4-[4-[3-(fluoromethyl)phenyl]piperazin-1-yl]-7,8-dimethoxy-5H-pyrimido[5,4-b]indole

C23H24FN5O2 — CID 70992721

IUPAC4-[4-[3-(fluoromethyl)phenyl]piperazin-1-yl]-7,8-dimethoxy-5H-pyrimido[5,4-b]indole
SMILESCOc1cc2[nH]c3c(N4CCN(c5cccc(CF)c5)CC4)ncnc3c2cc1OC
InChIInChI=1S/C23H24FN5O2/c1-30-19-11-17-18(12-20(19)31-2)27-22-21(17)25-14-26-23(22)29-8-6-28(7-9-29)16-5-3-4-15(10-16)13-24/h3-5,10-12,14,27H,6-9,13H2,1-2H3
InChIKeyDPOOPLIHVOOQIC-UHFFFAOYSA-N
MW421.48 g/mol
LogP3.92
Rot. Bonds5

About 4-[4-[3-(fluoromethyl)phenyl]piperazin-1-yl]-7,8-dimethoxy-5H-pyrimido[5,4-b]indole

4-[4-[3-(fluoromethyl)phenyl]piperazin-1-yl]-7,8-dimethoxy-5H-pyrimido[5,4-b]indole (PubChem CID 70992721) has the molecular formula C23H24FN5O2 and a molecular weight of 421.48 g/mol. Its IUPAC name is 4-[4-[3-(fluoromethyl)phenyl]piperazin-1-yl]-7,8-dimethoxy-5H-pyrimido[5,4-b]indole.

Molecular Properties

Compound Name4-[4-[3-(fluoromethyl)phenyl]piperazin-1-yl]-7,8-dimethoxy-5H-pyrimido[5,4-b]indole
PubChem CID70992721
Molecular FormulaC23H24FN5O2
Molecular Weight421.48 g/mol
Exact Mass421.19
IUPAC Name4-[4-[3-(fluoromethyl)phenyl]piperazin-1-yl]-7,8-dimethoxy-5H-pyrimido[5,4-b]indole
SMILESCOc1cc2[nH]c3c(N4CCN(c5cccc(CF)c5)CC4)ncnc3c2cc1OC
InChIInChI=1S/C23H24FN5O2/c1-30-19-11-17-18(12-20(19)31-2)27-22-21(17)25-14-26-23(22)29-8-6-28(7-9-29)16-5-3-4-15(10-16)13-24/h3-5,10-12,14,27H,6-9,13H2,1-2H3
InChIKeyDPOOPLIHVOOQIC-UHFFFAOYSA-N
XLogP3.92
TPSA66.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(fluoromethyl)phenyl]piperazin-1-yl]-7,8-dimethoxy-5H-pyrimido[5,4-b]indole?
The IUPAC name of 4-[4-[3-(fluoromethyl)phenyl]piperazin-1-yl]-7,8-dimethoxy-5H-pyrimido[5,4-b]indole (CID 70992721) is 4-[4-[3-(fluoromethyl)phenyl]piperazin-1-yl]-7,8-dimethoxy-5H-pyrimido[5,4-b]indole.
What is the SMILES notation for 4-[4-[3-(fluoromethyl)phenyl]piperazin-1-yl]-7,8-dimethoxy-5H-pyrimido[5,4-b]indole?
The canonical SMILES for 4-[4-[3-(fluoromethyl)phenyl]piperazin-1-yl]-7,8-dimethoxy-5H-pyrimido[5,4-b]indole is COc1cc2[nH]c3c(N4CCN(c5cccc(CF)c5)CC4)ncnc3c2cc1OC.
What is the InChIKey of 4-[4-[3-(fluoromethyl)phenyl]piperazin-1-yl]-7,8-dimethoxy-5H-pyrimido[5,4-b]indole?
The InChIKey is DPOOPLIHVOOQIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN5O2/c1-30-19-11-17-18(12-20(19)31-2)27-22-21(17)25-14-26-23(22)29-8-6-28(7-9-29)16-5-3-4-15(10-16)13-24/h3-5,10-12,14,27H,6-9,13H2,1-2H3.
What are the key properties of 4-[4-[3-(fluoromethyl)phenyl]piperazin-1-yl]-7,8-dimethoxy-5H-pyrimido[5,4-b]indole?
4-[4-[3-(fluoromethyl)phenyl]piperazin-1-yl]-7,8-dimethoxy-5H-pyrimido[5,4-b]indole has a molecular weight of 421.48 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(fluoromethyl)phenyl]piperazin-1-yl]-7,8-dimethoxy-5H-pyrimido[5,4-b]indole is sourced from PubChem (CID 70992721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).