[3-(2-acetamidoethyl)-1H-indol-5-yl] N-[7-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]heptyl]carbamate

C33H40ClN5O3 — CID 90654204

IUPAC[3-(2-acetamidoethyl)-1H-indol-5-yl] N-[7-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]heptyl]carbamate
SMILESCC(=O)NCCc1c[nH]c2ccc(OC(=O)NCCCCCCCNc3c4c(nc5cc(Cl)ccc35)CCCC4)cc12
InChIInChI=1S/C33H40ClN5O3/c1-22(40)35-18-15-23-21-38-29-14-12-25(20-28(23)29)42-33(41)37-17-8-4-2-3-7-16-36-32-26-9-5-6-10-30(26)39-31-19-24(34)11-13-27(31)32/h11-14,19-21,38H,2-10,15-18H2,1H3,(H,35,40)(H,36,39)(H,37,41)
InChIKeyHMTBXSCYSXEFRI-UHFFFAOYSA-N
MW590.17 g/mol
LogP7.08
Rot. Bonds13

About [3-(2-acetamidoethyl)-1H-indol-5-yl] N-[7-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]heptyl]carbamate

[3-(2-acetamidoethyl)-1H-indol-5-yl] N-[7-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]heptyl]carbamate (PubChem CID 90654204) has the molecular formula C33H40ClN5O3 and a molecular weight of 590.17 g/mol. Its IUPAC name is [3-(2-acetamidoethyl)-1H-indol-5-yl] N-[7-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]heptyl]carbamate.

Molecular Properties

Compound Name[3-(2-acetamidoethyl)-1H-indol-5-yl] N-[7-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]heptyl]carbamate
PubChem CID90654204
Molecular FormulaC33H40ClN5O3
Molecular Weight590.17 g/mol
Exact Mass589.28
IUPAC Name[3-(2-acetamidoethyl)-1H-indol-5-yl] N-[7-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]heptyl]carbamate
SMILESCC(=O)NCCc1c[nH]c2ccc(OC(=O)NCCCCCCCNc3c4c(nc5cc(Cl)ccc35)CCCC4)cc12
InChIInChI=1S/C33H40ClN5O3/c1-22(40)35-18-15-23-21-38-29-14-12-25(20-28(23)29)42-33(41)37-17-8-4-2-3-7-16-36-32-26-9-5-6-10-30(26)39-31-19-24(34)11-13-27(31)32/h11-14,19-21,38H,2-10,15-18H2,1H3,(H,35,40)(H,36,39)(H,37,41)
InChIKeyHMTBXSCYSXEFRI-UHFFFAOYSA-N
XLogP7.08
TPSA108.14 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.17
LogP ≤ 57.08
H-Bond Donors ≤ 54
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 [3-(2-acetamidoethyl)-1H-indol-5-yl] N-[7-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]heptyl]carbamate?
The IUPAC name of [3-(2-acetamidoethyl)-1H-indol-5-yl] N-[7-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]heptyl]carbamate (CID 90654204) is [3-(2-acetamidoethyl)-1H-indol-5-yl] N-[7-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]heptyl]carbamate.
What is the SMILES notation for [3-(2-acetamidoethyl)-1H-indol-5-yl] N-[7-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]heptyl]carbamate?
The canonical SMILES for [3-(2-acetamidoethyl)-1H-indol-5-yl] N-[7-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]heptyl]carbamate is CC(=O)NCCc1c[nH]c2ccc(OC(=O)NCCCCCCCNc3c4c(nc5cc(Cl)ccc35)CCCC4)cc12.
What is the InChIKey of [3-(2-acetamidoethyl)-1H-indol-5-yl] N-[7-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]heptyl]carbamate?
The InChIKey is HMTBXSCYSXEFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40ClN5O3/c1-22(40)35-18-15-23-21-38-29-14-12-25(20-28(23)29)42-33(41)37-17-8-4-2-3-7-16-36-32-26-9-5-6-10-30(26)39-31-19-24(34)11-13-27(31)32/h11-14,19-21,38H,2-10,15-18H2,1H3,(H,35,40)(H,36,39)(H,37,41).
What are the key properties of [3-(2-acetamidoethyl)-1H-indol-5-yl] N-[7-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]heptyl]carbamate?
[3-(2-acetamidoethyl)-1H-indol-5-yl] N-[7-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]heptyl]carbamate has a molecular weight of 590.17 g/mol, XLogP of 7.08, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-acetamidoethyl)-1H-indol-5-yl] N-[7-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]heptyl]carbamate is sourced from PubChem (CID 90654204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).