2-(5-bromo-1H-indol-3-yl)-N-[7-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]heptyl]acetamide

C30H34BrClN4O — CID 11478767

IUPAC2-(5-bromo-1H-indol-3-yl)-N-[7-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]heptyl]acetamide
SMILESO=C(Cc1c[nH]c2ccc(Br)cc12)NCCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIInChI=1S/C30H34BrClN4O/c31-21-10-13-26-25(17-21)20(19-35-26)16-29(37)33-14-6-2-1-3-7-15-34-30-23-8-4-5-9-27(23)36-28-18-22(32)11-12-24(28)30/h10-13,17-19,35H,1-9,14-16H2,(H,33,37)(H,34,36)
InChIKeyFEAVRTOEDVZKCJ-UHFFFAOYSA-N
MW581.99 g/mol
LogP7.73
Rot. Bonds11

About 2-(5-bromo-1H-indol-3-yl)-N-[7-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]heptyl]acetamide

2-(5-bromo-1H-indol-3-yl)-N-[7-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]heptyl]acetamide (PubChem CID 11478767) has the molecular formula C30H34BrClN4O and a molecular weight of 581.99 g/mol. Its IUPAC name is 2-(5-bromo-1H-indol-3-yl)-N-[7-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]heptyl]acetamide.

Molecular Properties

Compound Name2-(5-bromo-1H-indol-3-yl)-N-[7-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]heptyl]acetamide
PubChem CID11478767
Molecular FormulaC30H34BrClN4O
Molecular Weight581.99 g/mol
Exact Mass580.16
IUPAC Name2-(5-bromo-1H-indol-3-yl)-N-[7-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]heptyl]acetamide
SMILESO=C(Cc1c[nH]c2ccc(Br)cc12)NCCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIInChI=1S/C30H34BrClN4O/c31-21-10-13-26-25(17-21)20(19-35-26)16-29(37)33-14-6-2-1-3-7-15-34-30-23-8-4-5-9-27(23)36-28-18-22(32)11-12-24(28)30/h10-13,17-19,35H,1-9,14-16H2,(H,33,37)(H,34,36)
InChIKeyFEAVRTOEDVZKCJ-UHFFFAOYSA-N
XLogP7.73
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.99
LogP ≤ 57.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 2-(5-bromo-1H-indol-3-yl)-N-[7-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]heptyl]acetamide?
The IUPAC name of 2-(5-bromo-1H-indol-3-yl)-N-[7-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]heptyl]acetamide (CID 11478767) is 2-(5-bromo-1H-indol-3-yl)-N-[7-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]heptyl]acetamide.
What is the SMILES notation for 2-(5-bromo-1H-indol-3-yl)-N-[7-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]heptyl]acetamide?
The canonical SMILES for 2-(5-bromo-1H-indol-3-yl)-N-[7-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]heptyl]acetamide is O=C(Cc1c[nH]c2ccc(Br)cc12)NCCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2.
What is the InChIKey of 2-(5-bromo-1H-indol-3-yl)-N-[7-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]heptyl]acetamide?
The InChIKey is FEAVRTOEDVZKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34BrClN4O/c31-21-10-13-26-25(17-21)20(19-35-26)16-29(37)33-14-6-2-1-3-7-15-34-30-23-8-4-5-9-27(23)36-28-18-22(32)11-12-24(28)30/h10-13,17-19,35H,1-9,14-16H2,(H,33,37)(H,34,36).
What are the key properties of 2-(5-bromo-1H-indol-3-yl)-N-[7-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]heptyl]acetamide?
2-(5-bromo-1H-indol-3-yl)-N-[7-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]heptyl]acetamide has a molecular weight of 581.99 g/mol, XLogP of 7.73, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-1H-indol-3-yl)-N-[7-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]heptyl]acetamide is sourced from PubChem (CID 11478767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).