ethyl 4-(cyclohexen-1-yl)-7-fluoro-2-(4-fluorophenyl)pyrimido[1,2-a]indole-10-carboxylate

C26H22F2N2O2 — CID 135060021

IUPACethyl 4-(cyclohexen-1-yl)-7-fluoro-2-(4-fluorophenyl)pyrimido[1,2-a]indole-10-carboxylate
SMILESCCOC(=O)c1c2ccc(F)cc2n2c(C3=CCCCC3)cc(-c3ccc(F)cc3)nc12
InChIInChI=1S/C26H22F2N2O2/c1-2-32-26(31)24-20-13-12-19(28)14-23(20)30-22(17-6-4-3-5-7-17)15-21(29-25(24)30)16-8-10-18(27)11-9-16/h6,8-15H,2-5,7H2,1H3
InChIKeyOKOPRJMFUCLIIM-UHFFFAOYSA-N
MW432.47 g/mol
LogP6.57
Rot. Bonds4

About ethyl 4-(cyclohexen-1-yl)-7-fluoro-2-(4-fluorophenyl)pyrimido[1,2-a]indole-10-carboxylate

ethyl 4-(cyclohexen-1-yl)-7-fluoro-2-(4-fluorophenyl)pyrimido[1,2-a]indole-10-carboxylate (PubChem CID 135060021) has the molecular formula C26H22F2N2O2 and a molecular weight of 432.47 g/mol. Its IUPAC name is ethyl 4-(cyclohexen-1-yl)-7-fluoro-2-(4-fluorophenyl)pyrimido[1,2-a]indole-10-carboxylate.

Molecular Properties

Compound Nameethyl 4-(cyclohexen-1-yl)-7-fluoro-2-(4-fluorophenyl)pyrimido[1,2-a]indole-10-carboxylate
PubChem CID135060021
Molecular FormulaC26H22F2N2O2
Molecular Weight432.47 g/mol
Exact Mass432.16
IUPAC Nameethyl 4-(cyclohexen-1-yl)-7-fluoro-2-(4-fluorophenyl)pyrimido[1,2-a]indole-10-carboxylate
SMILESCCOC(=O)c1c2ccc(F)cc2n2c(C3=CCCCC3)cc(-c3ccc(F)cc3)nc12
InChIInChI=1S/C26H22F2N2O2/c1-2-32-26(31)24-20-13-12-19(28)14-23(20)30-22(17-6-4-3-5-7-17)15-21(29-25(24)30)16-8-10-18(27)11-9-16/h6,8-15H,2-5,7H2,1H3
InChIKeyOKOPRJMFUCLIIM-UHFFFAOYSA-N
XLogP6.57
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.47
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(cyclohexen-1-yl)-7-fluoro-2-(4-fluorophenyl)pyrimido[1,2-a]indole-10-carboxylate?
The IUPAC name of ethyl 4-(cyclohexen-1-yl)-7-fluoro-2-(4-fluorophenyl)pyrimido[1,2-a]indole-10-carboxylate (CID 135060021) is ethyl 4-(cyclohexen-1-yl)-7-fluoro-2-(4-fluorophenyl)pyrimido[1,2-a]indole-10-carboxylate.
What is the SMILES notation for ethyl 4-(cyclohexen-1-yl)-7-fluoro-2-(4-fluorophenyl)pyrimido[1,2-a]indole-10-carboxylate?
The canonical SMILES for ethyl 4-(cyclohexen-1-yl)-7-fluoro-2-(4-fluorophenyl)pyrimido[1,2-a]indole-10-carboxylate is CCOC(=O)c1c2ccc(F)cc2n2c(C3=CCCCC3)cc(-c3ccc(F)cc3)nc12.
What is the InChIKey of ethyl 4-(cyclohexen-1-yl)-7-fluoro-2-(4-fluorophenyl)pyrimido[1,2-a]indole-10-carboxylate?
The InChIKey is OKOPRJMFUCLIIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2N2O2/c1-2-32-26(31)24-20-13-12-19(28)14-23(20)30-22(17-6-4-3-5-7-17)15-21(29-25(24)30)16-8-10-18(27)11-9-16/h6,8-15H,2-5,7H2,1H3.
What are the key properties of ethyl 4-(cyclohexen-1-yl)-7-fluoro-2-(4-fluorophenyl)pyrimido[1,2-a]indole-10-carboxylate?
ethyl 4-(cyclohexen-1-yl)-7-fluoro-2-(4-fluorophenyl)pyrimido[1,2-a]indole-10-carboxylate has a molecular weight of 432.47 g/mol, XLogP of 6.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(cyclohexen-1-yl)-7-fluoro-2-(4-fluorophenyl)pyrimido[1,2-a]indole-10-carboxylate is sourced from PubChem (CID 135060021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).