[4-[[2-(1-naphthalen-1-ylsulfonylindol-4-yl)oxyethylamino]methyl]phenyl] acetate

C29H26N2O5S — CID 164626757

IUPAC[4-[[2-(1-naphthalen-1-ylsulfonylindol-4-yl)oxyethylamino]methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(CNCCOc2cccc3c2ccn3S(=O)(=O)c2cccc3ccccc23)cc1
InChIInChI=1S/C29H26N2O5S/c1-21(32)36-24-14-12-22(13-15-24)20-30-17-19-35-28-10-5-9-27-26(28)16-18-31(27)37(33,34)29-11-4-7-23-6-2-3-8-25(23)29/h2-16,18,30H,17,19-20H2,1H3
InChIKeyVOGBRQUNKLLWPV-UHFFFAOYSA-N
MW514.60 g/mol
LogP5.13
Rot. Bonds9

About [4-[[2-(1-naphthalen-1-ylsulfonylindol-4-yl)oxyethylamino]methyl]phenyl] acetate

[4-[[2-(1-naphthalen-1-ylsulfonylindol-4-yl)oxyethylamino]methyl]phenyl] acetate (PubChem CID 164626757) has the molecular formula C29H26N2O5S and a molecular weight of 514.60 g/mol. Its IUPAC name is [4-[[2-(1-naphthalen-1-ylsulfonylindol-4-yl)oxyethylamino]methyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[[2-(1-naphthalen-1-ylsulfonylindol-4-yl)oxyethylamino]methyl]phenyl] acetate
PubChem CID164626757
Molecular FormulaC29H26N2O5S
Molecular Weight514.60 g/mol
Exact Mass514.16
IUPAC Name[4-[[2-(1-naphthalen-1-ylsulfonylindol-4-yl)oxyethylamino]methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(CNCCOc2cccc3c2ccn3S(=O)(=O)c2cccc3ccccc23)cc1
InChIInChI=1S/C29H26N2O5S/c1-21(32)36-24-14-12-22(13-15-24)20-30-17-19-35-28-10-5-9-27-26(28)16-18-31(27)37(33,34)29-11-4-7-23-6-2-3-8-25(23)29/h2-16,18,30H,17,19-20H2,1H3
InChIKeyVOGBRQUNKLLWPV-UHFFFAOYSA-N
XLogP5.13
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.60
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[[2-(1-naphthalen-1-ylsulfonylindol-4-yl)oxyethylamino]methyl]phenyl] acetate?
The IUPAC name of [4-[[2-(1-naphthalen-1-ylsulfonylindol-4-yl)oxyethylamino]methyl]phenyl] acetate (CID 164626757) is [4-[[2-(1-naphthalen-1-ylsulfonylindol-4-yl)oxyethylamino]methyl]phenyl] acetate.
What is the SMILES notation for [4-[[2-(1-naphthalen-1-ylsulfonylindol-4-yl)oxyethylamino]methyl]phenyl] acetate?
The canonical SMILES for [4-[[2-(1-naphthalen-1-ylsulfonylindol-4-yl)oxyethylamino]methyl]phenyl] acetate is CC(=O)Oc1ccc(CNCCOc2cccc3c2ccn3S(=O)(=O)c2cccc3ccccc23)cc1.
What is the InChIKey of [4-[[2-(1-naphthalen-1-ylsulfonylindol-4-yl)oxyethylamino]methyl]phenyl] acetate?
The InChIKey is VOGBRQUNKLLWPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O5S/c1-21(32)36-24-14-12-22(13-15-24)20-30-17-19-35-28-10-5-9-27-26(28)16-18-31(27)37(33,34)29-11-4-7-23-6-2-3-8-25(23)29/h2-16,18,30H,17,19-20H2,1H3.
What are the key properties of [4-[[2-(1-naphthalen-1-ylsulfonylindol-4-yl)oxyethylamino]methyl]phenyl] acetate?
[4-[[2-(1-naphthalen-1-ylsulfonylindol-4-yl)oxyethylamino]methyl]phenyl] acetate has a molecular weight of 514.60 g/mol, XLogP of 5.13, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-(1-naphthalen-1-ylsulfonylindol-4-yl)oxyethylamino]methyl]phenyl] acetate is sourced from PubChem (CID 164626757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).