3-[3-(1,2-dihydroxyethyl)-3-hydroxyindol-2-yl]-N,N-dimethyl-2-oxo-1,3-dihydroindole-5-sulfonamide

C20H21N3O6S — CID 91898888

IUPAC3-[3-(1,2-dihydroxyethyl)-3-hydroxyindol-2-yl]-N,N-dimethyl-2-oxo-1,3-dihydroindole-5-sulfonamide
SMILESCN(C)S(=O)(=O)c1ccc2c(c1)C(C1=Nc3ccccc3C1(O)C(O)CO)C(=O)N2
InChIInChI=1S/C20H21N3O6S/c1-23(2)30(28,29)11-7-8-14-12(9-11)17(19(26)22-14)18-20(27,16(25)10-24)13-5-3-4-6-15(13)21-18/h3-9,16-17,24-25,27H,10H2,1-2H3,(H,22,26)
InChIKeyAENRCRTWVVCMEQ-UHFFFAOYSA-N
MW431.47 g/mol
LogP0.30
Rot. Bonds5

About 3-[3-(1,2-dihydroxyethyl)-3-hydroxyindol-2-yl]-N,N-dimethyl-2-oxo-1,3-dihydroindole-5-sulfonamide

3-[3-(1,2-dihydroxyethyl)-3-hydroxyindol-2-yl]-N,N-dimethyl-2-oxo-1,3-dihydroindole-5-sulfonamide (PubChem CID 91898888) has the molecular formula C20H21N3O6S and a molecular weight of 431.47 g/mol. Its IUPAC name is 3-[3-(1,2-dihydroxyethyl)-3-hydroxyindol-2-yl]-N,N-dimethyl-2-oxo-1,3-dihydroindole-5-sulfonamide.

Molecular Properties

Compound Name3-[3-(1,2-dihydroxyethyl)-3-hydroxyindol-2-yl]-N,N-dimethyl-2-oxo-1,3-dihydroindole-5-sulfonamide
PubChem CID91898888
Molecular FormulaC20H21N3O6S
Molecular Weight431.47 g/mol
Exact Mass431.12
IUPAC Name3-[3-(1,2-dihydroxyethyl)-3-hydroxyindol-2-yl]-N,N-dimethyl-2-oxo-1,3-dihydroindole-5-sulfonamide
SMILESCN(C)S(=O)(=O)c1ccc2c(c1)C(C1=Nc3ccccc3C1(O)C(O)CO)C(=O)N2
InChIInChI=1S/C20H21N3O6S/c1-23(2)30(28,29)11-7-8-14-12(9-11)17(19(26)22-14)18-20(27,16(25)10-24)13-5-3-4-6-15(13)21-18/h3-9,16-17,24-25,27H,10H2,1-2H3,(H,22,26)
InChIKeyAENRCRTWVVCMEQ-UHFFFAOYSA-N
XLogP0.30
TPSA139.53 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 50.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 3-[3-(1,2-dihydroxyethyl)-3-hydroxyindol-2-yl]-N,N-dimethyl-2-oxo-1,3-dihydroindole-5-sulfonamide 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 3-[3-(1,2-dihydroxyethyl)-3-hydroxyindol-2-yl]-N,N-dimethyl-2-oxo-1,3-dihydroindole-5-sulfonamide?
The IUPAC name of 3-[3-(1,2-dihydroxyethyl)-3-hydroxyindol-2-yl]-N,N-dimethyl-2-oxo-1,3-dihydroindole-5-sulfonamide (CID 91898888) is 3-[3-(1,2-dihydroxyethyl)-3-hydroxyindol-2-yl]-N,N-dimethyl-2-oxo-1,3-dihydroindole-5-sulfonamide.
What is the SMILES notation for 3-[3-(1,2-dihydroxyethyl)-3-hydroxyindol-2-yl]-N,N-dimethyl-2-oxo-1,3-dihydroindole-5-sulfonamide?
The canonical SMILES for 3-[3-(1,2-dihydroxyethyl)-3-hydroxyindol-2-yl]-N,N-dimethyl-2-oxo-1,3-dihydroindole-5-sulfonamide is CN(C)S(=O)(=O)c1ccc2c(c1)C(C1=Nc3ccccc3C1(O)C(O)CO)C(=O)N2.
What is the InChIKey of 3-[3-(1,2-dihydroxyethyl)-3-hydroxyindol-2-yl]-N,N-dimethyl-2-oxo-1,3-dihydroindole-5-sulfonamide?
The InChIKey is AENRCRTWVVCMEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O6S/c1-23(2)30(28,29)11-7-8-14-12(9-11)17(19(26)22-14)18-20(27,16(25)10-24)13-5-3-4-6-15(13)21-18/h3-9,16-17,24-25,27H,10H2,1-2H3,(H,22,26).
What are the key properties of 3-[3-(1,2-dihydroxyethyl)-3-hydroxyindol-2-yl]-N,N-dimethyl-2-oxo-1,3-dihydroindole-5-sulfonamide?
3-[3-(1,2-dihydroxyethyl)-3-hydroxyindol-2-yl]-N,N-dimethyl-2-oxo-1,3-dihydroindole-5-sulfonamide has a molecular weight of 431.47 g/mol, XLogP of 0.30, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,2-dihydroxyethyl)-3-hydroxyindol-2-yl]-N,N-dimethyl-2-oxo-1,3-dihydroindole-5-sulfonamide is sourced from PubChem (CID 91898888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).