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

C18H12ClN3O3 — CID 46610857

IUPAC(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1H-indole-2-carboxylate
SMILESO=C(OCc1cc(=O)n2cc(Cl)ccc2n1)c1cc2ccccc2[nH]1
InChIInChI=1S/C18H12ClN3O3/c19-12-5-6-16-20-13(8-17(23)22(16)9-12)10-25-18(24)15-7-11-3-1-2-4-14(11)21-15/h1-9,21H,10H2
InChIKeyIHBFUWAWFOOLBY-UHFFFAOYSA-N
MW353.77 g/mol
LogP3.19
Rot. Bonds3

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

(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1H-indole-2-carboxylate (PubChem CID 46610857) has the molecular formula C18H12ClN3O3 and a molecular weight of 353.77 g/mol. Its IUPAC name is (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1H-indole-2-carboxylate.

Molecular Properties

Compound Name(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1H-indole-2-carboxylate
PubChem CID46610857
Molecular FormulaC18H12ClN3O3
Molecular Weight353.77 g/mol
Exact Mass353.06
IUPAC Name(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1H-indole-2-carboxylate
SMILESO=C(OCc1cc(=O)n2cc(Cl)ccc2n1)c1cc2ccccc2[nH]1
InChIInChI=1S/C18H12ClN3O3/c19-12-5-6-16-20-13(8-17(23)22(16)9-12)10-25-18(24)15-7-11-3-1-2-4-14(11)21-15/h1-9,21H,10H2
InChIKeyIHBFUWAWFOOLBY-UHFFFAOYSA-N
XLogP3.19
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.77
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(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 4-chlorobenzoate
CID 18199886
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5,7-dimethoxy-1H-indole-2-carboxylate
CID 47020851
(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 3-fluorobenzoate
CID 18199866
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-methylsulfanylbenzoate
CID 18203514
(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-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-chloro-2-nitrobenzoate
CID 18199873
(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 1H-indole-2-carboxylate
CID 7631664
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-ethoxypyridine-3-carboxylate
CID 18199863

Frequently Asked Questions

What is the IUPAC name of (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1H-indole-2-carboxylate?
The IUPAC name of (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1H-indole-2-carboxylate (CID 46610857) is (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1H-indole-2-carboxylate.
What is the SMILES notation for (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1H-indole-2-carboxylate?
The canonical SMILES for (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1H-indole-2-carboxylate is O=C(OCc1cc(=O)n2cc(Cl)ccc2n1)c1cc2ccccc2[nH]1.
What is the InChIKey of (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1H-indole-2-carboxylate?
The InChIKey is IHBFUWAWFOOLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN3O3/c19-12-5-6-16-20-13(8-17(23)22(16)9-12)10-25-18(24)15-7-11-3-1-2-4-14(11)21-15/h1-9,21H,10H2.
What are the key properties of (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1H-indole-2-carboxylate?
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1H-indole-2-carboxylate has a molecular weight of 353.77 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1H-indole-2-carboxylate is sourced from PubChem (CID 46610857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).