[3-[[2-[2-[1-(benzenesulfonyl)indol-4-yl]oxyethylamino]ethylamino]methyl]phenyl] N-ethyl-N-methylcarbamate

C29H34N4O5S — CID 164609469

IUPAC[3-[[2-[2-[1-(benzenesulfonyl)indol-4-yl]oxyethylamino]ethylamino]methyl]phenyl] N-ethyl-N-methylcarbamate
SMILESCCN(C)C(=O)Oc1cccc(CNCCNCCOc2cccc3c2ccn3S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C29H34N4O5S/c1-3-32(2)29(34)38-24-10-7-9-23(21-24)22-31-17-16-30-18-20-37-28-14-8-13-27-26(28)15-19-33(27)39(35,36)25-11-5-4-6-12-25/h4-15,19,21,30-31H,3,16-18,20,22H2,1-2H3
InChIKeyICTMWXFVTKPBCM-UHFFFAOYSA-N
MW550.68 g/mol
LogP4.09
Rot. Bonds13

About [3-[[2-[2-[1-(benzenesulfonyl)indol-4-yl]oxyethylamino]ethylamino]methyl]phenyl] N-ethyl-N-methylcarbamate

[3-[[2-[2-[1-(benzenesulfonyl)indol-4-yl]oxyethylamino]ethylamino]methyl]phenyl] N-ethyl-N-methylcarbamate (PubChem CID 164609469) has the molecular formula C29H34N4O5S and a molecular weight of 550.68 g/mol. Its IUPAC name is [3-[[2-[2-[1-(benzenesulfonyl)indol-4-yl]oxyethylamino]ethylamino]methyl]phenyl] N-ethyl-N-methylcarbamate.

Molecular Properties

Compound Name[3-[[2-[2-[1-(benzenesulfonyl)indol-4-yl]oxyethylamino]ethylamino]methyl]phenyl] N-ethyl-N-methylcarbamate
PubChem CID164609469
Molecular FormulaC29H34N4O5S
Molecular Weight550.68 g/mol
Exact Mass550.22
IUPAC Name[3-[[2-[2-[1-(benzenesulfonyl)indol-4-yl]oxyethylamino]ethylamino]methyl]phenyl] N-ethyl-N-methylcarbamate
SMILESCCN(C)C(=O)Oc1cccc(CNCCNCCOc2cccc3c2ccn3S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C29H34N4O5S/c1-3-32(2)29(34)38-24-10-7-9-23(21-24)22-31-17-16-30-18-20-37-28-14-8-13-27-26(28)15-19-33(27)39(35,36)25-11-5-4-6-12-25/h4-15,19,21,30-31H,3,16-18,20,22H2,1-2H3
InChIKeyICTMWXFVTKPBCM-UHFFFAOYSA-N
XLogP4.09
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.68
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 [3-[[2-[2-[1-(benzenesulfonyl)indol-4-yl]oxyethylamino]ethylamino]methyl]phenyl] N-ethyl-N-methylcarbamate?
The IUPAC name of [3-[[2-[2-[1-(benzenesulfonyl)indol-4-yl]oxyethylamino]ethylamino]methyl]phenyl] N-ethyl-N-methylcarbamate (CID 164609469) is [3-[[2-[2-[1-(benzenesulfonyl)indol-4-yl]oxyethylamino]ethylamino]methyl]phenyl] N-ethyl-N-methylcarbamate.
What is the SMILES notation for [3-[[2-[2-[1-(benzenesulfonyl)indol-4-yl]oxyethylamino]ethylamino]methyl]phenyl] N-ethyl-N-methylcarbamate?
The canonical SMILES for [3-[[2-[2-[1-(benzenesulfonyl)indol-4-yl]oxyethylamino]ethylamino]methyl]phenyl] N-ethyl-N-methylcarbamate is CCN(C)C(=O)Oc1cccc(CNCCNCCOc2cccc3c2ccn3S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of [3-[[2-[2-[1-(benzenesulfonyl)indol-4-yl]oxyethylamino]ethylamino]methyl]phenyl] N-ethyl-N-methylcarbamate?
The InChIKey is ICTMWXFVTKPBCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O5S/c1-3-32(2)29(34)38-24-10-7-9-23(21-24)22-31-17-16-30-18-20-37-28-14-8-13-27-26(28)15-19-33(27)39(35,36)25-11-5-4-6-12-25/h4-15,19,21,30-31H,3,16-18,20,22H2,1-2H3.
What are the key properties of [3-[[2-[2-[1-(benzenesulfonyl)indol-4-yl]oxyethylamino]ethylamino]methyl]phenyl] N-ethyl-N-methylcarbamate?
[3-[[2-[2-[1-(benzenesulfonyl)indol-4-yl]oxyethylamino]ethylamino]methyl]phenyl] N-ethyl-N-methylcarbamate has a molecular weight of 550.68 g/mol, XLogP of 4.09, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-[2-[1-(benzenesulfonyl)indol-4-yl]oxyethylamino]ethylamino]methyl]phenyl] N-ethyl-N-methylcarbamate is sourced from PubChem (CID 164609469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).