[3-(2-acetamidoethyl)-1H-indol-5-yl] N-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]carbamate

C28H31N5O3 — CID 90654202

IUPAC[3-(2-acetamidoethyl)-1H-indol-5-yl] N-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]carbamate
SMILESCC(=O)NCCc1c[nH]c2ccc(OC(=O)NCCNc3c4c(nc5ccccc35)CCCC4)cc12
InChIInChI=1S/C28H31N5O3/c1-18(34)29-13-12-19-17-32-24-11-10-20(16-23(19)24)36-28(35)31-15-14-30-27-21-6-2-4-8-25(21)33-26-9-5-3-7-22(26)27/h2,4,6,8,10-11,16-17,32H,3,5,7,9,12-15H2,1H3,(H,29,34)(H,30,33)(H,31,35)
InChIKeyWSXAJVAWKDKQHT-UHFFFAOYSA-N
MW485.59 g/mol
LogP4.47
Rot. Bonds8

About [3-(2-acetamidoethyl)-1H-indol-5-yl] N-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]carbamate

[3-(2-acetamidoethyl)-1H-indol-5-yl] N-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]carbamate (PubChem CID 90654202) has the molecular formula C28H31N5O3 and a molecular weight of 485.59 g/mol. Its IUPAC name is [3-(2-acetamidoethyl)-1H-indol-5-yl] N-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]carbamate.

Molecular Properties

Compound Name[3-(2-acetamidoethyl)-1H-indol-5-yl] N-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]carbamate
PubChem CID90654202
Molecular FormulaC28H31N5O3
Molecular Weight485.59 g/mol
Exact Mass485.24
IUPAC Name[3-(2-acetamidoethyl)-1H-indol-5-yl] N-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]carbamate
SMILESCC(=O)NCCc1c[nH]c2ccc(OC(=O)NCCNc3c4c(nc5ccccc35)CCCC4)cc12
InChIInChI=1S/C28H31N5O3/c1-18(34)29-13-12-19-17-32-24-11-10-20(16-23(19)24)36-28(35)31-15-14-30-27-21-6-2-4-8-25(21)33-26-9-5-3-7-22(26)27/h2,4,6,8,10-11,16-17,32H,3,5,7,9,12-15H2,1H3,(H,29,34)(H,30,33)(H,31,35)
InChIKeyWSXAJVAWKDKQHT-UHFFFAOYSA-N
XLogP4.47
TPSA108.14 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 54.47
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-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]carbamate?
The IUPAC name of [3-(2-acetamidoethyl)-1H-indol-5-yl] N-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]carbamate (CID 90654202) is [3-(2-acetamidoethyl)-1H-indol-5-yl] N-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]carbamate.
What is the SMILES notation for [3-(2-acetamidoethyl)-1H-indol-5-yl] N-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]carbamate?
The canonical SMILES for [3-(2-acetamidoethyl)-1H-indol-5-yl] N-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]carbamate is CC(=O)NCCc1c[nH]c2ccc(OC(=O)NCCNc3c4c(nc5ccccc35)CCCC4)cc12.
What is the InChIKey of [3-(2-acetamidoethyl)-1H-indol-5-yl] N-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]carbamate?
The InChIKey is WSXAJVAWKDKQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O3/c1-18(34)29-13-12-19-17-32-24-11-10-20(16-23(19)24)36-28(35)31-15-14-30-27-21-6-2-4-8-25(21)33-26-9-5-3-7-22(26)27/h2,4,6,8,10-11,16-17,32H,3,5,7,9,12-15H2,1H3,(H,29,34)(H,30,33)(H,31,35).
What are the key properties of [3-(2-acetamidoethyl)-1H-indol-5-yl] N-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]carbamate?
[3-(2-acetamidoethyl)-1H-indol-5-yl] N-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]carbamate has a molecular weight of 485.59 g/mol, XLogP of 4.47, 8 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-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]carbamate is sourced from PubChem (CID 90654202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).