ethyl 7-(dimethylamino)-3-(phenothiazine-10-carbonyl)indolizine-1-carboxylate

C26H23N3O3S — CID 71517690

IUPACethyl 7-(dimethylamino)-3-(phenothiazine-10-carbonyl)indolizine-1-carboxylate
SMILESCCOC(=O)c1cc(C(=O)N2c3ccccc3Sc3ccccc32)n2ccc(N(C)C)cc12
InChIInChI=1S/C26H23N3O3S/c1-4-32-26(31)18-16-22(28-14-13-17(27(2)3)15-21(18)28)25(30)29-19-9-5-7-11-23(19)33-24-12-8-6-10-20(24)29/h5-16H,4H2,1-3H3
InChIKeyIRIXDHWVSJEXSC-UHFFFAOYSA-N
MW457.56 g/mol
LogP5.63
Rot. Bonds4

About ethyl 7-(dimethylamino)-3-(phenothiazine-10-carbonyl)indolizine-1-carboxylate

ethyl 7-(dimethylamino)-3-(phenothiazine-10-carbonyl)indolizine-1-carboxylate (PubChem CID 71517690) has the molecular formula C26H23N3O3S and a molecular weight of 457.56 g/mol. Its IUPAC name is ethyl 7-(dimethylamino)-3-(phenothiazine-10-carbonyl)indolizine-1-carboxylate.

Molecular Properties

Compound Nameethyl 7-(dimethylamino)-3-(phenothiazine-10-carbonyl)indolizine-1-carboxylate
PubChem CID71517690
Molecular FormulaC26H23N3O3S
Molecular Weight457.56 g/mol
Exact Mass457.15
IUPAC Nameethyl 7-(dimethylamino)-3-(phenothiazine-10-carbonyl)indolizine-1-carboxylate
SMILESCCOC(=O)c1cc(C(=O)N2c3ccccc3Sc3ccccc32)n2ccc(N(C)C)cc12
InChIInChI=1S/C26H23N3O3S/c1-4-32-26(31)18-16-22(28-14-13-17(27(2)3)15-21(18)28)25(30)29-19-9-5-7-11-23(19)33-24-12-8-6-10-20(24)29/h5-16H,4H2,1-3H3
InChIKeyIRIXDHWVSJEXSC-UHFFFAOYSA-N
XLogP5.63
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.56
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-(dimethylamino)-3-(phenothiazine-10-carbonyl)indolizine-1-carboxylate?
The IUPAC name of ethyl 7-(dimethylamino)-3-(phenothiazine-10-carbonyl)indolizine-1-carboxylate (CID 71517690) is ethyl 7-(dimethylamino)-3-(phenothiazine-10-carbonyl)indolizine-1-carboxylate.
What is the SMILES notation for ethyl 7-(dimethylamino)-3-(phenothiazine-10-carbonyl)indolizine-1-carboxylate?
The canonical SMILES for ethyl 7-(dimethylamino)-3-(phenothiazine-10-carbonyl)indolizine-1-carboxylate is CCOC(=O)c1cc(C(=O)N2c3ccccc3Sc3ccccc32)n2ccc(N(C)C)cc12.
What is the InChIKey of ethyl 7-(dimethylamino)-3-(phenothiazine-10-carbonyl)indolizine-1-carboxylate?
The InChIKey is IRIXDHWVSJEXSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O3S/c1-4-32-26(31)18-16-22(28-14-13-17(27(2)3)15-21(18)28)25(30)29-19-9-5-7-11-23(19)33-24-12-8-6-10-20(24)29/h5-16H,4H2,1-3H3.
What are the key properties of ethyl 7-(dimethylamino)-3-(phenothiazine-10-carbonyl)indolizine-1-carboxylate?
ethyl 7-(dimethylamino)-3-(phenothiazine-10-carbonyl)indolizine-1-carboxylate has a molecular weight of 457.56 g/mol, XLogP of 5.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(dimethylamino)-3-(phenothiazine-10-carbonyl)indolizine-1-carboxylate is sourced from PubChem (CID 71517690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).