ethyl 5-methyl-3-(phenothiazine-10-carbonyl)indolizine-1-carboxylate

C25H20N2O3S — CID 71517689

IUPACethyl 5-methyl-3-(phenothiazine-10-carbonyl)indolizine-1-carboxylate
SMILESCCOC(=O)c1cc(C(=O)N2c3ccccc3Sc3ccccc32)n2c(C)cccc12
InChIInChI=1S/C25H20N2O3S/c1-3-30-25(29)17-15-21(26-16(2)9-8-12-18(17)26)24(28)27-19-10-4-6-13-22(19)31-23-14-7-5-11-20(23)27/h4-15H,3H2,1-2H3
InChIKeyBPDVBLBEFYAWNL-UHFFFAOYSA-N
MW428.51 g/mol
LogP5.87
Rot. Bonds3

About ethyl 5-methyl-3-(phenothiazine-10-carbonyl)indolizine-1-carboxylate

ethyl 5-methyl-3-(phenothiazine-10-carbonyl)indolizine-1-carboxylate (PubChem CID 71517689) has the molecular formula C25H20N2O3S and a molecular weight of 428.51 g/mol. Its IUPAC name is ethyl 5-methyl-3-(phenothiazine-10-carbonyl)indolizine-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-3-(phenothiazine-10-carbonyl)indolizine-1-carboxylate
PubChem CID71517689
Molecular FormulaC25H20N2O3S
Molecular Weight428.51 g/mol
Exact Mass428.12
IUPAC Nameethyl 5-methyl-3-(phenothiazine-10-carbonyl)indolizine-1-carboxylate
SMILESCCOC(=O)c1cc(C(=O)N2c3ccccc3Sc3ccccc32)n2c(C)cccc12
InChIInChI=1S/C25H20N2O3S/c1-3-30-25(29)17-15-21(26-16(2)9-8-12-18(17)26)24(28)27-19-10-4-6-13-22(19)31-23-14-7-5-11-20(23)27/h4-15H,3H2,1-2H3
InChIKeyBPDVBLBEFYAWNL-UHFFFAOYSA-N
XLogP5.87
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.51
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-3-(phenothiazine-10-carbonyl)indolizine-1-carboxylate?
The IUPAC name of ethyl 5-methyl-3-(phenothiazine-10-carbonyl)indolizine-1-carboxylate (CID 71517689) is ethyl 5-methyl-3-(phenothiazine-10-carbonyl)indolizine-1-carboxylate.
What is the SMILES notation for ethyl 5-methyl-3-(phenothiazine-10-carbonyl)indolizine-1-carboxylate?
The canonical SMILES for ethyl 5-methyl-3-(phenothiazine-10-carbonyl)indolizine-1-carboxylate is CCOC(=O)c1cc(C(=O)N2c3ccccc3Sc3ccccc32)n2c(C)cccc12.
What is the InChIKey of ethyl 5-methyl-3-(phenothiazine-10-carbonyl)indolizine-1-carboxylate?
The InChIKey is BPDVBLBEFYAWNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O3S/c1-3-30-25(29)17-15-21(26-16(2)9-8-12-18(17)26)24(28)27-19-10-4-6-13-22(19)31-23-14-7-5-11-20(23)27/h4-15H,3H2,1-2H3.
What are the key properties of ethyl 5-methyl-3-(phenothiazine-10-carbonyl)indolizine-1-carboxylate?
ethyl 5-methyl-3-(phenothiazine-10-carbonyl)indolizine-1-carboxylate has a molecular weight of 428.51 g/mol, XLogP of 5.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-3-(phenothiazine-10-carbonyl)indolizine-1-carboxylate is sourced from PubChem (CID 71517689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).