3-anilino-4-[1-[3-(benzenesulfonyl)propyl]indol-3-yl]pyrrole-2,5-dione

C27H23N3O4S — CID 70205420

IUPAC3-anilino-4-[1-[3-(benzenesulfonyl)propyl]indol-3-yl]pyrrole-2,5-dione
SMILESO=C1NC(=O)C(c2cn(CCCS(=O)(=O)c3ccccc3)c3ccccc23)=C1Nc1ccccc1
InChIInChI=1S/C27H23N3O4S/c31-26-24(25(27(32)29-26)28-19-10-3-1-4-11-19)22-18-30(23-15-8-7-14-21(22)23)16-9-17-35(33,34)20-12-5-2-6-13-20/h1-8,10-15,18H,9,16-17H2,(H2,28,29,31,32)
InChIKeyZAXHDFVNNFSKGJ-UHFFFAOYSA-N
MW485.57 g/mol
LogP3.98
Rot. Bonds8

About 3-anilino-4-[1-[3-(benzenesulfonyl)propyl]indol-3-yl]pyrrole-2,5-dione

3-anilino-4-[1-[3-(benzenesulfonyl)propyl]indol-3-yl]pyrrole-2,5-dione (PubChem CID 70205420) has the molecular formula C27H23N3O4S and a molecular weight of 485.57 g/mol. Its IUPAC name is 3-anilino-4-[1-[3-(benzenesulfonyl)propyl]indol-3-yl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-anilino-4-[1-[3-(benzenesulfonyl)propyl]indol-3-yl]pyrrole-2,5-dione
PubChem CID70205420
Molecular FormulaC27H23N3O4S
Molecular Weight485.57 g/mol
Exact Mass485.14
IUPAC Name3-anilino-4-[1-[3-(benzenesulfonyl)propyl]indol-3-yl]pyrrole-2,5-dione
SMILESO=C1NC(=O)C(c2cn(CCCS(=O)(=O)c3ccccc3)c3ccccc23)=C1Nc1ccccc1
InChIInChI=1S/C27H23N3O4S/c31-26-24(25(27(32)29-26)28-19-10-3-1-4-11-19)22-18-30(23-15-8-7-14-21(22)23)16-9-17-35(33,34)20-12-5-2-6-13-20/h1-8,10-15,18H,9,16-17H2,(H2,28,29,31,32)
InChIKeyZAXHDFVNNFSKGJ-UHFFFAOYSA-N
XLogP3.98
TPSA97.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.57
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-anilino-4-[1-[3-(benzenesulfonyl)propyl]indol-3-yl]pyrrole-2,5-dione?
The IUPAC name of 3-anilino-4-[1-[3-(benzenesulfonyl)propyl]indol-3-yl]pyrrole-2,5-dione (CID 70205420) is 3-anilino-4-[1-[3-(benzenesulfonyl)propyl]indol-3-yl]pyrrole-2,5-dione.
What is the SMILES notation for 3-anilino-4-[1-[3-(benzenesulfonyl)propyl]indol-3-yl]pyrrole-2,5-dione?
The canonical SMILES for 3-anilino-4-[1-[3-(benzenesulfonyl)propyl]indol-3-yl]pyrrole-2,5-dione is O=C1NC(=O)C(c2cn(CCCS(=O)(=O)c3ccccc3)c3ccccc23)=C1Nc1ccccc1.
What is the InChIKey of 3-anilino-4-[1-[3-(benzenesulfonyl)propyl]indol-3-yl]pyrrole-2,5-dione?
The InChIKey is ZAXHDFVNNFSKGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O4S/c31-26-24(25(27(32)29-26)28-19-10-3-1-4-11-19)22-18-30(23-15-8-7-14-21(22)23)16-9-17-35(33,34)20-12-5-2-6-13-20/h1-8,10-15,18H,9,16-17H2,(H2,28,29,31,32).
What are the key properties of 3-anilino-4-[1-[3-(benzenesulfonyl)propyl]indol-3-yl]pyrrole-2,5-dione?
3-anilino-4-[1-[3-(benzenesulfonyl)propyl]indol-3-yl]pyrrole-2,5-dione has a molecular weight of 485.57 g/mol, XLogP of 3.98, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilino-4-[1-[3-(benzenesulfonyl)propyl]indol-3-yl]pyrrole-2,5-dione is sourced from PubChem (CID 70205420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).