5-[3-[(3-chloro-4-methoxyanilino)methyl]indol-1-yl]thiophene-2-carboxylic acid

C21H17ClN2O3S — CID 53210410

IUPAC5-[3-[(3-chloro-4-methoxyanilino)methyl]indol-1-yl]thiophene-2-carboxylic acid
SMILESCOc1ccc(NCc2cn(-c3ccc(C(=O)O)s3)c3ccccc23)cc1Cl
InChIInChI=1S/C21H17ClN2O3S/c1-27-18-7-6-14(10-16(18)22)23-11-13-12-24(17-5-3-2-4-15(13)17)20-9-8-19(28-20)21(25)26/h2-10,12,23H,11H2,1H3,(H,25,26)
InChIKeyYIGBSCGPEKPVCI-UHFFFAOYSA-N
MW412.90 g/mol
LogP5.66
Rot. Bonds6

About 5-[3-[(3-chloro-4-methoxyanilino)methyl]indol-1-yl]thiophene-2-carboxylic acid

5-[3-[(3-chloro-4-methoxyanilino)methyl]indol-1-yl]thiophene-2-carboxylic acid (PubChem CID 53210410) has the molecular formula C21H17ClN2O3S and a molecular weight of 412.90 g/mol. Its IUPAC name is 5-[3-[(3-chloro-4-methoxyanilino)methyl]indol-1-yl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[(3-chloro-4-methoxyanilino)methyl]indol-1-yl]thiophene-2-carboxylic acid
PubChem CID53210410
Molecular FormulaC21H17ClN2O3S
Molecular Weight412.90 g/mol
Exact Mass412.06
IUPAC Name5-[3-[(3-chloro-4-methoxyanilino)methyl]indol-1-yl]thiophene-2-carboxylic acid
SMILESCOc1ccc(NCc2cn(-c3ccc(C(=O)O)s3)c3ccccc23)cc1Cl
InChIInChI=1S/C21H17ClN2O3S/c1-27-18-7-6-14(10-16(18)22)23-11-13-12-24(17-5-3-2-4-15(13)17)20-9-8-19(28-20)21(25)26/h2-10,12,23H,11H2,1H3,(H,25,26)
InChIKeyYIGBSCGPEKPVCI-UHFFFAOYSA-N
XLogP5.66
TPSA63.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.90
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

5-[3-[[(2-methoxyphenyl)methylamino]methyl]indol-1-yl]thiophene-2-carboxylic acid
CID 53210403
5-[3-[[(2,5-dimethoxyphenyl)methylamino]methyl]indol-1-yl]thiophene-2-carboxylic acid
CID 53210418
2-[(3-chloro-4-methoxyanilino)methyl]benzonitrile
CID 28570636
2-[(3-chloro-4-methoxyanilino)methyl]-5-methoxyphenol
CID 61268573
N'-(3-chloro-4-methoxyphenyl)-N-phenylethane-1,2-diamine
CID 54806573
N-(3-chloro-4-methoxyphenyl)-2-(1-methyl-2-oxoquinolin-4-yl)oxyacetamide
CID 122175567
4-fluoro-3-methoxy-N-[(1-methylindol-3-yl)methyl]aniline
CID 107236329
methyl 2-[(4-chloro-3-methoxyanilino)methyl]benzoate
CID 107272147
N-(3-chloro-4-methoxyphenyl)-2-(4-oxoquinolin-1-yl)acetamide
CID 47779782
3-chloro-N-[(2-chloro-4-methylphenyl)methyl]-4-methoxyaniline
CID 106862038
3-chloro-4-methoxy-N-(2-phenoxypropyl)aniline
CID 54798696
2-chloro-5-[(2-methoxy-5-methylphenyl)methylamino]benzoic acid
CID 43736330

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(3-chloro-4-methoxyanilino)methyl]indol-1-yl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[3-[(3-chloro-4-methoxyanilino)methyl]indol-1-yl]thiophene-2-carboxylic acid (CID 53210410) is 5-[3-[(3-chloro-4-methoxyanilino)methyl]indol-1-yl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-[(3-chloro-4-methoxyanilino)methyl]indol-1-yl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-[(3-chloro-4-methoxyanilino)methyl]indol-1-yl]thiophene-2-carboxylic acid is COc1ccc(NCc2cn(-c3ccc(C(=O)O)s3)c3ccccc23)cc1Cl.
What is the InChIKey of 5-[3-[(3-chloro-4-methoxyanilino)methyl]indol-1-yl]thiophene-2-carboxylic acid?
The InChIKey is YIGBSCGPEKPVCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O3S/c1-27-18-7-6-14(10-16(18)22)23-11-13-12-24(17-5-3-2-4-15(13)17)20-9-8-19(28-20)21(25)26/h2-10,12,23H,11H2,1H3,(H,25,26).
What are the key properties of 5-[3-[(3-chloro-4-methoxyanilino)methyl]indol-1-yl]thiophene-2-carboxylic acid?
5-[3-[(3-chloro-4-methoxyanilino)methyl]indol-1-yl]thiophene-2-carboxylic acid has a molecular weight of 412.90 g/mol, XLogP of 5.66, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(3-chloro-4-methoxyanilino)methyl]indol-1-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 53210410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).