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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Related Compounds

3-(4-fluorophenyl)-7-propan-2-yl-1H-indole-2-carboxylic acid
CID 129187441
3-[4-(1-amino-1-sulfinooxyethyl)phenyl]-7-propan-2-yl-1H-indole-2-carboxylic acid
CID 174918377
2-methyl-1-(2-methyl-7-propan-2-yl-1H-indol-3-yl)propan-1-one
CID 82279196
1,8-di(propan-2-yl)-9H-carbazole
CID 174295528
ethyl 3-[4-(dimethylsulfamoyl)phenyl]-7-propan-2-yl-1H-indole-2-carboxylate
CID 129187457
5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophene-2-carboxylic acid
CID 135215247
3,7-dimethyl-1H-indole-2-carboxylic acid;ethane
CID 145321259
4-amino-3-methyl-7-propan-2-yl-1H-indole-2-carboxylic acid
CID 67987194
3,6,7-trimethyl-1H-indole-2-carboxylic acid
CID 21239696
3-(4-dimethylsulfinamoylphenyl)-N,7-di(propan-2-yl)-1H-indole-2-carboxamide
CID 129208619
3-hydroxy-7-methyl-1H-indole-2-carboxylic acid
CID 54725333
3-ethyl-6,7-dimethyl-1H-indole-2-carboxylic acid
CID 84622566

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).