(5S)-5-tert-butyl-12-(furan-2-yl)-9-oxo-4,5-dihydro-1H-indolo[5,4-a]quinolizine-8-carboxylic acid

C24H22N2O4 — CID 155471737

IUPAC(5S)-5-tert-butyl-12-(furan-2-yl)-9-oxo-4,5-dihydro-1H-indolo[5,4-a]quinolizine-8-carboxylic acid
SMILESCC(C)(C)[C@@H]1Cc2c(cc(-c3ccco3)c3[nH]ccc23)-c2cc(=O)c(C(=O)O)cn21
InChIInChI=1S/C24H22N2O4/c1-24(2,3)21-10-14-13-6-7-25-22(13)16(20-5-4-8-30-20)9-15(14)18-11-19(27)17(23(28)29)12-26(18)21/h4-9,11-12,21,25H,10H2,1-3H3,(H,28,29)/t21-/m0/s1
InChIKeyDTJITURATCIBDQ-NRFANRHFSA-N
MW402.45 g/mol
LogP5.10
Rot. Bonds2

About (5S)-5-tert-butyl-12-(furan-2-yl)-9-oxo-4,5-dihydro-1H-indolo[5,4-a]quinolizine-8-carboxylic acid

(5S)-5-tert-butyl-12-(furan-2-yl)-9-oxo-4,5-dihydro-1H-indolo[5,4-a]quinolizine-8-carboxylic acid (PubChem CID 155471737) has the molecular formula C24H22N2O4 and a molecular weight of 402.45 g/mol. Its IUPAC name is (5S)-5-tert-butyl-12-(furan-2-yl)-9-oxo-4,5-dihydro-1H-indolo[5,4-a]quinolizine-8-carboxylic acid.

Molecular Properties

Compound Name(5S)-5-tert-butyl-12-(furan-2-yl)-9-oxo-4,5-dihydro-1H-indolo[5,4-a]quinolizine-8-carboxylic acid
PubChem CID155471737
Molecular FormulaC24H22N2O4
Molecular Weight402.45 g/mol
Exact Mass402.16
IUPAC Name(5S)-5-tert-butyl-12-(furan-2-yl)-9-oxo-4,5-dihydro-1H-indolo[5,4-a]quinolizine-8-carboxylic acid
SMILESCC(C)(C)[C@@H]1Cc2c(cc(-c3ccco3)c3[nH]ccc23)-c2cc(=O)c(C(=O)O)cn21
InChIInChI=1S/C24H22N2O4/c1-24(2,3)21-10-14-13-6-7-25-22(13)16(20-5-4-8-30-20)9-15(14)18-11-19(27)17(23(28)29)12-26(18)21/h4-9,11-12,21,25H,10H2,1-3H3,(H,28,29)/t21-/m0/s1
InChIKeyDTJITURATCIBDQ-NRFANRHFSA-N
XLogP5.10
TPSA88.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.45
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-tert-butyl-12-(furan-2-yl)-9-oxo-4,5-dihydro-1H-indolo[5,4-a]quinolizine-8-carboxylic acid?
The IUPAC name of (5S)-5-tert-butyl-12-(furan-2-yl)-9-oxo-4,5-dihydro-1H-indolo[5,4-a]quinolizine-8-carboxylic acid (CID 155471737) is (5S)-5-tert-butyl-12-(furan-2-yl)-9-oxo-4,5-dihydro-1H-indolo[5,4-a]quinolizine-8-carboxylic acid.
What is the SMILES notation for (5S)-5-tert-butyl-12-(furan-2-yl)-9-oxo-4,5-dihydro-1H-indolo[5,4-a]quinolizine-8-carboxylic acid?
The canonical SMILES for (5S)-5-tert-butyl-12-(furan-2-yl)-9-oxo-4,5-dihydro-1H-indolo[5,4-a]quinolizine-8-carboxylic acid is CC(C)(C)[C@@H]1Cc2c(cc(-c3ccco3)c3[nH]ccc23)-c2cc(=O)c(C(=O)O)cn21.
What is the InChIKey of (5S)-5-tert-butyl-12-(furan-2-yl)-9-oxo-4,5-dihydro-1H-indolo[5,4-a]quinolizine-8-carboxylic acid?
The InChIKey is DTJITURATCIBDQ-NRFANRHFSA-N. The full InChI is InChI=1S/C24H22N2O4/c1-24(2,3)21-10-14-13-6-7-25-22(13)16(20-5-4-8-30-20)9-15(14)18-11-19(27)17(23(28)29)12-26(18)21/h4-9,11-12,21,25H,10H2,1-3H3,(H,28,29)/t21-/m0/s1.
What are the key properties of (5S)-5-tert-butyl-12-(furan-2-yl)-9-oxo-4,5-dihydro-1H-indolo[5,4-a]quinolizine-8-carboxylic acid?
(5S)-5-tert-butyl-12-(furan-2-yl)-9-oxo-4,5-dihydro-1H-indolo[5,4-a]quinolizine-8-carboxylic acid has a molecular weight of 402.45 g/mol, XLogP of 5.10, 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-12-(furan-2-yl)-9-oxo-4,5-dihydro-1H-indolo[5,4-a]quinolizine-8-carboxylic acid is sourced from PubChem (CID 155471737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).