[3-(2-acetamidoethyl)-1H-indol-5-yl] N-[12-(1,2,3,4-tetrahydroacridin-9-ylamino)dodecyl]carbamate

C38H51N5O3 — CID 90654210

IUPAC[3-(2-acetamidoethyl)-1H-indol-5-yl] N-[12-(1,2,3,4-tetrahydroacridin-9-ylamino)dodecyl]carbamate
SMILESCC(=O)NCCc1c[nH]c2ccc(OC(=O)NCCCCCCCCCCCCNc3c4c(nc5ccccc35)CCCC4)cc12
InChIInChI=1S/C38H51N5O3/c1-28(44)39-25-22-29-27-42-34-21-20-30(26-33(29)34)46-38(45)41-24-15-9-7-5-3-2-4-6-8-14-23-40-37-31-16-10-12-18-35(31)43-36-19-13-11-17-32(36)37/h10,12,16,18,20-21,26-27,42H,2-9,11,13-15,17,19,22-25H2,1H3,(H,39,44)(H,40,43)(H,41,45)
InChIKeyCPSSIDMPFSBMRO-UHFFFAOYSA-N
MW625.86 g/mol
LogP8.38
Rot. Bonds18

About [3-(2-acetamidoethyl)-1H-indol-5-yl] N-[12-(1,2,3,4-tetrahydroacridin-9-ylamino)dodecyl]carbamate

[3-(2-acetamidoethyl)-1H-indol-5-yl] N-[12-(1,2,3,4-tetrahydroacridin-9-ylamino)dodecyl]carbamate (PubChem CID 90654210) has the molecular formula C38H51N5O3 and a molecular weight of 625.86 g/mol. Its IUPAC name is [3-(2-acetamidoethyl)-1H-indol-5-yl] N-[12-(1,2,3,4-tetrahydroacridin-9-ylamino)dodecyl]carbamate.

Molecular Properties

Compound Name[3-(2-acetamidoethyl)-1H-indol-5-yl] N-[12-(1,2,3,4-tetrahydroacridin-9-ylamino)dodecyl]carbamate
PubChem CID90654210
Molecular FormulaC38H51N5O3
Molecular Weight625.86 g/mol
Exact Mass625.40
IUPAC Name[3-(2-acetamidoethyl)-1H-indol-5-yl] N-[12-(1,2,3,4-tetrahydroacridin-9-ylamino)dodecyl]carbamate
SMILESCC(=O)NCCc1c[nH]c2ccc(OC(=O)NCCCCCCCCCCCCNc3c4c(nc5ccccc35)CCCC4)cc12
InChIInChI=1S/C38H51N5O3/c1-28(44)39-25-22-29-27-42-34-21-20-30(26-33(29)34)46-38(45)41-24-15-9-7-5-3-2-4-6-8-14-23-40-37-31-16-10-12-18-35(31)43-36-19-13-11-17-32(36)37/h10,12,16,18,20-21,26-27,42H,2-9,11,13-15,17,19,22-25H2,1H3,(H,39,44)(H,40,43)(H,41,45)
InChIKeyCPSSIDMPFSBMRO-UHFFFAOYSA-N
XLogP8.38
TPSA108.14 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.86
LogP ≤ 58.38
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-[12-(1,2,3,4-tetrahydroacridin-9-ylamino)dodecyl]carbamate?
The IUPAC name of [3-(2-acetamidoethyl)-1H-indol-5-yl] N-[12-(1,2,3,4-tetrahydroacridin-9-ylamino)dodecyl]carbamate (CID 90654210) is [3-(2-acetamidoethyl)-1H-indol-5-yl] N-[12-(1,2,3,4-tetrahydroacridin-9-ylamino)dodecyl]carbamate.
What is the SMILES notation for [3-(2-acetamidoethyl)-1H-indol-5-yl] N-[12-(1,2,3,4-tetrahydroacridin-9-ylamino)dodecyl]carbamate?
The canonical SMILES for [3-(2-acetamidoethyl)-1H-indol-5-yl] N-[12-(1,2,3,4-tetrahydroacridin-9-ylamino)dodecyl]carbamate is CC(=O)NCCc1c[nH]c2ccc(OC(=O)NCCCCCCCCCCCCNc3c4c(nc5ccccc35)CCCC4)cc12.
What is the InChIKey of [3-(2-acetamidoethyl)-1H-indol-5-yl] N-[12-(1,2,3,4-tetrahydroacridin-9-ylamino)dodecyl]carbamate?
The InChIKey is CPSSIDMPFSBMRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H51N5O3/c1-28(44)39-25-22-29-27-42-34-21-20-30(26-33(29)34)46-38(45)41-24-15-9-7-5-3-2-4-6-8-14-23-40-37-31-16-10-12-18-35(31)43-36-19-13-11-17-32(36)37/h10,12,16,18,20-21,26-27,42H,2-9,11,13-15,17,19,22-25H2,1H3,(H,39,44)(H,40,43)(H,41,45).
What are the key properties of [3-(2-acetamidoethyl)-1H-indol-5-yl] N-[12-(1,2,3,4-tetrahydroacridin-9-ylamino)dodecyl]carbamate?
[3-(2-acetamidoethyl)-1H-indol-5-yl] N-[12-(1,2,3,4-tetrahydroacridin-9-ylamino)dodecyl]carbamate has a molecular weight of 625.86 g/mol, XLogP of 8.38, 18 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-[12-(1,2,3,4-tetrahydroacridin-9-ylamino)dodecyl]carbamate is sourced from PubChem (CID 90654210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).