6-[[2-(4-chlorophenyl)-1H-indol-3-yl]methyl]-2-(furan-2-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C26H21ClN4O2 — CID 135861662

IUPAC6-[[2-(4-chlorophenyl)-1H-indol-3-yl]methyl]-2-(furan-2-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccco2)nc2c1CN(Cc1c(-c3ccc(Cl)cc3)[nH]c3ccccc13)CC2
InChIInChI=1S/C26H21ClN4O2/c27-17-9-7-16(8-10-17)24-19(18-4-1-2-5-21(18)28-24)14-31-12-11-22-20(15-31)26(32)30-25(29-22)23-6-3-13-33-23/h1-10,13,28H,11-12,14-15H2,(H,29,30,32)
InChIKeyVKINGISNYJDUBU-UHFFFAOYSA-N
MW456.93 g/mol
LogP5.39
Rot. Bonds4

About 6-[[2-(4-chlorophenyl)-1H-indol-3-yl]methyl]-2-(furan-2-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-[[2-(4-chlorophenyl)-1H-indol-3-yl]methyl]-2-(furan-2-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135861662) has the molecular formula C26H21ClN4O2 and a molecular weight of 456.93 g/mol. Its IUPAC name is 6-[[2-(4-chlorophenyl)-1H-indol-3-yl]methyl]-2-(furan-2-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[[2-(4-chlorophenyl)-1H-indol-3-yl]methyl]-2-(furan-2-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135861662
Molecular FormulaC26H21ClN4O2
Molecular Weight456.93 g/mol
Exact Mass456.14
IUPAC Name6-[[2-(4-chlorophenyl)-1H-indol-3-yl]methyl]-2-(furan-2-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccco2)nc2c1CN(Cc1c(-c3ccc(Cl)cc3)[nH]c3ccccc13)CC2
InChIInChI=1S/C26H21ClN4O2/c27-17-9-7-16(8-10-17)24-19(18-4-1-2-5-21(18)28-24)14-31-12-11-22-20(15-31)26(32)30-25(29-22)23-6-3-13-33-23/h1-10,13,28H,11-12,14-15H2,(H,29,30,32)
InChIKeyVKINGISNYJDUBU-UHFFFAOYSA-N
XLogP5.39
TPSA77.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.93
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl]-2-(furan-2-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135946610
6-[(2,6-difluorophenyl)methyl]-2-(furan-2-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917298
7-[(2-chloro-3,6-difluorophenyl)methyl]-2-(furan-2-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864135
6-[[2-(4-fluorophenyl)-1H-indol-3-yl]methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135942419
6-[[2-(4-fluorophenyl)-1H-indol-3-yl]methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135942401
2-(furan-2-yl)-6-[(4-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861405
2-(furan-2-yl)-6-[(4-propylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135920111
6-benzyl-2-(4-chlorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 137091053
2-(furan-2-yl)-6-[(2-phenyl-1H-indol-3-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24910851
2-(furan-2-yl)-6-[(4-methylsulfanylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135920031
2-tert-butyl-6-[(2-phenyl-1H-indol-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135942423
7-[(3-chloro-2,6-difluorophenyl)methyl]-2-(furan-2-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865293

Frequently Asked Questions

What is the IUPAC name of 6-[[2-(4-chlorophenyl)-1H-indol-3-yl]methyl]-2-(furan-2-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[[2-(4-chlorophenyl)-1H-indol-3-yl]methyl]-2-(furan-2-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135861662) is 6-[[2-(4-chlorophenyl)-1H-indol-3-yl]methyl]-2-(furan-2-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[[2-(4-chlorophenyl)-1H-indol-3-yl]methyl]-2-(furan-2-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[[2-(4-chlorophenyl)-1H-indol-3-yl]methyl]-2-(furan-2-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is O=c1[nH]c(-c2ccco2)nc2c1CN(Cc1c(-c3ccc(Cl)cc3)[nH]c3ccccc13)CC2.
What is the InChIKey of 6-[[2-(4-chlorophenyl)-1H-indol-3-yl]methyl]-2-(furan-2-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is VKINGISNYJDUBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN4O2/c27-17-9-7-16(8-10-17)24-19(18-4-1-2-5-21(18)28-24)14-31-12-11-22-20(15-31)26(32)30-25(29-22)23-6-3-13-33-23/h1-10,13,28H,11-12,14-15H2,(H,29,30,32).
What are the key properties of 6-[[2-(4-chlorophenyl)-1H-indol-3-yl]methyl]-2-(furan-2-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[[2-(4-chlorophenyl)-1H-indol-3-yl]methyl]-2-(furan-2-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 456.93 g/mol, XLogP of 5.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(4-chlorophenyl)-1H-indol-3-yl]methyl]-2-(furan-2-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135861662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).