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

C33H41N5O3 — CID 71077990

IUPAC[7-[3-(2-acetamidoethyl)-1H-indol-5-yl]-7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl] carbamate
SMILESCC(=O)NCCc1c[nH]c2ccc(C(CCCCCCOC(N)=O)Nc3c4c(nc5ccccc35)CCCC4)cc12
InChIInChI=1S/C33H41N5O3/c1-22(39)35-18-17-24-21-36-29-16-15-23(20-27(24)29)28(12-4-2-3-9-19-41-33(34)40)38-32-25-10-5-7-13-30(25)37-31-14-8-6-11-26(31)32/h5,7,10,13,15-16,20-21,28,36H,2-4,6,8-9,11-12,14,17-19H2,1H3,(H2,34,40)(H,35,39)(H,37,38)
InChIKeyXAVFRZFHFNOPBB-UHFFFAOYSA-N
MW555.72 g/mol
LogP6.47
Rot. Bonds13

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

[7-[3-(2-acetamidoethyl)-1H-indol-5-yl]-7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl] carbamate (PubChem CID 71077990) has the molecular formula C33H41N5O3 and a molecular weight of 555.72 g/mol. Its IUPAC name is [7-[3-(2-acetamidoethyl)-1H-indol-5-yl]-7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl] carbamate.

Molecular Properties

Compound Name[7-[3-(2-acetamidoethyl)-1H-indol-5-yl]-7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl] carbamate
PubChem CID71077990
Molecular FormulaC33H41N5O3
Molecular Weight555.72 g/mol
Exact Mass555.32
IUPAC Name[7-[3-(2-acetamidoethyl)-1H-indol-5-yl]-7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl] carbamate
SMILESCC(=O)NCCc1c[nH]c2ccc(C(CCCCCCOC(N)=O)Nc3c4c(nc5ccccc35)CCCC4)cc12
InChIInChI=1S/C33H41N5O3/c1-22(39)35-18-17-24-21-36-29-16-15-23(20-27(24)29)28(12-4-2-3-9-19-41-33(34)40)38-32-25-10-5-7-13-30(25)37-31-14-8-6-11-26(31)32/h5,7,10,13,15-16,20-21,28,36H,2-4,6,8-9,11-12,14,17-19H2,1H3,(H2,34,40)(H,35,39)(H,37,38)
InChIKeyXAVFRZFHFNOPBB-UHFFFAOYSA-N
XLogP6.47
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 ≤ 56.47
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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Related Compounds

[3-(2-acetamidoethyl)-1H-indol-5-yl] N-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]carbamate
CID 90654207
[3-(2-acetamidoethyl)-1H-indol-5-yl] 3-[(7-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]tetradecanoate
CID 157313014
[3-[2-(ethylamino)ethyl]-1H-indol-5-yl] N-[(1,2,3,4-tetrahydroacridin-9-ylamino)methyl]carbamate
CID 123579665
(2S)-2-acetamido-3-(1H-indol-3-yl)-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]propanamide
CID 118717434
(2S)-2-amino-3-(1H-indol-3-yl)-N-[8-[(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)amino]octyl]propanamide
CID 155562267
N-[2-[7-[4-[[3-(2-acetamidoethyl)-1H-indol-5-yl]oxy]butoxy]naphthalen-1-yl]ethyl]acetamide
CID 46888491
(2R)-2-amino-N-[6-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]-3-(1H-indol-3-yl)propanamide;dihydrochloride
CID 155520207
(2S)-2-amino-N-[4-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]butyl]-3-(1H-indol-3-yl)propanamide;dihydrochloride
CID 155554767
N-[5-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]pentyl]-4-(1H-indol-3-yl)butanamide
CID 11432076
(3S)-1-[[4-[2-(1H-indol-3-yl)ethylcarbamoyl]phenyl]methyl]-N-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]piperidine-3-carboxamide
CID 166175723
4-(1,2,3,4-tetrahydroacridin-9-ylamino)butylcarbamic acid
CID 118035689
1H-indol-6-yl N-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]carbamate
CID 177380795

Frequently Asked Questions

What is the IUPAC name of [7-[3-(2-acetamidoethyl)-1H-indol-5-yl]-7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl] carbamate?
The IUPAC name of [7-[3-(2-acetamidoethyl)-1H-indol-5-yl]-7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl] carbamate (CID 71077990) is [7-[3-(2-acetamidoethyl)-1H-indol-5-yl]-7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl] carbamate.
What is the SMILES notation for [7-[3-(2-acetamidoethyl)-1H-indol-5-yl]-7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl] carbamate?
The canonical SMILES for [7-[3-(2-acetamidoethyl)-1H-indol-5-yl]-7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl] carbamate is CC(=O)NCCc1c[nH]c2ccc(C(CCCCCCOC(N)=O)Nc3c4c(nc5ccccc35)CCCC4)cc12.
What is the InChIKey of [7-[3-(2-acetamidoethyl)-1H-indol-5-yl]-7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl] carbamate?
The InChIKey is XAVFRZFHFNOPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N5O3/c1-22(39)35-18-17-24-21-36-29-16-15-23(20-27(24)29)28(12-4-2-3-9-19-41-33(34)40)38-32-25-10-5-7-13-30(25)37-31-14-8-6-11-26(31)32/h5,7,10,13,15-16,20-21,28,36H,2-4,6,8-9,11-12,14,17-19H2,1H3,(H2,34,40)(H,35,39)(H,37,38).
What are the key properties of [7-[3-(2-acetamidoethyl)-1H-indol-5-yl]-7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl] carbamate?
[7-[3-(2-acetamidoethyl)-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 6.47, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[3-(2-acetamidoethyl)-1H-indol-5-yl]-7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl] carbamate is sourced from PubChem (CID 71077990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).