N-[6-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]-3-(5-cyano-1H-indol-3-yl)propanamide

C31H34ClN5O — CID 11409935

IUPACN-[6-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]-3-(5-cyano-1H-indol-3-yl)propanamide
SMILESN#Cc1ccc2[nH]cc(CCC(=O)NCCCCCCNc3c4c(nc5cc(Cl)ccc35)CCCC4)c2c1
InChIInChI=1S/C31H34ClN5O/c32-23-11-12-25-29(18-23)37-28-8-4-3-7-24(28)31(25)35-16-6-2-1-5-15-34-30(38)14-10-22-20-36-27-13-9-21(19-33)17-26(22)27/h9,11-13,17-18,20,36H,1-8,10,14-16H2,(H,34,38)(H,35,37)
InChIKeyPBSOJOMZHQNAPL-UHFFFAOYSA-N
MW528.10 g/mol
LogP6.84
Rot. Bonds11

About N-[6-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]-3-(5-cyano-1H-indol-3-yl)propanamide

N-[6-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]-3-(5-cyano-1H-indol-3-yl)propanamide (PubChem CID 11409935) has the molecular formula C31H34ClN5O and a molecular weight of 528.10 g/mol. Its IUPAC name is N-[6-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]-3-(5-cyano-1H-indol-3-yl)propanamide.

Molecular Properties

Compound NameN-[6-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]-3-(5-cyano-1H-indol-3-yl)propanamide
PubChem CID11409935
Molecular FormulaC31H34ClN5O
Molecular Weight528.10 g/mol
Exact Mass527.25
IUPAC NameN-[6-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]-3-(5-cyano-1H-indol-3-yl)propanamide
SMILESN#Cc1ccc2[nH]cc(CCC(=O)NCCCCCCNc3c4c(nc5cc(Cl)ccc35)CCCC4)c2c1
InChIInChI=1S/C31H34ClN5O/c32-23-11-12-25-29(18-23)37-28-8-4-3-7-24(28)31(25)35-16-6-2-1-5-15-34-30(38)14-10-22-20-36-27-13-9-21(19-33)17-26(22)27/h9,11-13,17-18,20,36H,1-8,10,14-16H2,(H,34,38)(H,35,37)
InChIKeyPBSOJOMZHQNAPL-UHFFFAOYSA-N
XLogP6.84
TPSA93.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.10
LogP ≤ 56.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 N-[6-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]-3-(5-cyano-1H-indol-3-yl)propanamide?
The IUPAC name of N-[6-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]-3-(5-cyano-1H-indol-3-yl)propanamide (CID 11409935) is N-[6-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]-3-(5-cyano-1H-indol-3-yl)propanamide.
What is the SMILES notation for N-[6-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]-3-(5-cyano-1H-indol-3-yl)propanamide?
The canonical SMILES for N-[6-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]-3-(5-cyano-1H-indol-3-yl)propanamide is N#Cc1ccc2[nH]cc(CCC(=O)NCCCCCCNc3c4c(nc5cc(Cl)ccc35)CCCC4)c2c1.
What is the InChIKey of N-[6-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]-3-(5-cyano-1H-indol-3-yl)propanamide?
The InChIKey is PBSOJOMZHQNAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClN5O/c32-23-11-12-25-29(18-23)37-28-8-4-3-7-24(28)31(25)35-16-6-2-1-5-15-34-30(38)14-10-22-20-36-27-13-9-21(19-33)17-26(22)27/h9,11-13,17-18,20,36H,1-8,10,14-16H2,(H,34,38)(H,35,37).
What are the key properties of N-[6-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]-3-(5-cyano-1H-indol-3-yl)propanamide?
N-[6-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]-3-(5-cyano-1H-indol-3-yl)propanamide has a molecular weight of 528.10 g/mol, XLogP of 6.84, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]-3-(5-cyano-1H-indol-3-yl)propanamide is sourced from PubChem (CID 11409935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).