[3-[3-(1,3-dioxoisoindol-2-yl)propyl]-1-methylindol-5-yl]methanesulfonamide

C21H21N3O4S — CID 70378763

IUPAC[3-[3-(1,3-dioxoisoindol-2-yl)propyl]-1-methylindol-5-yl]methanesulfonamide
SMILESCn1cc(CCCN2C(=O)c3ccccc3C2=O)c2cc(CS(N)(=O)=O)ccc21
InChIInChI=1S/C21H21N3O4S/c1-23-12-15(18-11-14(8-9-19(18)23)13-29(22,27)28)5-4-10-24-20(25)16-6-2-3-7-17(16)21(24)26/h2-3,6-9,11-12H,4-5,10,13H2,1H3,(H2,22,27,28)
InChIKeyOJQURVQPRFCSSJ-UHFFFAOYSA-N
MW411.48 g/mol
LogP2.20
Rot. Bonds6

About [3-[3-(1,3-dioxoisoindol-2-yl)propyl]-1-methylindol-5-yl]methanesulfonamide

[3-[3-(1,3-dioxoisoindol-2-yl)propyl]-1-methylindol-5-yl]methanesulfonamide (PubChem CID 70378763) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is [3-[3-(1,3-dioxoisoindol-2-yl)propyl]-1-methylindol-5-yl]methanesulfonamide.

Molecular Properties

Compound Name[3-[3-(1,3-dioxoisoindol-2-yl)propyl]-1-methylindol-5-yl]methanesulfonamide
PubChem CID70378763
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Name[3-[3-(1,3-dioxoisoindol-2-yl)propyl]-1-methylindol-5-yl]methanesulfonamide
SMILESCn1cc(CCCN2C(=O)c3ccccc3C2=O)c2cc(CS(N)(=O)=O)ccc21
InChIInChI=1S/C21H21N3O4S/c1-23-12-15(18-11-14(8-9-19(18)23)13-29(22,27)28)5-4-10-24-20(25)16-6-2-3-7-17(16)21(24)26/h2-3,6-9,11-12H,4-5,10,13H2,1H3,(H2,22,27,28)
InChIKeyOJQURVQPRFCSSJ-UHFFFAOYSA-N
XLogP2.20
TPSA102.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[3-(1,3-dioxoisoindol-2-yl)propyl]-1-methylindol-5-yl]methanesulfonamide?
The IUPAC name of [3-[3-(1,3-dioxoisoindol-2-yl)propyl]-1-methylindol-5-yl]methanesulfonamide (CID 70378763) is [3-[3-(1,3-dioxoisoindol-2-yl)propyl]-1-methylindol-5-yl]methanesulfonamide.
What is the SMILES notation for [3-[3-(1,3-dioxoisoindol-2-yl)propyl]-1-methylindol-5-yl]methanesulfonamide?
The canonical SMILES for [3-[3-(1,3-dioxoisoindol-2-yl)propyl]-1-methylindol-5-yl]methanesulfonamide is Cn1cc(CCCN2C(=O)c3ccccc3C2=O)c2cc(CS(N)(=O)=O)ccc21.
What is the InChIKey of [3-[3-(1,3-dioxoisoindol-2-yl)propyl]-1-methylindol-5-yl]methanesulfonamide?
The InChIKey is OJQURVQPRFCSSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-23-12-15(18-11-14(8-9-19(18)23)13-29(22,27)28)5-4-10-24-20(25)16-6-2-3-7-17(16)21(24)26/h2-3,6-9,11-12H,4-5,10,13H2,1H3,(H2,22,27,28).
What are the key properties of [3-[3-(1,3-dioxoisoindol-2-yl)propyl]-1-methylindol-5-yl]methanesulfonamide?
[3-[3-(1,3-dioxoisoindol-2-yl)propyl]-1-methylindol-5-yl]methanesulfonamide has a molecular weight of 411.48 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(1,3-dioxoisoindol-2-yl)propyl]-1-methylindol-5-yl]methanesulfonamide is sourced from PubChem (CID 70378763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).