[3-(2-acetamidoethyl)-1H-indol-5-yl] N-[10-(1,2,3,4-tetrahydroacridin-9-ylamino)decyl]carbamate

C36H47N5O3 — CID 71478203

IUPAC[3-(2-acetamidoethyl)-1H-indol-5-yl] N-[10-(1,2,3,4-tetrahydroacridin-9-ylamino)decyl]carbamate
SMILESCC(=O)NCCc1c[nH]c2ccc(OC(=O)NCCCCCCCCCCNc3c4c(nc5ccccc35)CCCC4)cc12
InChIInChI=1S/C36H47N5O3/c1-26(42)37-23-20-27-25-40-32-19-18-28(24-31(27)32)44-36(43)39-22-13-7-5-3-2-4-6-12-21-38-35-29-14-8-10-16-33(29)41-34-17-11-9-15-30(34)35/h8,10,14,16,18-19,24-25,40H,2-7,9,11-13,15,17,20-23H2,1H3,(H,37,42)(H,38,41)(H,39,43)
InChIKeyKMMFIXOTKGBTSZ-UHFFFAOYSA-N
MW597.80 g/mol
LogP7.59
Rot. Bonds16

About [3-(2-acetamidoethyl)-1H-indol-5-yl] N-[10-(1,2,3,4-tetrahydroacridin-9-ylamino)decyl]carbamate

[3-(2-acetamidoethyl)-1H-indol-5-yl] N-[10-(1,2,3,4-tetrahydroacridin-9-ylamino)decyl]carbamate (PubChem CID 71478203) has the molecular formula C36H47N5O3 and a molecular weight of 597.80 g/mol. Its IUPAC name is [3-(2-acetamidoethyl)-1H-indol-5-yl] N-[10-(1,2,3,4-tetrahydroacridin-9-ylamino)decyl]carbamate.

Molecular Properties

Compound Name[3-(2-acetamidoethyl)-1H-indol-5-yl] N-[10-(1,2,3,4-tetrahydroacridin-9-ylamino)decyl]carbamate
PubChem CID71478203
Molecular FormulaC36H47N5O3
Molecular Weight597.80 g/mol
Exact Mass597.37
IUPAC Name[3-(2-acetamidoethyl)-1H-indol-5-yl] N-[10-(1,2,3,4-tetrahydroacridin-9-ylamino)decyl]carbamate
SMILESCC(=O)NCCc1c[nH]c2ccc(OC(=O)NCCCCCCCCCCNc3c4c(nc5ccccc35)CCCC4)cc12
InChIInChI=1S/C36H47N5O3/c1-26(42)37-23-20-27-25-40-32-19-18-28(24-31(27)32)44-36(43)39-22-13-7-5-3-2-4-6-12-21-38-35-29-14-8-10-16-33(29)41-34-17-11-9-15-30(34)35/h8,10,14,16,18-19,24-25,40H,2-7,9,11-13,15,17,20-23H2,1H3,(H,37,42)(H,38,41)(H,39,43)
InChIKeyKMMFIXOTKGBTSZ-UHFFFAOYSA-N
XLogP7.59
TPSA108.14 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.80
LogP ≤ 57.59
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-[10-(1,2,3,4-tetrahydroacridin-9-ylamino)decyl]carbamate?
The IUPAC name of [3-(2-acetamidoethyl)-1H-indol-5-yl] N-[10-(1,2,3,4-tetrahydroacridin-9-ylamino)decyl]carbamate (CID 71478203) is [3-(2-acetamidoethyl)-1H-indol-5-yl] N-[10-(1,2,3,4-tetrahydroacridin-9-ylamino)decyl]carbamate.
What is the SMILES notation for [3-(2-acetamidoethyl)-1H-indol-5-yl] N-[10-(1,2,3,4-tetrahydroacridin-9-ylamino)decyl]carbamate?
The canonical SMILES for [3-(2-acetamidoethyl)-1H-indol-5-yl] N-[10-(1,2,3,4-tetrahydroacridin-9-ylamino)decyl]carbamate is CC(=O)NCCc1c[nH]c2ccc(OC(=O)NCCCCCCCCCCNc3c4c(nc5ccccc35)CCCC4)cc12.
What is the InChIKey of [3-(2-acetamidoethyl)-1H-indol-5-yl] N-[10-(1,2,3,4-tetrahydroacridin-9-ylamino)decyl]carbamate?
The InChIKey is KMMFIXOTKGBTSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47N5O3/c1-26(42)37-23-20-27-25-40-32-19-18-28(24-31(27)32)44-36(43)39-22-13-7-5-3-2-4-6-12-21-38-35-29-14-8-10-16-33(29)41-34-17-11-9-15-30(34)35/h8,10,14,16,18-19,24-25,40H,2-7,9,11-13,15,17,20-23H2,1H3,(H,37,42)(H,38,41)(H,39,43).
What are the key properties of [3-(2-acetamidoethyl)-1H-indol-5-yl] N-[10-(1,2,3,4-tetrahydroacridin-9-ylamino)decyl]carbamate?
[3-(2-acetamidoethyl)-1H-indol-5-yl] N-[10-(1,2,3,4-tetrahydroacridin-9-ylamino)decyl]carbamate has a molecular weight of 597.80 g/mol, XLogP of 7.59, 16 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-[10-(1,2,3,4-tetrahydroacridin-9-ylamino)decyl]carbamate is sourced from PubChem (CID 71478203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).