7-bromo-2-chloro-4-piperazin-1-yl-5H-pyrimido[5,4-b]indole

C14H13BrClN5 — CID 58118544

IUPAC7-bromo-2-chloro-4-piperazin-1-yl-5H-pyrimido[5,4-b]indole
SMILESClc1nc(N2CCNCC2)c2[nH]c3cc(Br)ccc3c2n1
InChIInChI=1S/C14H13BrClN5/c15-8-1-2-9-10(7-8)18-12-11(9)19-14(16)20-13(12)21-5-3-17-4-6-21/h1-2,7,17-18H,3-6H2
InChIKeyJOHPUFOYPKBKHG-UHFFFAOYSA-N
MW366.65 g/mol
LogP2.94
Rot. Bonds1

About 7-bromo-2-chloro-4-piperazin-1-yl-5H-pyrimido[5,4-b]indole

7-bromo-2-chloro-4-piperazin-1-yl-5H-pyrimido[5,4-b]indole (PubChem CID 58118544) has the molecular formula C14H13BrClN5 and a molecular weight of 366.65 g/mol. Its IUPAC name is 7-bromo-2-chloro-4-piperazin-1-yl-5H-pyrimido[5,4-b]indole.

Molecular Properties

Compound Name7-bromo-2-chloro-4-piperazin-1-yl-5H-pyrimido[5,4-b]indole
PubChem CID58118544
Molecular FormulaC14H13BrClN5
Molecular Weight366.65 g/mol
Exact Mass365.00
IUPAC Name7-bromo-2-chloro-4-piperazin-1-yl-5H-pyrimido[5,4-b]indole
SMILESClc1nc(N2CCNCC2)c2[nH]c3cc(Br)ccc3c2n1
InChIInChI=1S/C14H13BrClN5/c15-8-1-2-9-10(7-8)18-12-11(9)19-14(16)20-13(12)21-5-3-17-4-6-21/h1-2,7,17-18H,3-6H2
InChIKeyJOHPUFOYPKBKHG-UHFFFAOYSA-N
XLogP2.94
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.65
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-chloro-4-piperazin-1-yl-5H-pyrimido[5,4-b]indole?
The IUPAC name of 7-bromo-2-chloro-4-piperazin-1-yl-5H-pyrimido[5,4-b]indole (CID 58118544) is 7-bromo-2-chloro-4-piperazin-1-yl-5H-pyrimido[5,4-b]indole.
What is the SMILES notation for 7-bromo-2-chloro-4-piperazin-1-yl-5H-pyrimido[5,4-b]indole?
The canonical SMILES for 7-bromo-2-chloro-4-piperazin-1-yl-5H-pyrimido[5,4-b]indole is Clc1nc(N2CCNCC2)c2[nH]c3cc(Br)ccc3c2n1.
What is the InChIKey of 7-bromo-2-chloro-4-piperazin-1-yl-5H-pyrimido[5,4-b]indole?
The InChIKey is JOHPUFOYPKBKHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrClN5/c15-8-1-2-9-10(7-8)18-12-11(9)19-14(16)20-13(12)21-5-3-17-4-6-21/h1-2,7,17-18H,3-6H2.
What are the key properties of 7-bromo-2-chloro-4-piperazin-1-yl-5H-pyrimido[5,4-b]indole?
7-bromo-2-chloro-4-piperazin-1-yl-5H-pyrimido[5,4-b]indole has a molecular weight of 366.65 g/mol, XLogP of 2.94, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-chloro-4-piperazin-1-yl-5H-pyrimido[5,4-b]indole is sourced from PubChem (CID 58118544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).