benzenesulfonic acid;(2S)-3-(1H-indol-3-yl)-2-(2-methyl-1,3-dihydroisoindol-2-ium-2-yl)propan-1-ol

C26H29N2O4S+ — CID 3246067

IUPACbenzenesulfonic acid;(2S)-3-(1H-indol-3-yl)-2-(2-methyl-1,3-dihydroisoindol-2-ium-2-yl)propan-1-ol
SMILESC[N+]1([C@H](CO)Cc2c[nH]c3ccccc23)Cc2ccccc2C1.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C20H23N2O.C6H6O3S/c1-22(12-15-6-2-3-7-16(15)13-22)18(14-23)10-17-11-21-20-9-5-4-8-19(17)20;7-10(8,9)6-4-2-1-3-5-6/h2-9,11,18,21,23H,10,12-14H2,1H3;1-5H,(H,7,8,9)/q+1;/t18-;/m0./s1
InChIKeySITXDZZLKYHOOV-FERBBOLQSA-N
MW465.60 g/mol
LogP4.16
Rot. Bonds5

About benzenesulfonic acid;(2S)-3-(1H-indol-3-yl)-2-(2-methyl-1,3-dihydroisoindol-2-ium-2-yl)propan-1-ol

benzenesulfonic acid;(2S)-3-(1H-indol-3-yl)-2-(2-methyl-1,3-dihydroisoindol-2-ium-2-yl)propan-1-ol (PubChem CID 3246067) has the molecular formula C26H29N2O4S+ and a molecular weight of 465.60 g/mol. Its IUPAC name is benzenesulfonic acid;(2S)-3-(1H-indol-3-yl)-2-(2-methyl-1,3-dihydroisoindol-2-ium-2-yl)propan-1-ol.

Molecular Properties

Compound Namebenzenesulfonic acid;(2S)-3-(1H-indol-3-yl)-2-(2-methyl-1,3-dihydroisoindol-2-ium-2-yl)propan-1-ol
PubChem CID3246067
Molecular FormulaC26H29N2O4S+
Molecular Weight465.60 g/mol
Exact Mass465.18
IUPAC Namebenzenesulfonic acid;(2S)-3-(1H-indol-3-yl)-2-(2-methyl-1,3-dihydroisoindol-2-ium-2-yl)propan-1-ol
SMILESC[N+]1([C@H](CO)Cc2c[nH]c3ccccc23)Cc2ccccc2C1.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C20H23N2O.C6H6O3S/c1-22(12-15-6-2-3-7-16(15)13-22)18(14-23)10-17-11-21-20-9-5-4-8-19(17)20;7-10(8,9)6-4-2-1-3-5-6/h2-9,11,18,21,23H,10,12-14H2,1H3;1-5H,(H,7,8,9)/q+1;/t18-;/m0./s1
InChIKeySITXDZZLKYHOOV-FERBBOLQSA-N
XLogP4.16
TPSA90.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.60
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze benzenesulfonic acid;(2S)-3-(1H-indol-3-yl)-2-(2-methyl-1,3-dihydroisoindol-2-ium-2-yl)propan-1-ol 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 benzenesulfonic acid;(2S)-3-(1H-indol-3-yl)-2-(2-methyl-1,3-dihydroisoindol-2-ium-2-yl)propan-1-ol?
The IUPAC name of benzenesulfonic acid;(2S)-3-(1H-indol-3-yl)-2-(2-methyl-1,3-dihydroisoindol-2-ium-2-yl)propan-1-ol (CID 3246067) is benzenesulfonic acid;(2S)-3-(1H-indol-3-yl)-2-(2-methyl-1,3-dihydroisoindol-2-ium-2-yl)propan-1-ol.
What is the SMILES notation for benzenesulfonic acid;(2S)-3-(1H-indol-3-yl)-2-(2-methyl-1,3-dihydroisoindol-2-ium-2-yl)propan-1-ol?
The canonical SMILES for benzenesulfonic acid;(2S)-3-(1H-indol-3-yl)-2-(2-methyl-1,3-dihydroisoindol-2-ium-2-yl)propan-1-ol is C[N+]1([C@H](CO)Cc2c[nH]c3ccccc23)Cc2ccccc2C1.O=S(=O)(O)c1ccccc1.
What is the InChIKey of benzenesulfonic acid;(2S)-3-(1H-indol-3-yl)-2-(2-methyl-1,3-dihydroisoindol-2-ium-2-yl)propan-1-ol?
The InChIKey is SITXDZZLKYHOOV-FERBBOLQSA-N. The full InChI is InChI=1S/C20H23N2O.C6H6O3S/c1-22(12-15-6-2-3-7-16(15)13-22)18(14-23)10-17-11-21-20-9-5-4-8-19(17)20;7-10(8,9)6-4-2-1-3-5-6/h2-9,11,18,21,23H,10,12-14H2,1H3;1-5H,(H,7,8,9)/q+1;/t18-;/m0./s1.
What are the key properties of benzenesulfonic acid;(2S)-3-(1H-indol-3-yl)-2-(2-methyl-1,3-dihydroisoindol-2-ium-2-yl)propan-1-ol?
benzenesulfonic acid;(2S)-3-(1H-indol-3-yl)-2-(2-methyl-1,3-dihydroisoindol-2-ium-2-yl)propan-1-ol has a molecular weight of 465.60 g/mol, XLogP of 4.16, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonic acid;(2S)-3-(1H-indol-3-yl)-2-(2-methyl-1,3-dihydroisoindol-2-ium-2-yl)propan-1-ol is sourced from PubChem (CID 3246067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).