5-[(4-cyanoindol-1-yl)methyl]thiophene-2-carboxylic acid

C15H10N2O2S — CID 107918528

IUPAC5-[(4-cyanoindol-1-yl)methyl]thiophene-2-carboxylic acid
SMILESN#Cc1cccc2c1ccn2Cc1ccc(C(=O)O)s1
InChIInChI=1S/C15H10N2O2S/c16-8-10-2-1-3-13-12(10)6-7-17(13)9-11-4-5-14(20-11)15(18)19/h1-7H,9H2,(H,18,19)
InChIKeyYTISGMJGEBRWHN-UHFFFAOYSA-N
MW282.32 g/mol
LogP3.32
Rot. Bonds3

About 5-[(4-cyanoindol-1-yl)methyl]thiophene-2-carboxylic acid

5-[(4-cyanoindol-1-yl)methyl]thiophene-2-carboxylic acid (PubChem CID 107918528) has the molecular formula C15H10N2O2S and a molecular weight of 282.32 g/mol. Its IUPAC name is 5-[(4-cyanoindol-1-yl)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(4-cyanoindol-1-yl)methyl]thiophene-2-carboxylic acid
PubChem CID107918528
Molecular FormulaC15H10N2O2S
Molecular Weight282.32 g/mol
Exact Mass282.05
IUPAC Name5-[(4-cyanoindol-1-yl)methyl]thiophene-2-carboxylic acid
SMILESN#Cc1cccc2c1ccn2Cc1ccc(C(=O)O)s1
InChIInChI=1S/C15H10N2O2S/c16-8-10-2-1-3-13-12(10)6-7-17(13)9-11-4-5-14(20-11)15(18)19/h1-7H,9H2,(H,18,19)
InChIKeyYTISGMJGEBRWHN-UHFFFAOYSA-N
XLogP3.32
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-cyanoindol-1-yl)methyl]benzoic acid
CID 107918513
2-(4-cyanoindol-1-yl)acetic acid
CID 28947083
1-(cyanomethyl)indole-4-carbonitrile
CID 107919207
5-[(4,6-dichloroindol-1-yl)methyl]thiophene-2-carboxylic acid
CID 103427747
1-[(5-ethylthiophen-2-yl)methyl]indole-4-carboxylic acid
CID 43316617
1-[(4-aminophenyl)methyl]indole-4-carbonitrile
CID 107918478
4-cyanoindole-1-carboxylic acid
CID 67420400
1-but-2-ynylindole-4-carbonitrile
CID 107919088
1-[(3-cyanophenyl)methyl]indole-4-carbonitrile
CID 107918998
3-(4-cyanoindol-1-yl)propanehydrazide
CID 107919610
2-(4-cyanoindol-1-yl)-N-(cyanomethyl)acetamide
CID 114015835
1-[2-(4-cyanoindol-1-yl)ethyl]triazole-4-carboxylic acid
CID 107918515

Frequently Asked Questions

What is the IUPAC name of 5-[(4-cyanoindol-1-yl)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[(4-cyanoindol-1-yl)methyl]thiophene-2-carboxylic acid (CID 107918528) is 5-[(4-cyanoindol-1-yl)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[(4-cyanoindol-1-yl)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[(4-cyanoindol-1-yl)methyl]thiophene-2-carboxylic acid is N#Cc1cccc2c1ccn2Cc1ccc(C(=O)O)s1.
What is the InChIKey of 5-[(4-cyanoindol-1-yl)methyl]thiophene-2-carboxylic acid?
The InChIKey is YTISGMJGEBRWHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O2S/c16-8-10-2-1-3-13-12(10)6-7-17(13)9-11-4-5-14(20-11)15(18)19/h1-7H,9H2,(H,18,19).
What are the key properties of 5-[(4-cyanoindol-1-yl)methyl]thiophene-2-carboxylic acid?
5-[(4-cyanoindol-1-yl)methyl]thiophene-2-carboxylic acid has a molecular weight of 282.32 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-cyanoindol-1-yl)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 107918528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).