ethyl 7-methyl-3-[(E)-3-(10-methylphenothiazin-3-yl)prop-2-enoyl]indolizine-1-carboxylate

C28H24N2O3S — CID 127043155

IUPACethyl 7-methyl-3-[(E)-3-(10-methylphenothiazin-3-yl)prop-2-enoyl]indolizine-1-carboxylate
SMILESCCOC(=O)c1cc(C(=O)/C=C/c2ccc3c(c2)Sc2ccccc2N3C)n2ccc(C)cc12
InChIInChI=1S/C28H24N2O3S/c1-4-33-28(32)20-17-24(30-14-13-18(2)15-23(20)30)25(31)12-10-19-9-11-22-27(16-19)34-26-8-6-5-7-21(26)29(22)3/h5-17H,4H2,1-3H3/b12-10+
InChIKeyIOEGPODFVGQGJX-ZRDIBKRKSA-N
MW468.58 g/mol
LogP6.55
Rot. Bonds5

About ethyl 7-methyl-3-[(E)-3-(10-methylphenothiazin-3-yl)prop-2-enoyl]indolizine-1-carboxylate

ethyl 7-methyl-3-[(E)-3-(10-methylphenothiazin-3-yl)prop-2-enoyl]indolizine-1-carboxylate (PubChem CID 127043155) has the molecular formula C28H24N2O3S and a molecular weight of 468.58 g/mol. Its IUPAC name is ethyl 7-methyl-3-[(E)-3-(10-methylphenothiazin-3-yl)prop-2-enoyl]indolizine-1-carboxylate.

Molecular Properties

Compound Nameethyl 7-methyl-3-[(E)-3-(10-methylphenothiazin-3-yl)prop-2-enoyl]indolizine-1-carboxylate
PubChem CID127043155
Molecular FormulaC28H24N2O3S
Molecular Weight468.58 g/mol
Exact Mass468.15
IUPAC Nameethyl 7-methyl-3-[(E)-3-(10-methylphenothiazin-3-yl)prop-2-enoyl]indolizine-1-carboxylate
SMILESCCOC(=O)c1cc(C(=O)/C=C/c2ccc3c(c2)Sc2ccccc2N3C)n2ccc(C)cc12
InChIInChI=1S/C28H24N2O3S/c1-4-33-28(32)20-17-24(30-14-13-18(2)15-23(20)30)25(31)12-10-19-9-11-22-27(16-19)34-26-8-6-5-7-21(26)29(22)3/h5-17H,4H2,1-3H3/b12-10+
InChIKeyIOEGPODFVGQGJX-ZRDIBKRKSA-N
XLogP6.55
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.58
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-methyl-3-[(E)-3-(10-methylphenothiazin-3-yl)prop-2-enoyl]indolizine-1-carboxylate?
The IUPAC name of ethyl 7-methyl-3-[(E)-3-(10-methylphenothiazin-3-yl)prop-2-enoyl]indolizine-1-carboxylate (CID 127043155) is ethyl 7-methyl-3-[(E)-3-(10-methylphenothiazin-3-yl)prop-2-enoyl]indolizine-1-carboxylate.
What is the SMILES notation for ethyl 7-methyl-3-[(E)-3-(10-methylphenothiazin-3-yl)prop-2-enoyl]indolizine-1-carboxylate?
The canonical SMILES for ethyl 7-methyl-3-[(E)-3-(10-methylphenothiazin-3-yl)prop-2-enoyl]indolizine-1-carboxylate is CCOC(=O)c1cc(C(=O)/C=C/c2ccc3c(c2)Sc2ccccc2N3C)n2ccc(C)cc12.
What is the InChIKey of ethyl 7-methyl-3-[(E)-3-(10-methylphenothiazin-3-yl)prop-2-enoyl]indolizine-1-carboxylate?
The InChIKey is IOEGPODFVGQGJX-ZRDIBKRKSA-N. The full InChI is InChI=1S/C28H24N2O3S/c1-4-33-28(32)20-17-24(30-14-13-18(2)15-23(20)30)25(31)12-10-19-9-11-22-27(16-19)34-26-8-6-5-7-21(26)29(22)3/h5-17H,4H2,1-3H3/b12-10+.
What are the key properties of ethyl 7-methyl-3-[(E)-3-(10-methylphenothiazin-3-yl)prop-2-enoyl]indolizine-1-carboxylate?
ethyl 7-methyl-3-[(E)-3-(10-methylphenothiazin-3-yl)prop-2-enoyl]indolizine-1-carboxylate has a molecular weight of 468.58 g/mol, XLogP of 6.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-methyl-3-[(E)-3-(10-methylphenothiazin-3-yl)prop-2-enoyl]indolizine-1-carboxylate is sourced from PubChem (CID 127043155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).