ethyl 3-[(S)-(3-methylanilino)-phenylmethyl]indolizine-1-carboxylate

C25H24N2O2 — CID 146270141

IUPACethyl 3-[(S)-(3-methylanilino)-phenylmethyl]indolizine-1-carboxylate
SMILESCCOC(=O)c1cc([C@@H](Nc2cccc(C)c2)c2ccccc2)n2ccccc12
InChIInChI=1S/C25H24N2O2/c1-3-29-25(28)21-17-23(27-15-8-7-14-22(21)27)24(19-11-5-4-6-12-19)26-20-13-9-10-18(2)16-20/h4-17,24,26H,3H2,1-2H3/t24-/m0/s1
InChIKeyVBNVNJBJIUXTJG-DEOSSOPVSA-N
MW384.48 g/mol
LogP5.63
Rot. Bonds6

About ethyl 3-[(S)-(3-methylanilino)-phenylmethyl]indolizine-1-carboxylate

ethyl 3-[(S)-(3-methylanilino)-phenylmethyl]indolizine-1-carboxylate (PubChem CID 146270141) has the molecular formula C25H24N2O2 and a molecular weight of 384.48 g/mol. Its IUPAC name is ethyl 3-[(S)-(3-methylanilino)-phenylmethyl]indolizine-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(S)-(3-methylanilino)-phenylmethyl]indolizine-1-carboxylate
PubChem CID146270141
Molecular FormulaC25H24N2O2
Molecular Weight384.48 g/mol
Exact Mass384.18
IUPAC Nameethyl 3-[(S)-(3-methylanilino)-phenylmethyl]indolizine-1-carboxylate
SMILESCCOC(=O)c1cc([C@@H](Nc2cccc(C)c2)c2ccccc2)n2ccccc12
InChIInChI=1S/C25H24N2O2/c1-3-29-25(28)21-17-23(27-15-8-7-14-22(21)27)24(19-11-5-4-6-12-19)26-20-13-9-10-18(2)16-20/h4-17,24,26H,3H2,1-2H3/t24-/m0/s1
InChIKeyVBNVNJBJIUXTJG-DEOSSOPVSA-N
XLogP5.63
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.48
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-[(S)-(3,5-dimethylanilino)-phenylmethyl]indolizine-1-carboxylate
CID 146270137
ethyl 3-[(S)-anilino-(4-methylphenyl)methyl]indolizine-1-carboxylate
CID 146270144
ethyl 3-[(S)-ethylsulfanyl(phenyl)methyl]indolizine-1-carboxylate
CID 146270718
3-[(1-ethoxycarbonylindolizin-3-yl)-phenylmethyl]indolizine-1-carboxylic acid
CID 141317092
ethyl 3-[(S)-2-methylbutan-2-yloxy(phenyl)methyl]indolizine-1-carboxylate
CID 146270558
ethyl 3-(benzhydrylamino)benzoate
CID 172748353
ethyl 3-[(S)-3-methylbutylsulfanyl(phenyl)methyl]indolizine-1-carboxylate
CID 146270653
ethyl 3-ethylindolizine-1-carboxylate
CID 3747254
ethyl 3-acetyl-4-oxoquinolizine-1-carboxylate
CID 621106
ethyl 3-(18O)benzoylindolizine-1-carboxylate
CID 154722794
ethyl (2R)-2-(3-methylanilino)propanoate
CID 102078711
ethyl 2-(3-methylanilino)-2-(2-phenylimidazo[1,2-a]pyridin-3-yl)acetate
CID 138982849

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(S)-(3-methylanilino)-phenylmethyl]indolizine-1-carboxylate?
The IUPAC name of ethyl 3-[(S)-(3-methylanilino)-phenylmethyl]indolizine-1-carboxylate (CID 146270141) is ethyl 3-[(S)-(3-methylanilino)-phenylmethyl]indolizine-1-carboxylate.
What is the SMILES notation for ethyl 3-[(S)-(3-methylanilino)-phenylmethyl]indolizine-1-carboxylate?
The canonical SMILES for ethyl 3-[(S)-(3-methylanilino)-phenylmethyl]indolizine-1-carboxylate is CCOC(=O)c1cc([C@@H](Nc2cccc(C)c2)c2ccccc2)n2ccccc12.
What is the InChIKey of ethyl 3-[(S)-(3-methylanilino)-phenylmethyl]indolizine-1-carboxylate?
The InChIKey is VBNVNJBJIUXTJG-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H24N2O2/c1-3-29-25(28)21-17-23(27-15-8-7-14-22(21)27)24(19-11-5-4-6-12-19)26-20-13-9-10-18(2)16-20/h4-17,24,26H,3H2,1-2H3/t24-/m0/s1.
What are the key properties of ethyl 3-[(S)-(3-methylanilino)-phenylmethyl]indolizine-1-carboxylate?
ethyl 3-[(S)-(3-methylanilino)-phenylmethyl]indolizine-1-carboxylate has a molecular weight of 384.48 g/mol, XLogP of 5.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(S)-(3-methylanilino)-phenylmethyl]indolizine-1-carboxylate is sourced from PubChem (CID 146270141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).