bis(2-[2-[5-[(dimethylsulfamoylamino)methyl]-1H-indol-3-yl]ethyl]-1,3-dioxoisoindole);hydrate

C42H46N8O9S2 — CID 70432311

IUPACbis(2-[2-[5-[(dimethylsulfamoylamino)methyl]-1H-indol-3-yl]ethyl]-1,3-dioxoisoindole);hydrate
SMILESCN(C)S(=O)(=O)NCc1ccc2[nH]cc(CCN3C(=O)c4ccccc4C3=O)c2c1.CN(C)S(=O)(=O)NCc1ccc2[nH]cc(CCN3C(=O)c4ccccc4C3=O)c2c1.O
InChIInChI=1S/2C21H22N4O4S.H2O/c2*1-24(2)30(28,29)23-12-14-7-8-19-18(11-14)15(13-22-19)9-10-25-20(26)16-5-3-4-6-17(16)21(25)27;/h2*3-8,11,13,22-23H,9-10,12H2,1-2H3;1H2
InChIKeySFBVIKLULPDROT-UHFFFAOYSA-N
MW871.01 g/mol
LogP2.98
Rot. Bonds14

About bis(2-[2-[5-[(dimethylsulfamoylamino)methyl]-1H-indol-3-yl]ethyl]-1,3-dioxoisoindole);hydrate

bis(2-[2-[5-[(dimethylsulfamoylamino)methyl]-1H-indol-3-yl]ethyl]-1,3-dioxoisoindole);hydrate (PubChem CID 70432311) has the molecular formula C42H46N8O9S2 and a molecular weight of 871.01 g/mol. Its IUPAC name is bis(2-[2-[5-[(dimethylsulfamoylamino)methyl]-1H-indol-3-yl]ethyl]-1,3-dioxoisoindole);hydrate.

Molecular Properties

Compound Namebis(2-[2-[5-[(dimethylsulfamoylamino)methyl]-1H-indol-3-yl]ethyl]-1,3-dioxoisoindole);hydrate
PubChem CID70432311
Molecular FormulaC42H46N8O9S2
Molecular Weight871.01 g/mol
Exact Mass870.28
IUPAC Namebis(2-[2-[5-[(dimethylsulfamoylamino)methyl]-1H-indol-3-yl]ethyl]-1,3-dioxoisoindole);hydrate
SMILESCN(C)S(=O)(=O)NCc1ccc2[nH]cc(CCN3C(=O)c4ccccc4C3=O)c2c1.CN(C)S(=O)(=O)NCc1ccc2[nH]cc(CCN3C(=O)c4ccccc4C3=O)c2c1.O
InChIInChI=1S/2C21H22N4O4S.H2O/c2*1-24(2)30(28,29)23-12-14-7-8-19-18(11-14)15(13-22-19)9-10-25-20(26)16-5-3-4-6-17(16)21(25)27;/h2*3-8,11,13,22-23H,9-10,12H2,1-2H3;1H2
InChIKeySFBVIKLULPDROT-UHFFFAOYSA-N
XLogP2.98
TPSA236.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500871.01
LogP ≤ 52.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze bis(2-[2-[5-[(dimethylsulfamoylamino)methyl]-1H-indol-3-yl]ethyl]-1,3-dioxoisoindole);hydrate 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 bis(2-[2-[5-[(dimethylsulfamoylamino)methyl]-1H-indol-3-yl]ethyl]-1,3-dioxoisoindole);hydrate?
The IUPAC name of bis(2-[2-[5-[(dimethylsulfamoylamino)methyl]-1H-indol-3-yl]ethyl]-1,3-dioxoisoindole);hydrate (CID 70432311) is bis(2-[2-[5-[(dimethylsulfamoylamino)methyl]-1H-indol-3-yl]ethyl]-1,3-dioxoisoindole);hydrate.
What is the SMILES notation for bis(2-[2-[5-[(dimethylsulfamoylamino)methyl]-1H-indol-3-yl]ethyl]-1,3-dioxoisoindole);hydrate?
The canonical SMILES for bis(2-[2-[5-[(dimethylsulfamoylamino)methyl]-1H-indol-3-yl]ethyl]-1,3-dioxoisoindole);hydrate is CN(C)S(=O)(=O)NCc1ccc2[nH]cc(CCN3C(=O)c4ccccc4C3=O)c2c1.CN(C)S(=O)(=O)NCc1ccc2[nH]cc(CCN3C(=O)c4ccccc4C3=O)c2c1.O.
What is the InChIKey of bis(2-[2-[5-[(dimethylsulfamoylamino)methyl]-1H-indol-3-yl]ethyl]-1,3-dioxoisoindole);hydrate?
The InChIKey is SFBVIKLULPDROT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H22N4O4S.H2O/c2*1-24(2)30(28,29)23-12-14-7-8-19-18(11-14)15(13-22-19)9-10-25-20(26)16-5-3-4-6-17(16)21(25)27;/h2*3-8,11,13,22-23H,9-10,12H2,1-2H3;1H2.
What are the key properties of bis(2-[2-[5-[(dimethylsulfamoylamino)methyl]-1H-indol-3-yl]ethyl]-1,3-dioxoisoindole);hydrate?
bis(2-[2-[5-[(dimethylsulfamoylamino)methyl]-1H-indol-3-yl]ethyl]-1,3-dioxoisoindole);hydrate has a molecular weight of 871.01 g/mol, XLogP of 2.98, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[2-[5-[(dimethylsulfamoylamino)methyl]-1H-indol-3-yl]ethyl]-1,3-dioxoisoindole);hydrate is sourced from PubChem (CID 70432311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).