5-[3-[[(2,5-dimethoxyphenyl)methylamino]methyl]indol-1-yl]thiophene-2-carboxylic acid

C23H22N2O4S — CID 53210418

IUPAC5-[3-[[(2,5-dimethoxyphenyl)methylamino]methyl]indol-1-yl]thiophene-2-carboxylic acid
SMILESCOc1ccc(OC)c(CNCc2cn(-c3ccc(C(=O)O)s3)c3ccccc23)c1
InChIInChI=1S/C23H22N2O4S/c1-28-17-7-8-20(29-2)15(11-17)12-24-13-16-14-25(19-6-4-3-5-18(16)19)22-10-9-21(30-22)23(26)27/h3-11,14,24H,12-13H2,1-2H3,(H,26,27)
InChIKeyPXJJWAURTHYNMT-UHFFFAOYSA-N
MW422.51 g/mol
LogP4.70
Rot. Bonds8

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

5-[3-[[(2,5-dimethoxyphenyl)methylamino]methyl]indol-1-yl]thiophene-2-carboxylic acid (PubChem CID 53210418) has the molecular formula C23H22N2O4S and a molecular weight of 422.51 g/mol. Its IUPAC name is 5-[3-[[(2,5-dimethoxyphenyl)methylamino]methyl]indol-1-yl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[[(2,5-dimethoxyphenyl)methylamino]methyl]indol-1-yl]thiophene-2-carboxylic acid
PubChem CID53210418
Molecular FormulaC23H22N2O4S
Molecular Weight422.51 g/mol
Exact Mass422.13
IUPAC Name5-[3-[[(2,5-dimethoxyphenyl)methylamino]methyl]indol-1-yl]thiophene-2-carboxylic acid
SMILESCOc1ccc(OC)c(CNCc2cn(-c3ccc(C(=O)O)s3)c3ccccc23)c1
InChIInChI=1S/C23H22N2O4S/c1-28-17-7-8-20(29-2)15(11-17)12-24-13-16-14-25(19-6-4-3-5-18(16)19)22-10-9-21(30-22)23(26)27/h3-11,14,24H,12-13H2,1-2H3,(H,26,27)
InChIKeyPXJJWAURTHYNMT-UHFFFAOYSA-N
XLogP4.70
TPSA72.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[3-[[(2-methoxyphenyl)methylamino]methyl]indol-1-yl]thiophene-2-carboxylic acid
CID 53210403
5-[3-[(3-chloro-4-methoxyanilino)methyl]indol-1-yl]thiophene-2-carboxylic acid
CID 53210410
2-[(2,5-dimethoxyphenyl)methylamino]acetic acid
CID 43135095
3-(1-benzylindol-3-yl)-N-[(2,5-dimethoxyphenyl)methyl]propanamide
CID 4616420
2-[1-[2-(2,4-dimethoxybenzoyl)phenyl]indol-3-yl]acetic acid
CID 118158326
3-[(2,5-dimethoxyphenyl)methylamino]propanoic acid
CID 43112090
3-[[(2,5-dimethoxyphenyl)methylamino]methyl]-1-[(2-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid
CID 53208497
1-(2,3-dimethoxyphenyl)-N-[(2,5-dimethoxyphenyl)methyl]methanamine
CID 23882259
5-(benzenesulfonyl)-N-[(2,5-dimethoxyphenyl)methyl]thiophene-2-carboxamide
CID 53124497
N-[(2-methoxy-5-propan-2-yloxyphenyl)methyl]ethanamine
CID 82553016
1-[(2,5-dimethoxyphenyl)methyl]-2-phenylhydrazine
CID 169384341
5-indol-1-yl-N-[(2-methoxyphenyl)methyl]thiophene-2-carboxamide
CID 20940671

Frequently Asked Questions

What is the IUPAC name of 5-[3-[[(2,5-dimethoxyphenyl)methylamino]methyl]indol-1-yl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[3-[[(2,5-dimethoxyphenyl)methylamino]methyl]indol-1-yl]thiophene-2-carboxylic acid (CID 53210418) is 5-[3-[[(2,5-dimethoxyphenyl)methylamino]methyl]indol-1-yl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-[[(2,5-dimethoxyphenyl)methylamino]methyl]indol-1-yl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-[[(2,5-dimethoxyphenyl)methylamino]methyl]indol-1-yl]thiophene-2-carboxylic acid is COc1ccc(OC)c(CNCc2cn(-c3ccc(C(=O)O)s3)c3ccccc23)c1.
What is the InChIKey of 5-[3-[[(2,5-dimethoxyphenyl)methylamino]methyl]indol-1-yl]thiophene-2-carboxylic acid?
The InChIKey is PXJJWAURTHYNMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O4S/c1-28-17-7-8-20(29-2)15(11-17)12-24-13-16-14-25(19-6-4-3-5-18(16)19)22-10-9-21(30-22)23(26)27/h3-11,14,24H,12-13H2,1-2H3,(H,26,27).
What are the key properties of 5-[3-[[(2,5-dimethoxyphenyl)methylamino]methyl]indol-1-yl]thiophene-2-carboxylic acid?
5-[3-[[(2,5-dimethoxyphenyl)methylamino]methyl]indol-1-yl]thiophene-2-carboxylic acid has a molecular weight of 422.51 g/mol, XLogP of 4.70, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[(2,5-dimethoxyphenyl)methylamino]methyl]indol-1-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 53210418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).