5-(3-cyano-1-propan-2-ylindol-5-yl)thiophene-2-carboxylic acid

C17H14N2O2S — CID 51353127

IUPAC5-(3-cyano-1-propan-2-ylindol-5-yl)thiophene-2-carboxylic acid
SMILESCC(C)n1cc(C#N)c2cc(-c3ccc(C(=O)O)s3)ccc21
InChIInChI=1S/C17H14N2O2S/c1-10(2)19-9-12(8-18)13-7-11(3-4-14(13)19)15-5-6-16(22-15)17(20)21/h3-7,9-10H,1-2H3,(H,20,21)
InChIKeyOTMIYGLCTJPYGJ-UHFFFAOYSA-N
MW310.38 g/mol
LogP4.52
Rot. Bonds3

About 5-(3-cyano-1-propan-2-ylindol-5-yl)thiophene-2-carboxylic acid

5-(3-cyano-1-propan-2-ylindol-5-yl)thiophene-2-carboxylic acid (PubChem CID 51353127) has the molecular formula C17H14N2O2S and a molecular weight of 310.38 g/mol. Its IUPAC name is 5-(3-cyano-1-propan-2-ylindol-5-yl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(3-cyano-1-propan-2-ylindol-5-yl)thiophene-2-carboxylic acid
PubChem CID51353127
Molecular FormulaC17H14N2O2S
Molecular Weight310.38 g/mol
Exact Mass310.08
IUPAC Name5-(3-cyano-1-propan-2-ylindol-5-yl)thiophene-2-carboxylic acid
SMILESCC(C)n1cc(C#N)c2cc(-c3ccc(C(=O)O)s3)ccc21
InChIInChI=1S/C17H14N2O2S/c1-10(2)19-9-12(8-18)13-7-11(3-4-14(13)19)15-5-6-16(22-15)17(20)21/h3-7,9-10H,1-2H3,(H,20,21)
InChIKeyOTMIYGLCTJPYGJ-UHFFFAOYSA-N
XLogP4.52
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-Cyano-1-(cyclopropylmethyl)indol-5-yl]pyridine-4-carboxylic acid
CID 51353128
3-[4-(1-thiophen-2-ylmethyl-1H-indol-3-yl)piperidin-1-ylmethyl]benzoic acid
CID 10202996
3-{4-[1-(5-Chloro-thiophen-2-ylmethyl)-1H-indol-3-yl]-piperidin-1-ylmethyl}-benzoic acid
CID 10205121
2-(3-Cyano-1-propan-2-ylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 46853752
2-[3-Cyano-1-(2-methylpropyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 46896604
2-[3-Cyano-1-[(2,4-difluorophenyl)methyl]indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 46896703
2-(1-Benzyl-3-cyanoindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 46896707
2-[3-Cyano-1-(1-hydroxypropan-2-yl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 46896907
2-[3-Cyano-1-(1-fluoropropan-2-yl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 46896909
2-(3-Cyano-1-propan-2-ylindol-5-yl)-1,3-thiazole-5-carboxylic acid
CID 68751288
2-(3-Cyano-1-propan-2-ylindol-5-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
CID 68755082
2-[3-Cyano-1-(1-methoxypropan-2-yl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 68757289

Frequently Asked Questions

What is the IUPAC name of 5-(3-cyano-1-propan-2-ylindol-5-yl)thiophene-2-carboxylic acid?
The IUPAC name of 5-(3-cyano-1-propan-2-ylindol-5-yl)thiophene-2-carboxylic acid (CID 51353127) is 5-(3-cyano-1-propan-2-ylindol-5-yl)thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(3-cyano-1-propan-2-ylindol-5-yl)thiophene-2-carboxylic acid?
The canonical SMILES for 5-(3-cyano-1-propan-2-ylindol-5-yl)thiophene-2-carboxylic acid is CC(C)n1cc(C#N)c2cc(-c3ccc(C(=O)O)s3)ccc21.
What is the InChIKey of 5-(3-cyano-1-propan-2-ylindol-5-yl)thiophene-2-carboxylic acid?
The InChIKey is OTMIYGLCTJPYGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O2S/c1-10(2)19-9-12(8-18)13-7-11(3-4-14(13)19)15-5-6-16(22-15)17(20)21/h3-7,9-10H,1-2H3,(H,20,21).
What are the key properties of 5-(3-cyano-1-propan-2-ylindol-5-yl)thiophene-2-carboxylic acid?
5-(3-cyano-1-propan-2-ylindol-5-yl)thiophene-2-carboxylic acid has a molecular weight of 310.38 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-cyano-1-propan-2-ylindol-5-yl)thiophene-2-carboxylic acid is sourced from PubChem (CID 51353127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).