ethyl 3-[(S)-(3,5-dimethylanilino)-phenylmethyl]indolizine-1-carboxylate

C26H26N2O2 — CID 146270137

IUPACethyl 3-[(S)-(3,5-dimethylanilino)-phenylmethyl]indolizine-1-carboxylate
SMILESCCOC(=O)c1cc([C@@H](Nc2cc(C)cc(C)c2)c2ccccc2)n2ccccc12
InChIInChI=1S/C26H26N2O2/c1-4-30-26(29)22-17-24(28-13-9-8-12-23(22)28)25(20-10-6-5-7-11-20)27-21-15-18(2)14-19(3)16-21/h5-17,25,27H,4H2,1-3H3/t25-/m0/s1
InChIKeyRCQZTTPPGPRUBC-VWLOTQADSA-N
MW398.51 g/mol
LogP5.93
Rot. Bonds6

About ethyl 3-[(S)-(3,5-dimethylanilino)-phenylmethyl]indolizine-1-carboxylate

ethyl 3-[(S)-(3,5-dimethylanilino)-phenylmethyl]indolizine-1-carboxylate (PubChem CID 146270137) has the molecular formula C26H26N2O2 and a molecular weight of 398.51 g/mol. Its IUPAC name is ethyl 3-[(S)-(3,5-dimethylanilino)-phenylmethyl]indolizine-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(S)-(3,5-dimethylanilino)-phenylmethyl]indolizine-1-carboxylate
PubChem CID146270137
Molecular FormulaC26H26N2O2
Molecular Weight398.51 g/mol
Exact Mass398.20
IUPAC Nameethyl 3-[(S)-(3,5-dimethylanilino)-phenylmethyl]indolizine-1-carboxylate
SMILESCCOC(=O)c1cc([C@@H](Nc2cc(C)cc(C)c2)c2ccccc2)n2ccccc12
InChIInChI=1S/C26H26N2O2/c1-4-30-26(29)22-17-24(28-13-9-8-12-23(22)28)25(20-10-6-5-7-11-20)27-21-15-18(2)14-19(3)16-21/h5-17,25,27H,4H2,1-3H3/t25-/m0/s1
InChIKeyRCQZTTPPGPRUBC-VWLOTQADSA-N
XLogP5.93
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.51
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-[(S)-(3-methylanilino)-phenylmethyl]indolizine-1-carboxylate
CID 146270141
ethyl 3-[(S)-anilino-(4-methylphenyl)methyl]indolizine-1-carboxylate
CID 146270144
3-[(1-ethoxycarbonylindolizin-3-yl)-phenylmethyl]indolizine-1-carboxylic acid
CID 141317092
ethyl 3-[(S)-ethylsulfanyl(phenyl)methyl]indolizine-1-carboxylate
CID 146270718
ethyl 3-[(S)-2-methylbutan-2-yloxy(phenyl)methyl]indolizine-1-carboxylate
CID 146270558
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 3-(benzhydrylamino)benzoate
CID 172748353
ethyl 2-(1-phenylpropylamino)benzoate
CID 43322187
ethyl 3-pyridin-2-ylindolizine-1-carboxylate
CID 154722576

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(S)-(3,5-dimethylanilino)-phenylmethyl]indolizine-1-carboxylate?
The IUPAC name of ethyl 3-[(S)-(3,5-dimethylanilino)-phenylmethyl]indolizine-1-carboxylate (CID 146270137) is ethyl 3-[(S)-(3,5-dimethylanilino)-phenylmethyl]indolizine-1-carboxylate.
What is the SMILES notation for ethyl 3-[(S)-(3,5-dimethylanilino)-phenylmethyl]indolizine-1-carboxylate?
The canonical SMILES for ethyl 3-[(S)-(3,5-dimethylanilino)-phenylmethyl]indolizine-1-carboxylate is CCOC(=O)c1cc([C@@H](Nc2cc(C)cc(C)c2)c2ccccc2)n2ccccc12.
What is the InChIKey of ethyl 3-[(S)-(3,5-dimethylanilino)-phenylmethyl]indolizine-1-carboxylate?
The InChIKey is RCQZTTPPGPRUBC-VWLOTQADSA-N. The full InChI is InChI=1S/C26H26N2O2/c1-4-30-26(29)22-17-24(28-13-9-8-12-23(22)28)25(20-10-6-5-7-11-20)27-21-15-18(2)14-19(3)16-21/h5-17,25,27H,4H2,1-3H3/t25-/m0/s1.
What are the key properties of ethyl 3-[(S)-(3,5-dimethylanilino)-phenylmethyl]indolizine-1-carboxylate?
ethyl 3-[(S)-(3,5-dimethylanilino)-phenylmethyl]indolizine-1-carboxylate has a molecular weight of 398.51 g/mol, XLogP of 5.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(S)-(3,5-dimethylanilino)-phenylmethyl]indolizine-1-carboxylate is sourced from PubChem (CID 146270137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).