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

C33H41N5O3 — CID 90654201

IUPAC[3-(2-acetamidoethyl)-1H-indol-5-yl] N-[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl]carbamate
SMILESCC(=O)NCCc1c[nH]c2ccc(OC(=O)NCCCCCCCNc3c4c(nc5ccccc35)CCCC4)cc12
InChIInChI=1S/C33H41N5O3/c1-23(39)34-20-17-24-22-37-29-16-15-25(21-28(24)29)41-33(40)36-19-10-4-2-3-9-18-35-32-26-11-5-7-13-30(26)38-31-14-8-6-12-27(31)32/h5,7,11,13,15-16,21-22,37H,2-4,6,8-10,12,14,17-20H2,1H3,(H,34,39)(H,35,38)(H,36,40)
InChIKeyAKQSCHLJARNVMJ-UHFFFAOYSA-N
MW555.72 g/mol
LogP6.42
Rot. Bonds13

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

[3-(2-acetamidoethyl)-1H-indol-5-yl] N-[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl]carbamate (PubChem CID 90654201) has the molecular formula C33H41N5O3 and a molecular weight of 555.72 g/mol. Its IUPAC name is [3-(2-acetamidoethyl)-1H-indol-5-yl] N-[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl]carbamate.

Molecular Properties

Compound Name[3-(2-acetamidoethyl)-1H-indol-5-yl] N-[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl]carbamate
PubChem CID90654201
Molecular FormulaC33H41N5O3
Molecular Weight555.72 g/mol
Exact Mass555.32
IUPAC Name[3-(2-acetamidoethyl)-1H-indol-5-yl] N-[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl]carbamate
SMILESCC(=O)NCCc1c[nH]c2ccc(OC(=O)NCCCCCCCNc3c4c(nc5ccccc35)CCCC4)cc12
InChIInChI=1S/C33H41N5O3/c1-23(39)34-20-17-24-22-37-29-16-15-25(21-28(24)29)41-33(40)36-19-10-4-2-3-9-18-35-32-26-11-5-7-13-30(26)38-31-14-8-6-12-27(31)32/h5,7,11,13,15-16,21-22,37H,2-4,6,8-10,12,14,17-20H2,1H3,(H,34,39)(H,35,38)(H,36,40)
InChIKeyAKQSCHLJARNVMJ-UHFFFAOYSA-N
XLogP6.42
TPSA108.14 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.72
LogP ≤ 56.42
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-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl]carbamate?
The IUPAC name of [3-(2-acetamidoethyl)-1H-indol-5-yl] N-[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl]carbamate (CID 90654201) is [3-(2-acetamidoethyl)-1H-indol-5-yl] N-[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl]carbamate.
What is the SMILES notation for [3-(2-acetamidoethyl)-1H-indol-5-yl] N-[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl]carbamate?
The canonical SMILES for [3-(2-acetamidoethyl)-1H-indol-5-yl] N-[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl]carbamate is CC(=O)NCCc1c[nH]c2ccc(OC(=O)NCCCCCCCNc3c4c(nc5ccccc35)CCCC4)cc12.
What is the InChIKey of [3-(2-acetamidoethyl)-1H-indol-5-yl] N-[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl]carbamate?
The InChIKey is AKQSCHLJARNVMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N5O3/c1-23(39)34-20-17-24-22-37-29-16-15-25(21-28(24)29)41-33(40)36-19-10-4-2-3-9-18-35-32-26-11-5-7-13-30(26)38-31-14-8-6-12-27(31)32/h5,7,11,13,15-16,21-22,37H,2-4,6,8-10,12,14,17-20H2,1H3,(H,34,39)(H,35,38)(H,36,40).
What are the key properties of [3-(2-acetamidoethyl)-1H-indol-5-yl] N-[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl]carbamate?
[3-(2-acetamidoethyl)-1H-indol-5-yl] N-[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl]carbamate has a molecular weight of 555.72 g/mol, XLogP of 6.42, 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-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl]carbamate is sourced from PubChem (CID 90654201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).