ethyl (2S)-2-(4-bromophenyl)-2,6,7,12-tetrahydroindolo[2,3-a]quinolizine-1-carboxylate

C24H21BrN2O2 — CID 56850236

IUPACethyl (2S)-2-(4-bromophenyl)-2,6,7,12-tetrahydroindolo[2,3-a]quinolizine-1-carboxylate
SMILESCCOC(=O)C1=C2c3[nH]c4ccccc4c3CCN2C=C[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C24H21BrN2O2/c1-2-29-24(28)21-17(15-7-9-16(25)10-8-15)11-13-27-14-12-19-18-5-3-4-6-20(18)26-22(19)23(21)27/h3-11,13,17,26H,2,12,14H2,1H3/t17-/m0/s1
InChIKeyRXRDLODVCVYQSY-KRWDZBQOSA-N
MW449.35 g/mol
LogP5.37
Rot. Bonds3

About ethyl (2S)-2-(4-bromophenyl)-2,6,7,12-tetrahydroindolo[2,3-a]quinolizine-1-carboxylate

ethyl (2S)-2-(4-bromophenyl)-2,6,7,12-tetrahydroindolo[2,3-a]quinolizine-1-carboxylate (PubChem CID 56850236) has the molecular formula C24H21BrN2O2 and a molecular weight of 449.35 g/mol. Its IUPAC name is ethyl (2S)-2-(4-bromophenyl)-2,6,7,12-tetrahydroindolo[2,3-a]quinolizine-1-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-2-(4-bromophenyl)-2,6,7,12-tetrahydroindolo[2,3-a]quinolizine-1-carboxylate
PubChem CID56850236
Molecular FormulaC24H21BrN2O2
Molecular Weight449.35 g/mol
Exact Mass448.08
IUPAC Nameethyl (2S)-2-(4-bromophenyl)-2,6,7,12-tetrahydroindolo[2,3-a]quinolizine-1-carboxylate
SMILESCCOC(=O)C1=C2c3[nH]c4ccccc4c3CCN2C=C[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C24H21BrN2O2/c1-2-29-24(28)21-17(15-7-9-16(25)10-8-15)11-13-27-14-12-19-18-5-3-4-6-20(18)26-22(19)23(21)27/h3-11,13,17,26H,2,12,14H2,1H3/t17-/m0/s1
InChIKeyRXRDLODVCVYQSY-KRWDZBQOSA-N
XLogP5.37
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.35
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(4-bromophenyl)-2,6,7,12-tetrahydroindolo[2,3-a]quinolizine-1-carboxylate?
The IUPAC name of ethyl (2S)-2-(4-bromophenyl)-2,6,7,12-tetrahydroindolo[2,3-a]quinolizine-1-carboxylate (CID 56850236) is ethyl (2S)-2-(4-bromophenyl)-2,6,7,12-tetrahydroindolo[2,3-a]quinolizine-1-carboxylate.
What is the SMILES notation for ethyl (2S)-2-(4-bromophenyl)-2,6,7,12-tetrahydroindolo[2,3-a]quinolizine-1-carboxylate?
The canonical SMILES for ethyl (2S)-2-(4-bromophenyl)-2,6,7,12-tetrahydroindolo[2,3-a]quinolizine-1-carboxylate is CCOC(=O)C1=C2c3[nH]c4ccccc4c3CCN2C=C[C@H]1c1ccc(Br)cc1.
What is the InChIKey of ethyl (2S)-2-(4-bromophenyl)-2,6,7,12-tetrahydroindolo[2,3-a]quinolizine-1-carboxylate?
The InChIKey is RXRDLODVCVYQSY-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H21BrN2O2/c1-2-29-24(28)21-17(15-7-9-16(25)10-8-15)11-13-27-14-12-19-18-5-3-4-6-20(18)26-22(19)23(21)27/h3-11,13,17,26H,2,12,14H2,1H3/t17-/m0/s1.
What are the key properties of ethyl (2S)-2-(4-bromophenyl)-2,6,7,12-tetrahydroindolo[2,3-a]quinolizine-1-carboxylate?
ethyl (2S)-2-(4-bromophenyl)-2,6,7,12-tetrahydroindolo[2,3-a]quinolizine-1-carboxylate has a molecular weight of 449.35 g/mol, XLogP of 5.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(4-bromophenyl)-2,6,7,12-tetrahydroindolo[2,3-a]quinolizine-1-carboxylate is sourced from PubChem (CID 56850236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).