ethyl 7-[[2-(7-chloro-2-ethoxycarbonylindolizin-3-yl)-4-pyridinyl]methyl]-3-pyridin-2-ylindolizine-2-carboxylate

C33H27ClN4O4 — CID 144980073

IUPACethyl 7-[[2-(7-chloro-2-ethoxycarbonylindolizin-3-yl)-4-pyridinyl]methyl]-3-pyridin-2-ylindolizine-2-carboxylate
SMILESCCOC(=O)c1cc2cc(Cl)ccn2c1-c1cc(Cc2ccn3c(-c4ccccn4)c(C(=O)OCC)cc3c2)ccn1
InChIInChI=1S/C33H27ClN4O4/c1-3-41-32(39)26-19-24-16-22(9-13-37(24)30(26)28-7-5-6-11-35-28)15-21-8-12-36-29(17-21)31-27(33(40)42-4-2)20-25-18-23(34)10-14-38(25)31/h5-14,16-20H,3-4,15H2,1-2H3
InChIKeyDBYRXHMYEPOREE-UHFFFAOYSA-N
MW579.06 g/mol
LogP6.91
Rot. Bonds8

About ethyl 7-[[2-(7-chloro-2-ethoxycarbonylindolizin-3-yl)-4-pyridinyl]methyl]-3-pyridin-2-ylindolizine-2-carboxylate

ethyl 7-[[2-(7-chloro-2-ethoxycarbonylindolizin-3-yl)-4-pyridinyl]methyl]-3-pyridin-2-ylindolizine-2-carboxylate (PubChem CID 144980073) has the molecular formula C33H27ClN4O4 and a molecular weight of 579.06 g/mol. Its IUPAC name is ethyl 7-[[2-(7-chloro-2-ethoxycarbonylindolizin-3-yl)-4-pyridinyl]methyl]-3-pyridin-2-ylindolizine-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-[[2-(7-chloro-2-ethoxycarbonylindolizin-3-yl)-4-pyridinyl]methyl]-3-pyridin-2-ylindolizine-2-carboxylate
PubChem CID144980073
Molecular FormulaC33H27ClN4O4
Molecular Weight579.06 g/mol
Exact Mass578.17
IUPAC Nameethyl 7-[[2-(7-chloro-2-ethoxycarbonylindolizin-3-yl)-4-pyridinyl]methyl]-3-pyridin-2-ylindolizine-2-carboxylate
SMILESCCOC(=O)c1cc2cc(Cl)ccn2c1-c1cc(Cc2ccn3c(-c4ccccn4)c(C(=O)OCC)cc3c2)ccn1
InChIInChI=1S/C33H27ClN4O4/c1-3-41-32(39)26-19-24-16-22(9-13-37(24)30(26)28-7-5-6-11-35-28)15-21-8-12-36-29(17-21)31-27(33(40)42-4-2)20-25-18-23(34)10-14-38(25)31/h5-14,16-20H,3-4,15H2,1-2H3
InChIKeyDBYRXHMYEPOREE-UHFFFAOYSA-N
XLogP6.91
TPSA87.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.06
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 7-[[2-(7-chloro-2-ethoxycarbonylindolizin-3-yl)-4-pyridinyl]methyl]-3-pyridin-2-ylindolizine-2-carboxylate with MolForge

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Related Compounds

Ethyl 2-(2-chlorophenyl)indolizine-1-carboxylate
CID 1491222
Ethyl 2-(4-chlorophenyl)indolizine-1-carboxylate
CID 3772753
[1-(4-Chlorophenyl)-3-(dimethylamino)propyl] 1-methylindole-3-carboxylate
CID 44409534
(1-Butylpiperidin-4-yl)methyl 3-ethylindolizine-1-carboxylate
CID 9840993
Ethyl 3-(4-chlorobenzoyl)-5-(2-pyridinyl)-1-indolizinecarboxylate
CID 1278702
Methyl 5-(2-pyridinyl)-1-indolizinecarboxylate
CID 24209026
Methyl 2-phenyl-5-(2-pyridinyl)-1-indolizinecarboxylate
CID 24209027
Ethyl 3-(4-chlorobenzoyl)-7-(2-pyridylmethylcarbamoyl)indolizine-1-carboxylate
CID 71597347
Methyl 7-phenyl-3-pyridin-2-ylindolizine-1-carboxylate
CID 86186029
Ethyl 1-[(6-chloropyridin-2-yl)methyl]-5-(trifluoromethyl)indole-7-carboxylate
CID 58306816
Ethyl 3-(4-chlorophenyl)-7-[[4-(1,1,1-trifluoro-4-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate
CID 67036569
Ethyl 3-pyridin-2-yl-1-(trifluoromethyl)indolizine-2-carboxylate
CID 118573148

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[[2-(7-chloro-2-ethoxycarbonylindolizin-3-yl)-4-pyridinyl]methyl]-3-pyridin-2-ylindolizine-2-carboxylate?
The IUPAC name of ethyl 7-[[2-(7-chloro-2-ethoxycarbonylindolizin-3-yl)-4-pyridinyl]methyl]-3-pyridin-2-ylindolizine-2-carboxylate (CID 144980073) is ethyl 7-[[2-(7-chloro-2-ethoxycarbonylindolizin-3-yl)-4-pyridinyl]methyl]-3-pyridin-2-ylindolizine-2-carboxylate.
What is the SMILES notation for ethyl 7-[[2-(7-chloro-2-ethoxycarbonylindolizin-3-yl)-4-pyridinyl]methyl]-3-pyridin-2-ylindolizine-2-carboxylate?
The canonical SMILES for ethyl 7-[[2-(7-chloro-2-ethoxycarbonylindolizin-3-yl)-4-pyridinyl]methyl]-3-pyridin-2-ylindolizine-2-carboxylate is CCOC(=O)c1cc2cc(Cl)ccn2c1-c1cc(Cc2ccn3c(-c4ccccn4)c(C(=O)OCC)cc3c2)ccn1.
What is the InChIKey of ethyl 7-[[2-(7-chloro-2-ethoxycarbonylindolizin-3-yl)-4-pyridinyl]methyl]-3-pyridin-2-ylindolizine-2-carboxylate?
The InChIKey is DBYRXHMYEPOREE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27ClN4O4/c1-3-41-32(39)26-19-24-16-22(9-13-37(24)30(26)28-7-5-6-11-35-28)15-21-8-12-36-29(17-21)31-27(33(40)42-4-2)20-25-18-23(34)10-14-38(25)31/h5-14,16-20H,3-4,15H2,1-2H3.
What are the key properties of ethyl 7-[[2-(7-chloro-2-ethoxycarbonylindolizin-3-yl)-4-pyridinyl]methyl]-3-pyridin-2-ylindolizine-2-carboxylate?
ethyl 7-[[2-(7-chloro-2-ethoxycarbonylindolizin-3-yl)-4-pyridinyl]methyl]-3-pyridin-2-ylindolizine-2-carboxylate has a molecular weight of 579.06 g/mol, XLogP of 6.91, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[[2-(7-chloro-2-ethoxycarbonylindolizin-3-yl)-4-pyridinyl]methyl]-3-pyridin-2-ylindolizine-2-carboxylate is sourced from PubChem (CID 144980073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).