(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5,7-dimethoxy-1H-indole-2-carboxylate

C20H16ClN3O5 — CID 47020851

IUPAC(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5,7-dimethoxy-1H-indole-2-carboxylate
SMILESCOc1cc(OC)c2[nH]c(C(=O)OCc3cc(=O)n4cc(Cl)ccc4n3)cc2c1
InChIInChI=1S/C20H16ClN3O5/c1-27-14-5-11-6-15(23-19(11)16(8-14)28-2)20(26)29-10-13-7-18(25)24-9-12(21)3-4-17(24)22-13/h3-9,23H,10H2,1-2H3
InChIKeyHSABIXJMZSUAPD-UHFFFAOYSA-N
MW413.82 g/mol
LogP3.20
Rot. Bonds5

About (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5,7-dimethoxy-1H-indole-2-carboxylate

(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5,7-dimethoxy-1H-indole-2-carboxylate (PubChem CID 47020851) has the molecular formula C20H16ClN3O5 and a molecular weight of 413.82 g/mol. Its IUPAC name is (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5,7-dimethoxy-1H-indole-2-carboxylate.

Molecular Properties

Compound Name(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5,7-dimethoxy-1H-indole-2-carboxylate
PubChem CID47020851
Molecular FormulaC20H16ClN3O5
Molecular Weight413.82 g/mol
Exact Mass413.08
IUPAC Name(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5,7-dimethoxy-1H-indole-2-carboxylate
SMILESCOc1cc(OC)c2[nH]c(C(=O)OCc3cc(=O)n4cc(Cl)ccc4n3)cc2c1
InChIInChI=1S/C20H16ClN3O5/c1-27-14-5-11-6-15(23-19(11)16(8-14)28-2)20(26)29-10-13-7-18(25)24-9-12(21)3-4-17(24)22-13/h3-9,23H,10H2,1-2H3
InChIKeyHSABIXJMZSUAPD-UHFFFAOYSA-N
XLogP3.20
TPSA94.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.82
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5,7-dimethoxy-1H-indole-2-carboxylate with MolForge

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Related Compounds

(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1H-indole-2-carboxylate
CID 46610857
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-hydroxy-3-methoxybenzoate
CID 18203381
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-chlorobenzoate
CID 18199886
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methoxy-5-nitrobenzoate
CID 45352497
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-ethoxybenzoate
CID 18199867
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-but-2-enoate
CID 46827729
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-methylsulfanylbenzoate
CID 18203514
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1H-indole-2-carboxylate
CID 7681418
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-amino-3-chlorobenzoate
CID 18102747
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methylsulfanylbenzoate
CID 18199830
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-fluorobenzoate
CID 18199866
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 166333315

Frequently Asked Questions

What is the IUPAC name of (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5,7-dimethoxy-1H-indole-2-carboxylate?
The IUPAC name of (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5,7-dimethoxy-1H-indole-2-carboxylate (CID 47020851) is (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5,7-dimethoxy-1H-indole-2-carboxylate.
What is the SMILES notation for (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5,7-dimethoxy-1H-indole-2-carboxylate?
The canonical SMILES for (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5,7-dimethoxy-1H-indole-2-carboxylate is COc1cc(OC)c2[nH]c(C(=O)OCc3cc(=O)n4cc(Cl)ccc4n3)cc2c1.
What is the InChIKey of (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5,7-dimethoxy-1H-indole-2-carboxylate?
The InChIKey is HSABIXJMZSUAPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O5/c1-27-14-5-11-6-15(23-19(11)16(8-14)28-2)20(26)29-10-13-7-18(25)24-9-12(21)3-4-17(24)22-13/h3-9,23H,10H2,1-2H3.
What are the key properties of (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5,7-dimethoxy-1H-indole-2-carboxylate?
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5,7-dimethoxy-1H-indole-2-carboxylate has a molecular weight of 413.82 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5,7-dimethoxy-1H-indole-2-carboxylate is sourced from PubChem (CID 47020851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).