[3-(2-acetamidoethyl)-1H-indol-5-yl] 3-[(7-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]tetradecanoate

C39H51ClN4O3 — CID 157313014

IUPAC[3-(2-acetamidoethyl)-1H-indol-5-yl] 3-[(7-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]tetradecanoate
SMILESCCCCCCCCCCCC(CC(=O)Oc1ccc2[nH]cc(CCNC(C)=O)c2c1)Nc1c2c(nc3ccc(Cl)cc13)CCCC2
InChIInChI=1S/C39H51ClN4O3/c1-3-4-5-6-7-8-9-10-11-14-30(43-39-32-15-12-13-16-36(32)44-37-19-17-29(40)23-34(37)39)24-38(46)47-31-18-20-35-33(25-31)28(26-42-35)21-22-41-27(2)45/h17-20,23,25-26,30,42H,3-16,21-22,24H2,1-2H3,(H,41,45)(H,43,44)
InChIKeyBDGIOYRTZLLFHL-UHFFFAOYSA-N
MW659.32 g/mol
LogP9.62
Rot. Bonds18

About [3-(2-acetamidoethyl)-1H-indol-5-yl] 3-[(7-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]tetradecanoate

[3-(2-acetamidoethyl)-1H-indol-5-yl] 3-[(7-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]tetradecanoate (PubChem CID 157313014) has the molecular formula C39H51ClN4O3 and a molecular weight of 659.32 g/mol. Its IUPAC name is [3-(2-acetamidoethyl)-1H-indol-5-yl] 3-[(7-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]tetradecanoate.

Molecular Properties

Compound Name[3-(2-acetamidoethyl)-1H-indol-5-yl] 3-[(7-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]tetradecanoate
PubChem CID157313014
Molecular FormulaC39H51ClN4O3
Molecular Weight659.32 g/mol
Exact Mass658.36
IUPAC Name[3-(2-acetamidoethyl)-1H-indol-5-yl] 3-[(7-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]tetradecanoate
SMILESCCCCCCCCCCCC(CC(=O)Oc1ccc2[nH]cc(CCNC(C)=O)c2c1)Nc1c2c(nc3ccc(Cl)cc13)CCCC2
InChIInChI=1S/C39H51ClN4O3/c1-3-4-5-6-7-8-9-10-11-14-30(43-39-32-15-12-13-16-36(32)44-37-19-17-29(40)23-34(37)39)24-38(46)47-31-18-20-35-33(25-31)28(26-42-35)21-22-41-27(2)45/h17-20,23,25-26,30,42H,3-16,21-22,24H2,1-2H3,(H,41,45)(H,43,44)
InChIKeyBDGIOYRTZLLFHL-UHFFFAOYSA-N
XLogP9.62
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.32
LogP ≤ 59.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', '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
[7-[3-(2-acetamidoethyl)-1H-indol-5-yl]-7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl] carbamate
CID 71077990
[3-[2-(ethylamino)ethyl]-1H-indol-5-yl] N-[(1,2,3,4-tetrahydroacridin-9-ylamino)methyl]carbamate
CID 123579665
N-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-ethylhexanamide
CID 17271856
4-[[3-[2-[[(E)-icos-13-enoyl]amino]ethyl]-1H-indol-5-yl]oxy]-4-oxobutanoic acid
CID 143884111
N-[2-(5-chloro-1H-indol-3-yl)ethyl]butane-1-sulfonamide
CID 113083694
icosa-2,4,6,8,10-pentaenoic acid;N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide
CID 87408458
potassium;N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide;hydroxide
CID 174776187
(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-acetamidoethyl)-7-chloro-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxamide
CID 108799636
1-benzoyl-N-[2-(5-chloro-1H-indol-3-yl)ethyl]cyclopropane-1-carboxamide
CID 91652383
1-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-propan-2-ylurea
CID 113083690

Frequently Asked Questions

What is the IUPAC name of [3-(2-acetamidoethyl)-1H-indol-5-yl] 3-[(7-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]tetradecanoate?
The IUPAC name of [3-(2-acetamidoethyl)-1H-indol-5-yl] 3-[(7-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]tetradecanoate (CID 157313014) is [3-(2-acetamidoethyl)-1H-indol-5-yl] 3-[(7-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]tetradecanoate.
What is the SMILES notation for [3-(2-acetamidoethyl)-1H-indol-5-yl] 3-[(7-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]tetradecanoate?
The canonical SMILES for [3-(2-acetamidoethyl)-1H-indol-5-yl] 3-[(7-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]tetradecanoate is CCCCCCCCCCCC(CC(=O)Oc1ccc2[nH]cc(CCNC(C)=O)c2c1)Nc1c2c(nc3ccc(Cl)cc13)CCCC2.
What is the InChIKey of [3-(2-acetamidoethyl)-1H-indol-5-yl] 3-[(7-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]tetradecanoate?
The InChIKey is BDGIOYRTZLLFHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H51ClN4O3/c1-3-4-5-6-7-8-9-10-11-14-30(43-39-32-15-12-13-16-36(32)44-37-19-17-29(40)23-34(37)39)24-38(46)47-31-18-20-35-33(25-31)28(26-42-35)21-22-41-27(2)45/h17-20,23,25-26,30,42H,3-16,21-22,24H2,1-2H3,(H,41,45)(H,43,44).
What are the key properties of [3-(2-acetamidoethyl)-1H-indol-5-yl] 3-[(7-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]tetradecanoate?
[3-(2-acetamidoethyl)-1H-indol-5-yl] 3-[(7-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]tetradecanoate has a molecular weight of 659.32 g/mol, XLogP of 9.62, 18 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-acetamidoethyl)-1H-indol-5-yl] 3-[(7-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]tetradecanoate is sourced from PubChem (CID 157313014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).