5-[3-[(2-chloroanilino)methyl]indol-1-yl]thiophene-2-carboxylic acid

C20H15ClN2O2S — CID 177381262

IUPAC5-[3-[(2-chloroanilino)methyl]indol-1-yl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(-n2cc(CNc3ccccc3Cl)c3ccccc32)s1
InChIInChI=1S/C20H15ClN2O2S/c21-15-6-2-3-7-16(15)22-11-13-12-23(17-8-4-1-5-14(13)17)19-10-9-18(26-19)20(24)25/h1-10,12,22H,11H2,(H,24,25)
InChIKeyBBYNZVFTDPYKEI-UHFFFAOYSA-N
MW382.87 g/mol
LogP5.66
Rot. Bonds5

About 5-[3-[(2-chloroanilino)methyl]indol-1-yl]thiophene-2-carboxylic acid

5-[3-[(2-chloroanilino)methyl]indol-1-yl]thiophene-2-carboxylic acid (PubChem CID 177381262) has the molecular formula C20H15ClN2O2S and a molecular weight of 382.87 g/mol. Its IUPAC name is 5-[3-[(2-chloroanilino)methyl]indol-1-yl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[(2-chloroanilino)methyl]indol-1-yl]thiophene-2-carboxylic acid
PubChem CID177381262
Molecular FormulaC20H15ClN2O2S
Molecular Weight382.87 g/mol
Exact Mass382.05
IUPAC Name5-[3-[(2-chloroanilino)methyl]indol-1-yl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(-n2cc(CNc3ccccc3Cl)c3ccccc32)s1
InChIInChI=1S/C20H15ClN2O2S/c21-15-6-2-3-7-16(15)22-11-13-12-23(17-8-4-1-5-14(13)17)19-10-9-18(26-19)20(24)25/h1-10,12,22H,11H2,(H,24,25)
InChIKeyBBYNZVFTDPYKEI-UHFFFAOYSA-N
XLogP5.66
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.87
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(2-chloroanilino)methyl]indol-1-yl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[3-[(2-chloroanilino)methyl]indol-1-yl]thiophene-2-carboxylic acid (CID 177381262) is 5-[3-[(2-chloroanilino)methyl]indol-1-yl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-[(2-chloroanilino)methyl]indol-1-yl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-[(2-chloroanilino)methyl]indol-1-yl]thiophene-2-carboxylic acid is O=C(O)c1ccc(-n2cc(CNc3ccccc3Cl)c3ccccc32)s1.
What is the InChIKey of 5-[3-[(2-chloroanilino)methyl]indol-1-yl]thiophene-2-carboxylic acid?
The InChIKey is BBYNZVFTDPYKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN2O2S/c21-15-6-2-3-7-16(15)22-11-13-12-23(17-8-4-1-5-14(13)17)19-10-9-18(26-19)20(24)25/h1-10,12,22H,11H2,(H,24,25).
What are the key properties of 5-[3-[(2-chloroanilino)methyl]indol-1-yl]thiophene-2-carboxylic acid?
5-[3-[(2-chloroanilino)methyl]indol-1-yl]thiophene-2-carboxylic acid has a molecular weight of 382.87 g/mol, XLogP of 5.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(2-chloroanilino)methyl]indol-1-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 177381262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).