2-(3-fluoroanilino)-4-(1H-indol-3-yl)thiophene-3-carboxylic acid

C19H13FN2O2S — CID 87499953

IUPAC2-(3-fluoroanilino)-4-(1H-indol-3-yl)thiophene-3-carboxylic acid
SMILESO=C(O)c1c(-c2c[nH]c3ccccc23)csc1Nc1cccc(F)c1
InChIInChI=1S/C19H13FN2O2S/c20-11-4-3-5-12(8-11)22-18-17(19(23)24)15(10-25-18)14-9-21-16-7-2-1-6-13(14)16/h1-10,21-22H,(H,23,24)
InChIKeyFYOOEWQMSHHUPR-UHFFFAOYSA-N
MW352.39 g/mol
LogP5.48
Rot. Bonds4

About 2-(3-fluoroanilino)-4-(1H-indol-3-yl)thiophene-3-carboxylic acid

2-(3-fluoroanilino)-4-(1H-indol-3-yl)thiophene-3-carboxylic acid (PubChem CID 87499953) has the molecular formula C19H13FN2O2S and a molecular weight of 352.39 g/mol. Its IUPAC name is 2-(3-fluoroanilino)-4-(1H-indol-3-yl)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(3-fluoroanilino)-4-(1H-indol-3-yl)thiophene-3-carboxylic acid
PubChem CID87499953
Molecular FormulaC19H13FN2O2S
Molecular Weight352.39 g/mol
Exact Mass352.07
IUPAC Name2-(3-fluoroanilino)-4-(1H-indol-3-yl)thiophene-3-carboxylic acid
SMILESO=C(O)c1c(-c2c[nH]c3ccccc23)csc1Nc1cccc(F)c1
InChIInChI=1S/C19H13FN2O2S/c20-11-4-3-5-12(8-11)22-18-17(19(23)24)15(10-25-18)14-9-21-16-7-2-1-6-13(14)16/h1-10,21-22H,(H,23,24)
InChIKeyFYOOEWQMSHHUPR-UHFFFAOYSA-N
XLogP5.48
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.39
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-(1-thiophen-2-ylmethyl-1H-indol-3-yl)piperidin-1-ylmethyl]benzoic acid
CID 10202996
US20240002339, Example 14
CID 171034129
Ethyl 2-[2-(1H-indol-3-ylsulfanyl)acetamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4095436
methyl 2-(2-(1H-indol-7-yl)acetamido)-4-methylthiophene-3-carboxylate
CID 53319945
2-[(E)-2-(1H-indol-5-yl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 71295840
5-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]-1H-indole-3-carboxylic acid
CID 156011972
3-(1H-indol-3-yl)-2-[(thiophen-2-yl)formamido]propanoic acid
CID 3729143
US20240002339, Example 40
CID 171034149
US20240002339, Example 46
CID 171034155
2-[2-(1H-indol-3-yl)ethylamino]benzoic acid
CID 170655490
2-[[1-(1,3-Thiazol-4-ylmethyl)indole-3-carbonyl]amino]benzoic acid
CID 172688327
2-[[1-(Thiophen-2-ylmethyl)indole-3-carbonyl]amino]benzoic acid
CID 172786890

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoroanilino)-4-(1H-indol-3-yl)thiophene-3-carboxylic acid?
The IUPAC name of 2-(3-fluoroanilino)-4-(1H-indol-3-yl)thiophene-3-carboxylic acid (CID 87499953) is 2-(3-fluoroanilino)-4-(1H-indol-3-yl)thiophene-3-carboxylic acid.
What is the SMILES notation for 2-(3-fluoroanilino)-4-(1H-indol-3-yl)thiophene-3-carboxylic acid?
The canonical SMILES for 2-(3-fluoroanilino)-4-(1H-indol-3-yl)thiophene-3-carboxylic acid is O=C(O)c1c(-c2c[nH]c3ccccc23)csc1Nc1cccc(F)c1.
What is the InChIKey of 2-(3-fluoroanilino)-4-(1H-indol-3-yl)thiophene-3-carboxylic acid?
The InChIKey is FYOOEWQMSHHUPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13FN2O2S/c20-11-4-3-5-12(8-11)22-18-17(19(23)24)15(10-25-18)14-9-21-16-7-2-1-6-13(14)16/h1-10,21-22H,(H,23,24).
What are the key properties of 2-(3-fluoroanilino)-4-(1H-indol-3-yl)thiophene-3-carboxylic acid?
2-(3-fluoroanilino)-4-(1H-indol-3-yl)thiophene-3-carboxylic acid has a molecular weight of 352.39 g/mol, XLogP of 5.48, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoroanilino)-4-(1H-indol-3-yl)thiophene-3-carboxylic acid is sourced from PubChem (CID 87499953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).