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

C33H41N5O3 — CID 71078245

IUPAC[3-(2-acetamidoethyl)-1-(1H-indol-5-yl)-7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl] carbamate
SMILESCC(=O)NCCC(CCCCNc1c2c(nc3ccccc13)CCCC2)CC(OC(N)=O)c1ccc2[nH]ccc2c1
InChIInChI=1S/C33H41N5O3/c1-22(39)35-18-15-23(20-31(41-33(34)40)25-13-14-28-24(21-25)16-19-36-28)8-6-7-17-37-32-26-9-2-4-11-29(26)38-30-12-5-3-10-27(30)32/h2,4,9,11,13-14,16,19,21,23,31,36H,3,5-8,10,12,15,17-18,20H2,1H3,(H2,34,40)(H,35,39)(H,37,38)
InChIKeyYSPYIIMVNQAFBG-UHFFFAOYSA-N
MW555.72 g/mol
LogP6.55
Rot. Bonds13

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

[3-(2-acetamidoethyl)-1-(1H-indol-5-yl)-7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl] carbamate (PubChem CID 71078245) has the molecular formula C33H41N5O3 and a molecular weight of 555.72 g/mol. Its IUPAC name is [3-(2-acetamidoethyl)-1-(1H-indol-5-yl)-7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl] carbamate.

Molecular Properties

Compound Name[3-(2-acetamidoethyl)-1-(1H-indol-5-yl)-7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl] carbamate
PubChem CID71078245
Molecular FormulaC33H41N5O3
Molecular Weight555.72 g/mol
Exact Mass555.32
IUPAC Name[3-(2-acetamidoethyl)-1-(1H-indol-5-yl)-7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl] carbamate
SMILESCC(=O)NCCC(CCCCNc1c2c(nc3ccccc13)CCCC2)CC(OC(N)=O)c1ccc2[nH]ccc2c1
InChIInChI=1S/C33H41N5O3/c1-22(39)35-18-15-23(20-31(41-33(34)40)25-13-14-28-24(21-25)16-19-36-28)8-6-7-17-37-32-26-9-2-4-11-29(26)38-30-12-5-3-10-27(30)32/h2,4,9,11,13-14,16,19,21,23,31,36H,3,5-8,10,12,15,17-18,20H2,1H3,(H2,34,40)(H,35,39)(H,37,38)
InChIKeyYSPYIIMVNQAFBG-UHFFFAOYSA-N
XLogP6.55
TPSA122.13 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.72
LogP ≤ 56.55
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)-1-(1H-indol-5-yl)-7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl] carbamate?
The IUPAC name of [3-(2-acetamidoethyl)-1-(1H-indol-5-yl)-7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl] carbamate (CID 71078245) is [3-(2-acetamidoethyl)-1-(1H-indol-5-yl)-7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl] carbamate.
What is the SMILES notation for [3-(2-acetamidoethyl)-1-(1H-indol-5-yl)-7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl] carbamate?
The canonical SMILES for [3-(2-acetamidoethyl)-1-(1H-indol-5-yl)-7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl] carbamate is CC(=O)NCCC(CCCCNc1c2c(nc3ccccc13)CCCC2)CC(OC(N)=O)c1ccc2[nH]ccc2c1.
What is the InChIKey of [3-(2-acetamidoethyl)-1-(1H-indol-5-yl)-7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl] carbamate?
The InChIKey is YSPYIIMVNQAFBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N5O3/c1-22(39)35-18-15-23(20-31(41-33(34)40)25-13-14-28-24(21-25)16-19-36-28)8-6-7-17-37-32-26-9-2-4-11-29(26)38-30-12-5-3-10-27(30)32/h2,4,9,11,13-14,16,19,21,23,31,36H,3,5-8,10,12,15,17-18,20H2,1H3,(H2,34,40)(H,35,39)(H,37,38).
What are the key properties of [3-(2-acetamidoethyl)-1-(1H-indol-5-yl)-7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl] carbamate?
[3-(2-acetamidoethyl)-1-(1H-indol-5-yl)-7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl] carbamate has a molecular weight of 555.72 g/mol, XLogP of 6.55, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-acetamidoethyl)-1-(1H-indol-5-yl)-7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl] carbamate is sourced from PubChem (CID 71078245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).