N'-(7-chloroquinolin-4-yl)-N-(1H-indol-5-ylmethyl)propane-1,3-diamine

C21H21ClN4 — CID 162444657

IUPACN'-(7-chloroquinolin-4-yl)-N-(1H-indol-5-ylmethyl)propane-1,3-diamine
SMILESClc1ccc2c(NCCCNCc3ccc4[nH]ccc4c3)ccnc2c1
InChIInChI=1S/C21H21ClN4/c22-17-3-4-18-20(7-11-26-21(18)13-17)24-9-1-8-23-14-15-2-5-19-16(12-15)6-10-25-19/h2-7,10-13,23,25H,1,8-9,14H2,(H,24,26)
InChIKeyBXKIFBLFURILLT-UHFFFAOYSA-N
MW364.88 g/mol
LogP4.96
Rot. Bonds7

About N'-(7-chloroquinolin-4-yl)-N-(1H-indol-5-ylmethyl)propane-1,3-diamine

N'-(7-chloroquinolin-4-yl)-N-(1H-indol-5-ylmethyl)propane-1,3-diamine (PubChem CID 162444657) has the molecular formula C21H21ClN4 and a molecular weight of 364.88 g/mol. Its IUPAC name is N'-(7-chloroquinolin-4-yl)-N-(1H-indol-5-ylmethyl)propane-1,3-diamine.

Molecular Properties

Compound NameN'-(7-chloroquinolin-4-yl)-N-(1H-indol-5-ylmethyl)propane-1,3-diamine
PubChem CID162444657
Molecular FormulaC21H21ClN4
Molecular Weight364.88 g/mol
Exact Mass364.15
IUPAC NameN'-(7-chloroquinolin-4-yl)-N-(1H-indol-5-ylmethyl)propane-1,3-diamine
SMILESClc1ccc2c(NCCCNCc3ccc4[nH]ccc4c3)ccnc2c1
InChIInChI=1S/C21H21ClN4/c22-17-3-4-18-20(7-11-26-21(18)13-17)24-9-1-8-23-14-15-2-5-19-16(12-15)6-10-25-19/h2-7,10-13,23,25H,1,8-9,14H2,(H,24,26)
InChIKeyBXKIFBLFURILLT-UHFFFAOYSA-N
XLogP4.96
TPSA52.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.88
LogP ≤ 54.96
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 N'-(7-chloroquinolin-4-yl)-N-(1H-indol-5-ylmethyl)propane-1,3-diamine?
The IUPAC name of N'-(7-chloroquinolin-4-yl)-N-(1H-indol-5-ylmethyl)propane-1,3-diamine (CID 162444657) is N'-(7-chloroquinolin-4-yl)-N-(1H-indol-5-ylmethyl)propane-1,3-diamine.
What is the SMILES notation for N'-(7-chloroquinolin-4-yl)-N-(1H-indol-5-ylmethyl)propane-1,3-diamine?
The canonical SMILES for N'-(7-chloroquinolin-4-yl)-N-(1H-indol-5-ylmethyl)propane-1,3-diamine is Clc1ccc2c(NCCCNCc3ccc4[nH]ccc4c3)ccnc2c1.
What is the InChIKey of N'-(7-chloroquinolin-4-yl)-N-(1H-indol-5-ylmethyl)propane-1,3-diamine?
The InChIKey is BXKIFBLFURILLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4/c22-17-3-4-18-20(7-11-26-21(18)13-17)24-9-1-8-23-14-15-2-5-19-16(12-15)6-10-25-19/h2-7,10-13,23,25H,1,8-9,14H2,(H,24,26).
What are the key properties of N'-(7-chloroquinolin-4-yl)-N-(1H-indol-5-ylmethyl)propane-1,3-diamine?
N'-(7-chloroquinolin-4-yl)-N-(1H-indol-5-ylmethyl)propane-1,3-diamine has a molecular weight of 364.88 g/mol, XLogP of 4.96, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(7-chloroquinolin-4-yl)-N-(1H-indol-5-ylmethyl)propane-1,3-diamine is sourced from PubChem (CID 162444657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).