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

C23H23F2N5 — CID 11200621

IUPAC4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-9-methyl-5H-pyrimido[5,4-b]indole
SMILESCc1cccc2[nH]c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)ncnc3c12
InChIInChI=1S/C23H23F2N5/c1-15-3-2-4-19-20(15)21-22(28-19)23(27-14-26-21)30-11-9-29(10-12-30)8-7-16-5-6-17(24)18(25)13-16/h2-6,13-14,28H,7-12H2,1H3
InChIKeyFHHKQICOQJWLCF-UHFFFAOYSA-N
MW407.47 g/mol
LogP4.06
Rot. Bonds4

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

4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-9-methyl-5H-pyrimido[5,4-b]indole (PubChem CID 11200621) has the molecular formula C23H23F2N5 and a molecular weight of 407.47 g/mol. Its IUPAC name is 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-9-methyl-5H-pyrimido[5,4-b]indole.

Molecular Properties

Compound Name4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-9-methyl-5H-pyrimido[5,4-b]indole
PubChem CID11200621
Molecular FormulaC23H23F2N5
Molecular Weight407.47 g/mol
Exact Mass407.19
IUPAC Name4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-9-methyl-5H-pyrimido[5,4-b]indole
SMILESCc1cccc2[nH]c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)ncnc3c12
InChIInChI=1S/C23H23F2N5/c1-15-3-2-4-19-20(15)21-22(28-19)23(27-14-26-21)30-11-9-29(10-12-30)8-7-16-5-6-17(24)18(25)13-16/h2-6,13-14,28H,7-12H2,1H3
InChIKeyFHHKQICOQJWLCF-UHFFFAOYSA-N
XLogP4.06
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-9-methyl-5H-pyrimido[5,4-b]indole?
The IUPAC name of 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-9-methyl-5H-pyrimido[5,4-b]indole (CID 11200621) is 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-9-methyl-5H-pyrimido[5,4-b]indole.
What is the SMILES notation for 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-9-methyl-5H-pyrimido[5,4-b]indole?
The canonical SMILES for 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-9-methyl-5H-pyrimido[5,4-b]indole is Cc1cccc2[nH]c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)ncnc3c12.
What is the InChIKey of 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-9-methyl-5H-pyrimido[5,4-b]indole?
The InChIKey is FHHKQICOQJWLCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N5/c1-15-3-2-4-19-20(15)21-22(28-19)23(27-14-26-21)30-11-9-29(10-12-30)8-7-16-5-6-17(24)18(25)13-16/h2-6,13-14,28H,7-12H2,1H3.
What are the key properties of 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-9-methyl-5H-pyrimido[5,4-b]indole?
4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-9-methyl-5H-pyrimido[5,4-b]indole has a molecular weight of 407.47 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-9-methyl-5H-pyrimido[5,4-b]indole is sourced from PubChem (CID 11200621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).