4,7-dimethyl-3-propan-2-yl-1H-indole-2-carboxylic acid

C14H17NO2 — CID 84626604

IUPAC4,7-dimethyl-3-propan-2-yl-1H-indole-2-carboxylic acid
SMILESCc1ccc(C)c2c(C(C)C)c(C(=O)O)[nH]c12
InChIInChI=1S/C14H17NO2/c1-7(2)10-11-8(3)5-6-9(4)12(11)15-13(10)14(16)17/h5-7,15H,1-4H3,(H,16,17)
InChIKeyHVXKQKAEESYUPX-UHFFFAOYSA-N
MW231.29 g/mol
LogP3.61
Rot. Bonds2

About 4,7-dimethyl-3-propan-2-yl-1H-indole-2-carboxylic acid

4,7-dimethyl-3-propan-2-yl-1H-indole-2-carboxylic acid (PubChem CID 84626604) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is 4,7-dimethyl-3-propan-2-yl-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name4,7-dimethyl-3-propan-2-yl-1H-indole-2-carboxylic acid
PubChem CID84626604
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Name4,7-dimethyl-3-propan-2-yl-1H-indole-2-carboxylic acid
SMILESCc1ccc(C)c2c(C(C)C)c(C(=O)O)[nH]c12
InChIInChI=1S/C14H17NO2/c1-7(2)10-11-8(3)5-6-9(4)12(11)15-13(10)14(16)17/h5-7,15H,1-4H3,(H,16,17)
InChIKeyHVXKQKAEESYUPX-UHFFFAOYSA-N
XLogP3.61
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4,7-dimethyl-3-propan-2-yl-1H-indole-2-carboxylic acid?
The IUPAC name of 4,7-dimethyl-3-propan-2-yl-1H-indole-2-carboxylic acid (CID 84626604) is 4,7-dimethyl-3-propan-2-yl-1H-indole-2-carboxylic acid.
What is the SMILES notation for 4,7-dimethyl-3-propan-2-yl-1H-indole-2-carboxylic acid?
The canonical SMILES for 4,7-dimethyl-3-propan-2-yl-1H-indole-2-carboxylic acid is Cc1ccc(C)c2c(C(C)C)c(C(=O)O)[nH]c12.
What is the InChIKey of 4,7-dimethyl-3-propan-2-yl-1H-indole-2-carboxylic acid?
The InChIKey is HVXKQKAEESYUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-7(2)10-11-8(3)5-6-9(4)12(11)15-13(10)14(16)17/h5-7,15H,1-4H3,(H,16,17).
What are the key properties of 4,7-dimethyl-3-propan-2-yl-1H-indole-2-carboxylic acid?
4,7-dimethyl-3-propan-2-yl-1H-indole-2-carboxylic acid has a molecular weight of 231.29 g/mol, XLogP of 3.61, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dimethyl-3-propan-2-yl-1H-indole-2-carboxylic acid is sourced from PubChem (CID 84626604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).