2-[[2-methoxy-4-(4-phenyl-2,3-dihydroindole-1-carbonyl)phenyl]methylamino]ethanesulfonamide

C25H27N3O4S — CID 175168661

IUPAC2-[[2-methoxy-4-(4-phenyl-2,3-dihydroindole-1-carbonyl)phenyl]methylamino]ethanesulfonamide
SMILESCOc1cc(C(=O)N2CCc3c(-c4ccccc4)cccc32)ccc1CNCCS(N)(=O)=O
InChIInChI=1S/C25H27N3O4S/c1-32-24-16-19(10-11-20(24)17-27-13-15-33(26,30)31)25(29)28-14-12-22-21(8-5-9-23(22)28)18-6-3-2-4-7-18/h2-11,16,27H,12-15,17H2,1H3,(H2,26,30,31)
InChIKeyAITRLBRLEFCZKY-UHFFFAOYSA-N
MW465.58 g/mol
LogP2.94
Rot. Bonds8

About 2-[[2-methoxy-4-(4-phenyl-2,3-dihydroindole-1-carbonyl)phenyl]methylamino]ethanesulfonamide

2-[[2-methoxy-4-(4-phenyl-2,3-dihydroindole-1-carbonyl)phenyl]methylamino]ethanesulfonamide (PubChem CID 175168661) has the molecular formula C25H27N3O4S and a molecular weight of 465.58 g/mol. Its IUPAC name is 2-[[2-methoxy-4-(4-phenyl-2,3-dihydroindole-1-carbonyl)phenyl]methylamino]ethanesulfonamide.

Molecular Properties

Compound Name2-[[2-methoxy-4-(4-phenyl-2,3-dihydroindole-1-carbonyl)phenyl]methylamino]ethanesulfonamide
PubChem CID175168661
Molecular FormulaC25H27N3O4S
Molecular Weight465.58 g/mol
Exact Mass465.17
IUPAC Name2-[[2-methoxy-4-(4-phenyl-2,3-dihydroindole-1-carbonyl)phenyl]methylamino]ethanesulfonamide
SMILESCOc1cc(C(=O)N2CCc3c(-c4ccccc4)cccc32)ccc1CNCCS(N)(=O)=O
InChIInChI=1S/C25H27N3O4S/c1-32-24-16-19(10-11-20(24)17-27-13-15-33(26,30)31)25(29)28-14-12-22-21(8-5-9-23(22)28)18-6-3-2-4-7-18/h2-11,16,27H,12-15,17H2,1H3,(H2,26,30,31)
InChIKeyAITRLBRLEFCZKY-UHFFFAOYSA-N
XLogP2.94
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-methoxy-4-(4-phenyl-2,3-dihydroindole-1-carbonyl)phenyl]methylamino]ethanesulfonamide?
The IUPAC name of 2-[[2-methoxy-4-(4-phenyl-2,3-dihydroindole-1-carbonyl)phenyl]methylamino]ethanesulfonamide (CID 175168661) is 2-[[2-methoxy-4-(4-phenyl-2,3-dihydroindole-1-carbonyl)phenyl]methylamino]ethanesulfonamide.
What is the SMILES notation for 2-[[2-methoxy-4-(4-phenyl-2,3-dihydroindole-1-carbonyl)phenyl]methylamino]ethanesulfonamide?
The canonical SMILES for 2-[[2-methoxy-4-(4-phenyl-2,3-dihydroindole-1-carbonyl)phenyl]methylamino]ethanesulfonamide is COc1cc(C(=O)N2CCc3c(-c4ccccc4)cccc32)ccc1CNCCS(N)(=O)=O.
What is the InChIKey of 2-[[2-methoxy-4-(4-phenyl-2,3-dihydroindole-1-carbonyl)phenyl]methylamino]ethanesulfonamide?
The InChIKey is AITRLBRLEFCZKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4S/c1-32-24-16-19(10-11-20(24)17-27-13-15-33(26,30)31)25(29)28-14-12-22-21(8-5-9-23(22)28)18-6-3-2-4-7-18/h2-11,16,27H,12-15,17H2,1H3,(H2,26,30,31).
What are the key properties of 2-[[2-methoxy-4-(4-phenyl-2,3-dihydroindole-1-carbonyl)phenyl]methylamino]ethanesulfonamide?
2-[[2-methoxy-4-(4-phenyl-2,3-dihydroindole-1-carbonyl)phenyl]methylamino]ethanesulfonamide has a molecular weight of 465.58 g/mol, XLogP of 2.94, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-methoxy-4-(4-phenyl-2,3-dihydroindole-1-carbonyl)phenyl]methylamino]ethanesulfonamide is sourced from PubChem (CID 175168661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).