3-(5-methylthiophen-2-yl)-7-propan-2-yl-1H-indole-2-carboxylic acid

C17H17NO2S — CID 129187506

IUPAC3-(5-methylthiophen-2-yl)-7-propan-2-yl-1H-indole-2-carboxylic acid
SMILESCc1ccc(-c2c(C(=O)O)[nH]c3c(C(C)C)cccc23)s1
InChIInChI=1S/C17H17NO2S/c1-9(2)11-5-4-6-12-14(13-8-7-10(3)21-13)16(17(19)20)18-15(11)12/h4-9,18H,1-3H3,(H,19,20)
InChIKeyQIAPREYQDSQDAV-UHFFFAOYSA-N
MW299.40 g/mol
LogP5.03
Rot. Bonds3

About 3-(5-methylthiophen-2-yl)-7-propan-2-yl-1H-indole-2-carboxylic acid

3-(5-methylthiophen-2-yl)-7-propan-2-yl-1H-indole-2-carboxylic acid (PubChem CID 129187506) has the molecular formula C17H17NO2S and a molecular weight of 299.40 g/mol. Its IUPAC name is 3-(5-methylthiophen-2-yl)-7-propan-2-yl-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-(5-methylthiophen-2-yl)-7-propan-2-yl-1H-indole-2-carboxylic acid
PubChem CID129187506
Molecular FormulaC17H17NO2S
Molecular Weight299.40 g/mol
Exact Mass299.10
IUPAC Name3-(5-methylthiophen-2-yl)-7-propan-2-yl-1H-indole-2-carboxylic acid
SMILESCc1ccc(-c2c(C(=O)O)[nH]c3c(C(C)C)cccc23)s1
InChIInChI=1S/C17H17NO2S/c1-9(2)11-5-4-6-12-14(13-8-7-10(3)21-13)16(17(19)20)18-15(11)12/h4-9,18H,1-3H3,(H,19,20)
InChIKeyQIAPREYQDSQDAV-UHFFFAOYSA-N
XLogP5.03
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.40
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(5-methylthiophen-2-yl)-7-propan-2-yl-1H-indole-2-carboxylic acid?
The IUPAC name of 3-(5-methylthiophen-2-yl)-7-propan-2-yl-1H-indole-2-carboxylic acid (CID 129187506) is 3-(5-methylthiophen-2-yl)-7-propan-2-yl-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-(5-methylthiophen-2-yl)-7-propan-2-yl-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-(5-methylthiophen-2-yl)-7-propan-2-yl-1H-indole-2-carboxylic acid is Cc1ccc(-c2c(C(=O)O)[nH]c3c(C(C)C)cccc23)s1.
What is the InChIKey of 3-(5-methylthiophen-2-yl)-7-propan-2-yl-1H-indole-2-carboxylic acid?
The InChIKey is QIAPREYQDSQDAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2S/c1-9(2)11-5-4-6-12-14(13-8-7-10(3)21-13)16(17(19)20)18-15(11)12/h4-9,18H,1-3H3,(H,19,20).
What are the key properties of 3-(5-methylthiophen-2-yl)-7-propan-2-yl-1H-indole-2-carboxylic acid?
3-(5-methylthiophen-2-yl)-7-propan-2-yl-1H-indole-2-carboxylic acid has a molecular weight of 299.40 g/mol, XLogP of 5.03, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methylthiophen-2-yl)-7-propan-2-yl-1H-indole-2-carboxylic acid is sourced from PubChem (CID 129187506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).