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

C30H35N5O3 — CID 90654207

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

[3-(2-acetamidoethyl)-1H-indol-5-yl] N-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]carbamate (PubChem CID 90654207) has the molecular formula C30H35N5O3 and a molecular weight of 513.64 g/mol. Its IUPAC name is [3-(2-acetamidoethyl)-1H-indol-5-yl] N-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]carbamate.

Molecular Properties

• Compound Name: [3-(2-acetamidoethyl)-1H-indol-5-yl] N-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]carbamate
• PubChem CID: 90654207
• Molecular Formula: C30H35N5O3
• Molecular Weight: 513.64 g/mol
• Exact Mass: 513.27
• IUPAC Name: [3-(2-acetamidoethyl)-1H-indol-5-yl] N-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]carbamate
• SMILES: CC(=O)NCCc1c[nH]c2ccc(OC(=O)NCCCCNc3c4c(nc5ccccc35)CCCC4)cc12
• InChI: InChI=1S/C30H35N5O3/c1-20(36)31-17-14-21-19-34-26-13-12-22(18-25(21)26)38-30(37)33-16-7-6-15-32-29-23-8-2-4-10-27(23)35-28-11-5-3-9-24(28)29/h2,4,8,10,12-13,18-19,34H,3,5-7,9,11,14-17H2,1H3,(H,31,36)(H,32,35)(H,33,37)
• InChIKey: APIRGAOTKZFKAS-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 108.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.64
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-(2-acetamidoethyl)-1H-indol-5-yl] N-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]carbamate?

The IUPAC name of [3-(2-acetamidoethyl)-1H-indol-5-yl] N-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]carbamate (CID 90654207) is [3-(2-acetamidoethyl)-1H-indol-5-yl] N-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]carbamate.

What is the SMILES notation for [3-(2-acetamidoethyl)-1H-indol-5-yl] N-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]carbamate?

The canonical SMILES for [3-(2-acetamidoethyl)-1H-indol-5-yl] N-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]carbamate is CC(=O)NCCc1c[nH]c2ccc(OC(=O)NCCCCNc3c4c(nc5ccccc35)CCCC4)cc12.

What is the InChIKey of [3-(2-acetamidoethyl)-1H-indol-5-yl] N-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]carbamate?

The InChIKey is APIRGAOTKZFKAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O3/c1-20(36)31-17-14-21-19-34-26-13-12-22(18-25(21)26)38-30(37)33-16-7-6-15-32-29-23-8-2-4-10-27(23)35-28-11-5-3-9-24(28)29/h2,4,8,10,12-13,18-19,34H,3,5-7,9,11,14-17H2,1H3,(H,31,36)(H,32,35)(H,33,37).

What are the key properties of [3-(2-acetamidoethyl)-1H-indol-5-yl] N-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]carbamate?

[3-(2-acetamidoethyl)-1H-indol-5-yl] N-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]carbamate has a molecular weight of 513.64 g/mol, XLogP of 5.25, 10 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-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]carbamate is sourced from PubChem (CID 90654207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).