5-[2-[N-(2-hydroxyethyl)-2-(methanesulfonamido)anilino]ethoxy]-3-methyl-1H-indole-2-carboxylic acid

C21H25N3O6S — CID 66911918

IUPAC5-[2-[N-(2-hydroxyethyl)-2-(methanesulfonamido)anilino]ethoxy]-3-methyl-1H-indole-2-carboxylic acid
SMILESCc1c(C(=O)O)[nH]c2ccc(OCCN(CCO)c3ccccc3NS(C)(=O)=O)cc12
InChIInChI=1S/C21H25N3O6S/c1-14-16-13-15(7-8-17(16)22-20(14)21(26)27)30-12-10-24(9-11-25)19-6-4-3-5-18(19)23-31(2,28)29/h3-8,13,22-23,25H,9-12H2,1-2H3,(H,26,27)
InChIKeyUHXLPAKQPLLKRO-UHFFFAOYSA-N
MW447.51 g/mol
LogP2.42
Rot. Bonds10

About 5-[2-[N-(2-hydroxyethyl)-2-(methanesulfonamido)anilino]ethoxy]-3-methyl-1H-indole-2-carboxylic acid

5-[2-[N-(2-hydroxyethyl)-2-(methanesulfonamido)anilino]ethoxy]-3-methyl-1H-indole-2-carboxylic acid (PubChem CID 66911918) has the molecular formula C21H25N3O6S and a molecular weight of 447.51 g/mol. Its IUPAC name is 5-[2-[N-(2-hydroxyethyl)-2-(methanesulfonamido)anilino]ethoxy]-3-methyl-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-[N-(2-hydroxyethyl)-2-(methanesulfonamido)anilino]ethoxy]-3-methyl-1H-indole-2-carboxylic acid
PubChem CID66911918
Molecular FormulaC21H25N3O6S
Molecular Weight447.51 g/mol
Exact Mass447.15
IUPAC Name5-[2-[N-(2-hydroxyethyl)-2-(methanesulfonamido)anilino]ethoxy]-3-methyl-1H-indole-2-carboxylic acid
SMILESCc1c(C(=O)O)[nH]c2ccc(OCCN(CCO)c3ccccc3NS(C)(=O)=O)cc12
InChIInChI=1S/C21H25N3O6S/c1-14-16-13-15(7-8-17(16)22-20(14)21(26)27)30-12-10-24(9-11-25)19-6-4-3-5-18(19)23-31(2,28)29/h3-8,13,22-23,25H,9-12H2,1-2H3,(H,26,27)
InChIKeyUHXLPAKQPLLKRO-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'}

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Related Compounds

6-[2-[N-(2-hydroxyethyl)-2-(methanesulfonamido)anilino]ethoxy]-3-methyl-1H-indole-2-carboxylic acid
CID 66911821
2-[6-[2-[N-(2-hydroxyethyl)-2-(methanesulfonamido)anilino]ethoxy]-2-methyl-1H-indol-3-yl]acetic acid
CID 66911897
2-[6-[2-[N-(2-hydroxyethyl)-2-(methanesulfonamido)anilino]ethoxy]-2-methyl-1-benzofuran-3-yl]butanoic acid
CID 69062077
1-(3-methyl-5-phenylmethoxy-1H-indol-2-yl)propan-1-one
CID 143156217
5-[2-[(2-carboxybenzoyl)amino]ethoxy]-3-[2-[(2-carboxybenzoyl)amino]ethyl]-1H-indole-2-carboxylic acid
CID 15140322
ethyl [5-[2-[[(2R)-2-hydroxy-2-[3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]-3-methyl-1H-indol-2-yl] carbonate
CID 66911906
N-bromo-N-[2-[2-(9H-carbazol-2-yloxy)ethylamino]phenyl]methanesulfonamide
CID 141028549
ethyl 5-ethoxy-3-methyl-1H-indole-2-carboxylate
CID 4777692
N-methylsulfonyl-3-[3-(3-phenoxyphenoxy)propyl]-1H-indole-2-carboxamide
CID 90083863
N-[5-[2-[benzyl-[2-(9H-carbazol-2-yloxy)ethyl]amino]-1-hydroxyethyl]-2-chlorophenyl]methanesulfonamide;ethane
CID 142048383
N-benzyl-N-ethyl-5-methoxy-3-methyl-1H-indole-2-carboxamide
CID 4971091
N-[3-[benzyl-[[4-[3-(3-bromopropoxy)phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide
CID 18512211

Frequently Asked Questions

What is the IUPAC name of 5-[2-[N-(2-hydroxyethyl)-2-(methanesulfonamido)anilino]ethoxy]-3-methyl-1H-indole-2-carboxylic acid?
The IUPAC name of 5-[2-[N-(2-hydroxyethyl)-2-(methanesulfonamido)anilino]ethoxy]-3-methyl-1H-indole-2-carboxylic acid (CID 66911918) is 5-[2-[N-(2-hydroxyethyl)-2-(methanesulfonamido)anilino]ethoxy]-3-methyl-1H-indole-2-carboxylic acid.
What is the SMILES notation for 5-[2-[N-(2-hydroxyethyl)-2-(methanesulfonamido)anilino]ethoxy]-3-methyl-1H-indole-2-carboxylic acid?
The canonical SMILES for 5-[2-[N-(2-hydroxyethyl)-2-(methanesulfonamido)anilino]ethoxy]-3-methyl-1H-indole-2-carboxylic acid is Cc1c(C(=O)O)[nH]c2ccc(OCCN(CCO)c3ccccc3NS(C)(=O)=O)cc12.
What is the InChIKey of 5-[2-[N-(2-hydroxyethyl)-2-(methanesulfonamido)anilino]ethoxy]-3-methyl-1H-indole-2-carboxylic acid?
The InChIKey is UHXLPAKQPLLKRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O6S/c1-14-16-13-15(7-8-17(16)22-20(14)21(26)27)30-12-10-24(9-11-25)19-6-4-3-5-18(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 5-[2-[N-(2-hydroxyethyl)-2-(methanesulfonamido)anilino]ethoxy]-3-methyl-1H-indole-2-carboxylic acid?
5-[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 5-[2-[N-(2-hydroxyethyl)-2-(methanesulfonamido)anilino]ethoxy]-3-methyl-1H-indole-2-carboxylic acid is sourced from PubChem (CID 66911918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).