9-chloro-4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indole

C22H20ClF2N5 — CID 11316308

IUPAC9-chloro-4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indole
SMILESFc1ccc(CCN2CCN(c3ncnc4c3[nH]c3cccc(Cl)c34)CC2)cc1F
InChIInChI=1S/C22H20ClF2N5/c23-15-2-1-3-18-19(15)20-21(28-18)22(27-13-26-20)30-10-8-29(9-11-30)7-6-14-4-5-16(24)17(25)12-14/h1-5,12-13,28H,6-11H2
InChIKeyCMSDBAJZSYLKFD-UHFFFAOYSA-N
MW427.89 g/mol
LogP4.41
Rot. Bonds4

About 9-chloro-4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indole

9-chloro-4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indole (PubChem CID 11316308) has the molecular formula C22H20ClF2N5 and a molecular weight of 427.89 g/mol. Its IUPAC name is 9-chloro-4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indole.

Molecular Properties

Compound Name9-chloro-4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indole
PubChem CID11316308
Molecular FormulaC22H20ClF2N5
Molecular Weight427.89 g/mol
Exact Mass427.14
IUPAC Name9-chloro-4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indole
SMILESFc1ccc(CCN2CCN(c3ncnc4c3[nH]c3cccc(Cl)c34)CC2)cc1F
InChIInChI=1S/C22H20ClF2N5/c23-15-2-1-3-18-19(15)20-21(28-18)22(27-13-26-20)30-10-8-29(9-11-30)7-6-14-4-5-16(24)17(25)12-14/h1-5,12-13,28H,6-11H2
InChIKeyCMSDBAJZSYLKFD-UHFFFAOYSA-N
XLogP4.41
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.89
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indole?
The IUPAC name of 9-chloro-4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indole (CID 11316308) is 9-chloro-4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indole.
What is the SMILES notation for 9-chloro-4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indole?
The canonical SMILES for 9-chloro-4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indole is Fc1ccc(CCN2CCN(c3ncnc4c3[nH]c3cccc(Cl)c34)CC2)cc1F.
What is the InChIKey of 9-chloro-4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indole?
The InChIKey is CMSDBAJZSYLKFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF2N5/c23-15-2-1-3-18-19(15)20-21(28-18)22(27-13-26-20)30-10-8-29(9-11-30)7-6-14-4-5-16(24)17(25)12-14/h1-5,12-13,28H,6-11H2.
What are the key properties of 9-chloro-4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indole?
9-chloro-4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indole has a molecular weight of 427.89 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indole is sourced from PubChem (CID 11316308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).