15/h5-8H,1-4H3,(H,16,17)
InChIKeyXBEDGFLCYHPPCA-UHFFFAOYSA-N
XLogP3.54
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

7-methyl-1-propan-2-yl-3-propylindole-5-carboxylic acid
CID 83945974
3,7-dimethyl-1-propylindole-5-carboxylic acid
CID 83945963
7-tert-butyl-1,3-di(propan-2-yl)indole-5-carboxylic acid
CID 83945610
1-(3-hydroxypropyl)-3-methyl-7-propan-2-ylindole-5-carboxylic acid
CID 83945803
1-butyl-7-methyl-3-propan-2-ylindole-5-carboxylic acid
CID 83945985
1-(2-aminoethyl)-2,7-dimethyl-3-propan-2-ylindole-5-carboxylic acid
CID 83964376
1-(2-aminoethyl)-3-(1-hydroxyethyl)-7-methylindole-5-carboxylic acid
CID 83946012
1-methyl-3,7-di(propan-2-yl)indole-5-carboxylic acid
CID 83945763
1-ethyl-2,7-dimethyl-3-propan-2-ylindole-5-carboxylic acid
CID 83964287
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
4-(4-carboxy-2,6-dimethylphenoxy)-3,5-dimethylbenzoic acid
CID 139991127

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-1-propan-2-ylindole-5-carboxylic acid?
The IUPAC name of 3,7-dimethyl-1-propan-2-ylindole-5-carboxylic acid (CID 83945973) is 3,7-dimethyl-1-propan-2-ylindole-5-carboxylic acid.
What is the SMILES notation for 3,7-dimethyl-1-propan-2-ylindole-5-carboxylic acid?
The canonical SMILES for 3,7-dimethyl-1-propan-2-ylindole-5-carboxylic acid is Cc1cn(C(C)C)c2c(C)cc(C(=O)O)cc12.
What is the InChIKey of 3,7-dimethyl-1-propan-2-ylindole-5-carboxylic acid?
The InChIKey is XBEDGFLCYHPPCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-8(2)15-7-10(4)12-6-11(14(16)17)5-9(3)13(12)15/h5-8H,1-4H3,(H,16,17).
What are the key properties of 3,7-dimethyl-1-propan-2-ylindole-5-carboxylic acid?
3,7-dimethyl-1-propan-2-ylindole-5-carboxylic acid has a molecular weight of 231.29 g/mol, XLogP of 3.54, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-1-propan-2-ylindole-5-carboxylic acid is sourced from PubChem (CID 83945973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).