6-[2-[N-(2-hydroxyethyl)-2-(methanesulfonamido)anilino]ethoxy]-3-methyl-1H-indole-2-carboxylic acid

C21H25N3O6S — CID 66911821

IUPAC6-[2-[N-(2-hydroxyethyl)-2-(methanesulfonamido)anilino]ethoxy]-3-methyl-1H-indole-2-carboxylic acid
SMILESCc1c(C(=O)O)[nH]c2cc(OCCN(CCO)c3ccccc3NS(C)(=O)=O)ccc12
InChIInChI=1S/C21H25N3O6S/c1-14-16-8-7-15(13-18(16)22-20(14)21(26)27)30-12-10-24(9-11-25)19-6-4-3-5-17(19)23-31(2,28)29/h3-8,13,22-23,25H,9-12H2,1-2H3,(H,26,27)
InChIKeySAUCRWVIBIUJHC-UHFFFAOYSA-N
MW447.51 g/mol
LogP2.42
Rot. Bonds10

About 6-[2-[N-(2-hydroxyethyl)-2-(methanesulfonamido)anilino]ethoxy]-3-methyl-1H-indole-2-carboxylic acid

6-[2-[N-(2-hydroxyethyl)-2-(methanesulfonamido)anilino]ethoxy]-3-methyl-1H-indole-2-carboxylic acid (PubChem CID 66911821) has the molecular formula C21H25N3O6S and a molecular weight of 447.51 g/mol. Its IUPAC name is 6-[2-[N-(2-hydroxyethyl)-2-(methanesulfonamido)anilino]ethoxy]-3-methyl-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name6-[2-[N-(2-hydroxyethyl)-2-(methanesulfonamido)anilino]ethoxy]-3-methyl-1H-indole-2-carboxylic acid
PubChem CID66911821
Molecular FormulaC21H25N3O6S
Molecular Weight447.51 g/mol
Exact Mass447.15
IUPAC Name6-[2-[N-(2-hydroxyethyl)-2-(methanesulfonamido)anilino]ethoxy]-3-methyl-1H-indole-2-carboxylic acid
SMILESCc1c(C(=O)O)[nH]c2cc(OCCN(CCO)c3ccccc3NS(C)(=O)=O)ccc12
InChIInChI=1S/C21H25N3O6S/c1-14-16-8-7-15(13-18(16)22-20(14)21(26)27)30-12-10-24(9-11-25)19-6-4-3-5-17(19)23-31(2,28)29/h3-8,13,22-23,25H,9-12H2,1-2H3,(H,26,27)
InChIKeySAUCRWVIBIUJHC-UHFFFAOYSA-N
XLogP2.42
TPSA131.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 52.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 6-[2-[N-(2-hydroxyethyl)-2-(methanesulfonamido)anilino]ethoxy]-3-methyl-1H-indole-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[2-[N-(2-hydroxyethyl)-2-(methanesulfonamido)anilino]ethoxy]-3-methyl-1H-indole-2-carboxylic acid?
The IUPAC name of 6-[2-[N-(2-hydroxyethyl)-2-(methanesulfonamido)anilino]ethoxy]-3-methyl-1H-indole-2-carboxylic acid (CID 66911821) is 6-[2-[N-(2-hydroxyethyl)-2-(methanesulfonamido)anilino]ethoxy]-3-methyl-1H-indole-2-carboxylic acid.
What is the SMILES notation for 6-[2-[N-(2-hydroxyethyl)-2-(methanesulfonamido)anilino]ethoxy]-3-methyl-1H-indole-2-carboxylic acid?
The canonical SMILES for 6-[2-[N-(2-hydroxyethyl)-2-(methanesulfonamido)anilino]ethoxy]-3-methyl-1H-indole-2-carboxylic acid is Cc1c(C(=O)O)[nH]c2cc(OCCN(CCO)c3ccccc3NS(C)(=O)=O)ccc12.
What is the InChIKey of 6-[2-[N-(2-hydroxyethyl)-2-(methanesulfonamido)anilino]ethoxy]-3-methyl-1H-indole-2-carboxylic acid?
The InChIKey is SAUCRWVIBIUJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O6S/c1-14-16-8-7-15(13-18(16)22-20(14)21(26)27)30-12-10-24(9-11-25)19-6-4-3-5-17(19)23-31(2,28)29/h3-8,13,22-23,25H,9-12H2,1-2H3,(H,26,27).
What are the key properties of 6-[2-[N-(2-hydroxyethyl)-2-(methanesulfonamido)anilino]ethoxy]-3-methyl-1H-indole-2-carboxylic acid?
6-[2-[N-(2-hydroxyethyl)-2-(methanesulfonamido)anilino]ethoxy]-3-methyl-1H-indole-2-carboxylic acid has a molecular weight of 447.51 g/mol, XLogP of 2.42, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[N-(2-hydroxyethyl)-2-(methanesulfonamido)anilino]ethoxy]-3-methyl-1H-indole-2-carboxylic acid is sourced from PubChem (CID 66911821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).