methyl 3-chloro-2-(1-methoxycarbonyl-7-methylindolizin-3-yl)-7-methylindolizine-1-carboxylate

C22H19ClN2O4 — CID 139038229

IUPACmethyl 3-chloro-2-(1-methoxycarbonyl-7-methylindolizin-3-yl)-7-methylindolizine-1-carboxylate
SMILESCOC(=O)c1cc(-c2c(C(=O)OC)c3cc(C)ccn3c2Cl)n2ccc(C)cc12
InChIInChI=1S/C22H19ClN2O4/c1-12-5-7-24-15(9-12)14(21(26)28-3)11-17(24)18-19(22(27)29-4)16-10-13(2)6-8-25(16)20(18)23/h5-11H,1-4H3
InChIKeyHBPONOBLIARVLV-UHFFFAOYSA-N
MW410.86 g/mol
LogP4.70
Rot. Bonds3

About methyl 3-chloro-2-(1-methoxycarbonyl-7-methylindolizin-3-yl)-7-methylindolizine-1-carboxylate

methyl 3-chloro-2-(1-methoxycarbonyl-7-methylindolizin-3-yl)-7-methylindolizine-1-carboxylate (PubChem CID 139038229) has the molecular formula C22H19ClN2O4 and a molecular weight of 410.86 g/mol. Its IUPAC name is methyl 3-chloro-2-(1-methoxycarbonyl-7-methylindolizin-3-yl)-7-methylindolizine-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-chloro-2-(1-methoxycarbonyl-7-methylindolizin-3-yl)-7-methylindolizine-1-carboxylate
PubChem CID139038229
Molecular FormulaC22H19ClN2O4
Molecular Weight410.86 g/mol
Exact Mass410.10
IUPAC Namemethyl 3-chloro-2-(1-methoxycarbonyl-7-methylindolizin-3-yl)-7-methylindolizine-1-carboxylate
SMILESCOC(=O)c1cc(-c2c(C(=O)OC)c3cc(C)ccn3c2Cl)n2ccc(C)cc12
InChIInChI=1S/C22H19ClN2O4/c1-12-5-7-24-15(9-12)14(21(26)28-3)11-17(24)18-19(22(27)29-4)16-10-13(2)6-8-25(16)20(18)23/h5-11H,1-4H3
InChIKeyHBPONOBLIARVLV-UHFFFAOYSA-N
XLogP4.70
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.86
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 2-(3-aminophenyl)indolizine-1-carboxylate
CID 1481502
(8-Methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-chloro-1-(2-fluoroethyl)indole-3-carboxylate
CID 118436364
(8-Methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2-fluoroethyl)indole-3-carboxylate
CID 118436681
Methyl indolizine-2-carboxylate
CID 600232
Ethyl 2-(4-fluorophenyl)indolizine-1-carboxylate
CID 1491186
Ethyl 2-(2-chlorophenyl)indolizine-1-carboxylate
CID 1491222
Ethyl 2-(4-methylphenyl)-1-indolizinecarboxylate
CID 2763671
Ethyl 2-(4-chlorophenyl)indolizine-1-carboxylate
CID 3772753
CID 6603257
CID 6603257
Ethyl 7-chloro-5,12-dioxoindolizino[2,3-g]quinoline-6-carboxylate
CID 24939278
7-Benzoyl-3-chloroindolizine-1,2-dicarboxylic acid dimethyl ester
CID 376112
2-(4-chlorophenyl)indolizine-1-carboxylic Acid
CID 1491132

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-2-(1-methoxycarbonyl-7-methylindolizin-3-yl)-7-methylindolizine-1-carboxylate?
The IUPAC name of methyl 3-chloro-2-(1-methoxycarbonyl-7-methylindolizin-3-yl)-7-methylindolizine-1-carboxylate (CID 139038229) is methyl 3-chloro-2-(1-methoxycarbonyl-7-methylindolizin-3-yl)-7-methylindolizine-1-carboxylate.
What is the SMILES notation for methyl 3-chloro-2-(1-methoxycarbonyl-7-methylindolizin-3-yl)-7-methylindolizine-1-carboxylate?
The canonical SMILES for methyl 3-chloro-2-(1-methoxycarbonyl-7-methylindolizin-3-yl)-7-methylindolizine-1-carboxylate is COC(=O)c1cc(-c2c(C(=O)OC)c3cc(C)ccn3c2Cl)n2ccc(C)cc12.
What is the InChIKey of methyl 3-chloro-2-(1-methoxycarbonyl-7-methylindolizin-3-yl)-7-methylindolizine-1-carboxylate?
The InChIKey is HBPONOBLIARVLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O4/c1-12-5-7-24-15(9-12)14(21(26)28-3)11-17(24)18-19(22(27)29-4)16-10-13(2)6-8-25(16)20(18)23/h5-11H,1-4H3.
What are the key properties of methyl 3-chloro-2-(1-methoxycarbonyl-7-methylindolizin-3-yl)-7-methylindolizine-1-carboxylate?
methyl 3-chloro-2-(1-methoxycarbonyl-7-methylindolizin-3-yl)-7-methylindolizine-1-carboxylate has a molecular weight of 410.86 g/mol, XLogP of 4.70, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-2-(1-methoxycarbonyl-7-methylindolizin-3-yl)-7-methylindolizine-1-carboxylate is sourced from PubChem (CID 139038229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).