(5S)-5-tert-butyl-9-oxo-12-thiophen-3-yl-4,5-dihydro-3H-indolo[6,7-a]quinolizine-8-carboxylic acid

C24H22N2O3S — CID 155471955

About (5S)-5-tert-butyl-9-oxo-12-thiophen-3-yl-4,5-dihydro-3H-indolo[6,7-a]quinolizine-8-carboxylic acid

(5S)-5-tert-butyl-9-oxo-12-thiophen-3-yl-4,5-dihydro-3H-indolo[6,7-a]quinolizine-8-carboxylic acid (PubChem CID 155471955) has the molecular formula C24H22N2O3S and a molecular weight of 418.52 g/mol. Its IUPAC name is (5S)-5-tert-butyl-9-oxo-12-thiophen-3-yl-4,5-dihydro-3H-indolo[6,7-a]quinolizine-8-carboxylic acid.

Molecular Properties

• Compound Name: (5S)-5-tert-butyl-9-oxo-12-thiophen-3-yl-4,5-dihydro-3H-indolo[6,7-a]quinolizine-8-carboxylic acid
• PubChem CID: 155471955
• Molecular Formula: C24H22N2O3S
• Molecular Weight: 418.52 g/mol
• Exact Mass: 418.14
• IUPAC Name: (5S)-5-tert-butyl-9-oxo-12-thiophen-3-yl-4,5-dihydro-3H-indolo[6,7-a]quinolizine-8-carboxylic acid
• SMILES: CC(C)(C)[C@@H]1Cc2c(cc(-c3ccsc3)c3cc[nH]c23)-c2cc(=O)c(C(=O)O)cn21
• InChI: InChI=1S/C24H22N2O3S/c1-24(2,3)21-9-17-16(19-10-20(27)18(23(28)29)11-26(19)21)8-15(13-5-7-30-12-13)14-4-6-25-22(14)17/h4-8,10-12,21,25H,9H2,1-3H3,(H,28,29)/t21-/m0/s1
• InChIKey: AMVIDOWFNBGZES-NRFANRHFSA-N
• XLogP: 5.57
• TPSA: 75.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.52
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (5S)-5-tert-butyl-9-oxo-12-thiophen-3-yl-4,5-dihydro-3H-indolo[6,7-a]quinolizine-8-carboxylic acid?

The IUPAC name of (5S)-5-tert-butyl-9-oxo-12-thiophen-3-yl-4,5-dihydro-3H-indolo[6,7-a]quinolizine-8-carboxylic acid (CID 155471955) is (5S)-5-tert-butyl-9-oxo-12-thiophen-3-yl-4,5-dihydro-3H-indolo[6,7-a]quinolizine-8-carboxylic acid.

What is the SMILES notation for (5S)-5-tert-butyl-9-oxo-12-thiophen-3-yl-4,5-dihydro-3H-indolo[6,7-a]quinolizine-8-carboxylic acid?

The canonical SMILES for (5S)-5-tert-butyl-9-oxo-12-thiophen-3-yl-4,5-dihydro-3H-indolo[6,7-a]quinolizine-8-carboxylic acid is CC(C)(C)[C@@H]1Cc2c(cc(-c3ccsc3)c3cc[nH]c23)-c2cc(=O)c(C(=O)O)cn21.

What is the InChIKey of (5S)-5-tert-butyl-9-oxo-12-thiophen-3-yl-4,5-dihydro-3H-indolo[6,7-a]quinolizine-8-carboxylic acid?

The InChIKey is AMVIDOWFNBGZES-NRFANRHFSA-N. The full InChI is InChI=1S/C24H22N2O3S/c1-24(2,3)21-9-17-16(19-10-20(27)18(23(28)29)11-26(19)21)8-15(13-5-7-30-12-13)14-4-6-25-22(14)17/h4-8,10-12,21,25H,9H2,1-3H3,(H,28,29)/t21-/m0/s1.

What are the key properties of (5S)-5-tert-butyl-9-oxo-12-thiophen-3-yl-4,5-dihydro-3H-indolo[6,7-a]quinolizine-8-carboxylic acid?

(5S)-5-tert-butyl-9-oxo-12-thiophen-3-yl-4,5-dihydro-3H-indolo[6,7-a]quinolizine-8-carboxylic acid has a molecular weight of 418.52 g/mol, XLogP of 5.57, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-tert-butyl-9-oxo-12-thiophen-3-yl-4,5-dihydro-3H-indolo[6,7-a]quinolizine-8-carboxylic acid is sourced from PubChem (CID 155471955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).