4-[4-(2-fluorophenyl)piperazin-1-yl]-8-methoxy-5H-pyrimido[5,4-b]indole

C21H20FN5O — CID 3545491

IUPAC4-[4-(2-fluorophenyl)piperazin-1-yl]-8-methoxy-5H-pyrimido[5,4-b]indole
SMILESCOc1ccc2[nH]c3c(N4CCN(c5ccccc5F)CC4)ncnc3c2c1
InChIInChI=1S/C21H20FN5O/c1-28-14-6-7-17-15(12-14)19-20(25-17)21(24-13-23-19)27-10-8-26(9-11-27)18-5-3-2-4-16(18)22/h2-7,12-13,25H,8-11H2,1H3
InChIKeyGXYZDMUTYVNFMI-UHFFFAOYSA-N
MW377.42 g/mol
LogP3.59
Rot. Bonds3

About 4-[4-(2-fluorophenyl)piperazin-1-yl]-8-methoxy-5H-pyrimido[5,4-b]indole

4-[4-(2-fluorophenyl)piperazin-1-yl]-8-methoxy-5H-pyrimido[5,4-b]indole (PubChem CID 3545491) has the molecular formula C21H20FN5O and a molecular weight of 377.42 g/mol. Its IUPAC name is 4-[4-(2-fluorophenyl)piperazin-1-yl]-8-methoxy-5H-pyrimido[5,4-b]indole.

Molecular Properties

Compound Name4-[4-(2-fluorophenyl)piperazin-1-yl]-8-methoxy-5H-pyrimido[5,4-b]indole
PubChem CID3545491
Molecular FormulaC21H20FN5O
Molecular Weight377.42 g/mol
Exact Mass377.17
IUPAC Name4-[4-(2-fluorophenyl)piperazin-1-yl]-8-methoxy-5H-pyrimido[5,4-b]indole
SMILESCOc1ccc2[nH]c3c(N4CCN(c5ccccc5F)CC4)ncnc3c2c1
InChIInChI=1S/C21H20FN5O/c1-28-14-6-7-17-15(12-14)19-20(25-17)21(24-13-23-19)27-10-8-26(9-11-27)18-5-3-2-4-16(18)22/h2-7,12-13,25H,8-11H2,1H3
InChIKeyGXYZDMUTYVNFMI-UHFFFAOYSA-N
XLogP3.59
TPSA57.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-fluorophenyl)piperazin-1-yl]-8-methoxy-5H-pyrimido[5,4-b]indole?
The IUPAC name of 4-[4-(2-fluorophenyl)piperazin-1-yl]-8-methoxy-5H-pyrimido[5,4-b]indole (CID 3545491) is 4-[4-(2-fluorophenyl)piperazin-1-yl]-8-methoxy-5H-pyrimido[5,4-b]indole.
What is the SMILES notation for 4-[4-(2-fluorophenyl)piperazin-1-yl]-8-methoxy-5H-pyrimido[5,4-b]indole?
The canonical SMILES for 4-[4-(2-fluorophenyl)piperazin-1-yl]-8-methoxy-5H-pyrimido[5,4-b]indole is COc1ccc2[nH]c3c(N4CCN(c5ccccc5F)CC4)ncnc3c2c1.
What is the InChIKey of 4-[4-(2-fluorophenyl)piperazin-1-yl]-8-methoxy-5H-pyrimido[5,4-b]indole?
The InChIKey is GXYZDMUTYVNFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O/c1-28-14-6-7-17-15(12-14)19-20(25-17)21(24-13-23-19)27-10-8-26(9-11-27)18-5-3-2-4-16(18)22/h2-7,12-13,25H,8-11H2,1H3.
What are the key properties of 4-[4-(2-fluorophenyl)piperazin-1-yl]-8-methoxy-5H-pyrimido[5,4-b]indole?
4-[4-(2-fluorophenyl)piperazin-1-yl]-8-methoxy-5H-pyrimido[5,4-b]indole has a molecular weight of 377.42 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-fluorophenyl)piperazin-1-yl]-8-methoxy-5H-pyrimido[5,4-b]indole is sourced from PubChem (CID 3545491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).