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

C22H22FN5O — CID 2032998

IUPAC8-ethoxy-4-[4-(4-fluorophenyl)piperazin-1-yl]-5H-pyrimido[5,4-b]indole
SMILESCCOc1ccc2[nH]c3c(N4CCN(c5ccc(F)cc5)CC4)ncnc3c2c1
InChIInChI=1S/C22H22FN5O/c1-2-29-17-7-8-19-18(13-17)20-21(26-19)22(25-14-24-20)28-11-9-27(10-12-28)16-5-3-15(23)4-6-16/h3-8,13-14,26H,2,9-12H2,1H3
InChIKeyITEPWPQAMAOMOM-UHFFFAOYSA-N
MW391.45 g/mol
LogP3.98
Rot. Bonds4

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

8-ethoxy-4-[4-(4-fluorophenyl)piperazin-1-yl]-5H-pyrimido[5,4-b]indole (PubChem CID 2032998) has the molecular formula C22H22FN5O and a molecular weight of 391.45 g/mol. Its IUPAC name is 8-ethoxy-4-[4-(4-fluorophenyl)piperazin-1-yl]-5H-pyrimido[5,4-b]indole.

Molecular Properties

Compound Name8-ethoxy-4-[4-(4-fluorophenyl)piperazin-1-yl]-5H-pyrimido[5,4-b]indole
PubChem CID2032998
Molecular FormulaC22H22FN5O
Molecular Weight391.45 g/mol
Exact Mass391.18
IUPAC Name8-ethoxy-4-[4-(4-fluorophenyl)piperazin-1-yl]-5H-pyrimido[5,4-b]indole
SMILESCCOc1ccc2[nH]c3c(N4CCN(c5ccc(F)cc5)CC4)ncnc3c2c1
InChIInChI=1S/C22H22FN5O/c1-2-29-17-7-8-19-18(13-17)20-21(26-19)22(25-14-24-20)28-11-9-27(10-12-28)16-5-3-15(23)4-6-16/h3-8,13-14,26H,2,9-12H2,1H3
InChIKeyITEPWPQAMAOMOM-UHFFFAOYSA-N
XLogP3.98
TPSA57.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-ethoxy-4-[4-(4-fluorophenyl)piperazin-1-yl]-5H-pyrimido[5,4-b]indole?
The IUPAC name of 8-ethoxy-4-[4-(4-fluorophenyl)piperazin-1-yl]-5H-pyrimido[5,4-b]indole (CID 2032998) is 8-ethoxy-4-[4-(4-fluorophenyl)piperazin-1-yl]-5H-pyrimido[5,4-b]indole.
What is the SMILES notation for 8-ethoxy-4-[4-(4-fluorophenyl)piperazin-1-yl]-5H-pyrimido[5,4-b]indole?
The canonical SMILES for 8-ethoxy-4-[4-(4-fluorophenyl)piperazin-1-yl]-5H-pyrimido[5,4-b]indole is CCOc1ccc2[nH]c3c(N4CCN(c5ccc(F)cc5)CC4)ncnc3c2c1.
What is the InChIKey of 8-ethoxy-4-[4-(4-fluorophenyl)piperazin-1-yl]-5H-pyrimido[5,4-b]indole?
The InChIKey is ITEPWPQAMAOMOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O/c1-2-29-17-7-8-19-18(13-17)20-21(26-19)22(25-14-24-20)28-11-9-27(10-12-28)16-5-3-15(23)4-6-16/h3-8,13-14,26H,2,9-12H2,1H3.
What are the key properties of 8-ethoxy-4-[4-(4-fluorophenyl)piperazin-1-yl]-5H-pyrimido[5,4-b]indole?
8-ethoxy-4-[4-(4-fluorophenyl)piperazin-1-yl]-5H-pyrimido[5,4-b]indole has a molecular weight of 391.45 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethoxy-4-[4-(4-fluorophenyl)piperazin-1-yl]-5H-pyrimido[5,4-b]indole is sourced from PubChem (CID 2032998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).