8-chloro-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole;hydrochloride

C22H28Cl2N6 — CID 54586685

IUPAC8-chloro-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole;hydrochloride
SMILESCl.Clc1ccc2[nH]c3c(c2c1)CN(CCCN1CCN(c2ncccn2)CC1)CC3
InChIInChI=1S/C22H27ClN6.ClH/c23-17-3-4-20-18(15-17)19-16-28(10-5-21(19)26-20)9-2-8-27-11-13-29(14-12-27)22-24-6-1-7-25-22;/h1,3-4,6-7,15,26H,2,5,8-14,16H2;1H
InChIKeyKETXXNBTYMKZGY-UHFFFAOYSA-N
MW447.41 g/mol
LogP3.60
Rot. Bonds5

About 8-chloro-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole;hydrochloride

8-chloro-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole;hydrochloride (PubChem CID 54586685) has the molecular formula C22H28Cl2N6 and a molecular weight of 447.41 g/mol. Its IUPAC name is 8-chloro-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole;hydrochloride.

Molecular Properties

Compound Name8-chloro-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole;hydrochloride
PubChem CID54586685
Molecular FormulaC22H28Cl2N6
Molecular Weight447.41 g/mol
Exact Mass446.18
IUPAC Name8-chloro-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole;hydrochloride
SMILESCl.Clc1ccc2[nH]c3c(c2c1)CN(CCCN1CCN(c2ncccn2)CC1)CC3
InChIInChI=1S/C22H27ClN6.ClH/c23-17-3-4-20-18(15-17)19-16-28(10-5-21(19)26-20)9-2-8-27-11-13-29(14-12-27)22-24-6-1-7-25-22;/h1,3-4,6-7,15,26H,2,5,8-14,16H2;1H
InChIKeyKETXXNBTYMKZGY-UHFFFAOYSA-N
XLogP3.60
TPSA51.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.41
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole;hydrochloride?
The IUPAC name of 8-chloro-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole;hydrochloride (CID 54586685) is 8-chloro-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole;hydrochloride.
What is the SMILES notation for 8-chloro-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole;hydrochloride?
The canonical SMILES for 8-chloro-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole;hydrochloride is Cl.Clc1ccc2[nH]c3c(c2c1)CN(CCCN1CCN(c2ncccn2)CC1)CC3.
What is the InChIKey of 8-chloro-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole;hydrochloride?
The InChIKey is KETXXNBTYMKZGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN6.ClH/c23-17-3-4-20-18(15-17)19-16-28(10-5-21(19)26-20)9-2-8-27-11-13-29(14-12-27)22-24-6-1-7-25-22;/h1,3-4,6-7,15,26H,2,5,8-14,16H2;1H.
What are the key properties of 8-chloro-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole;hydrochloride?
8-chloro-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole;hydrochloride has a molecular weight of 447.41 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole;hydrochloride is sourced from PubChem (CID 54586685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).