5-bromo-1-(cyclopropanecarbonyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,3-dihydroindole-7-sulfonamide

C21H21BrN2O5S — CID 3242300

IUPAC5-bromo-1-(cyclopropanecarbonyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,3-dihydroindole-7-sulfonamide
SMILESO=C(C1CC1)N1CCc2cc(Br)cc(S(=O)(=O)NCC3COc4ccccc4O3)c21
InChIInChI=1S/C21H21BrN2O5S/c22-15-9-14-7-8-24(21(25)13-5-6-13)20(14)19(10-15)30(26,27)23-11-16-12-28-17-3-1-2-4-18(17)29-16/h1-4,9-10,13,16,23H,5-8,11-12H2
InChIKeyNRSKCFKQWUSEHV-UHFFFAOYSA-N
MW493.38 g/mol
LogP2.87
Rot. Bonds5

About 5-bromo-1-(cyclopropanecarbonyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,3-dihydroindole-7-sulfonamide

5-bromo-1-(cyclopropanecarbonyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,3-dihydroindole-7-sulfonamide (PubChem CID 3242300) has the molecular formula C21H21BrN2O5S and a molecular weight of 493.38 g/mol. Its IUPAC name is 5-bromo-1-(cyclopropanecarbonyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,3-dihydroindole-7-sulfonamide.

Molecular Properties

Compound Name5-bromo-1-(cyclopropanecarbonyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,3-dihydroindole-7-sulfonamide
PubChem CID3242300
Molecular FormulaC21H21BrN2O5S
Molecular Weight493.38 g/mol
Exact Mass492.04
IUPAC Name5-bromo-1-(cyclopropanecarbonyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,3-dihydroindole-7-sulfonamide
SMILESO=C(C1CC1)N1CCc2cc(Br)cc(S(=O)(=O)NCC3COc4ccccc4O3)c21
InChIInChI=1S/C21H21BrN2O5S/c22-15-9-14-7-8-24(21(25)13-5-6-13)20(14)19(10-15)30(26,27)23-11-16-12-28-17-3-1-2-4-18(17)29-16/h1-4,9-10,13,16,23H,5-8,11-12H2
InChIKeyNRSKCFKQWUSEHV-UHFFFAOYSA-N
XLogP2.87
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.38
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-bromo-1-(cyclopropanecarbonyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,3-dihydroindole-7-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 5-bromo-1-(cyclopropanecarbonyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,3-dihydroindole-7-sulfonamide?
The IUPAC name of 5-bromo-1-(cyclopropanecarbonyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,3-dihydroindole-7-sulfonamide (CID 3242300) is 5-bromo-1-(cyclopropanecarbonyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,3-dihydroindole-7-sulfonamide.
What is the SMILES notation for 5-bromo-1-(cyclopropanecarbonyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,3-dihydroindole-7-sulfonamide?
The canonical SMILES for 5-bromo-1-(cyclopropanecarbonyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,3-dihydroindole-7-sulfonamide is O=C(C1CC1)N1CCc2cc(Br)cc(S(=O)(=O)NCC3COc4ccccc4O3)c21.
What is the InChIKey of 5-bromo-1-(cyclopropanecarbonyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,3-dihydroindole-7-sulfonamide?
The InChIKey is NRSKCFKQWUSEHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN2O5S/c22-15-9-14-7-8-24(21(25)13-5-6-13)20(14)19(10-15)30(26,27)23-11-16-12-28-17-3-1-2-4-18(17)29-16/h1-4,9-10,13,16,23H,5-8,11-12H2.
What are the key properties of 5-bromo-1-(cyclopropanecarbonyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,3-dihydroindole-7-sulfonamide?
5-bromo-1-(cyclopropanecarbonyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,3-dihydroindole-7-sulfonamide has a molecular weight of 493.38 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(cyclopropanecarbonyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,3-dihydroindole-7-sulfonamide is sourced from PubChem (CID 3242300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).