methyl (8R,8aS)-1-(2-hydroxyethyl)-8-(1H-indol-2-yl)-2-oxo-4,6,7,8a-tetrahydro-3H-quinoline-8-carboxylate

C21H24N2O4 — CID 10809045

IUPACmethyl (8R,8aS)-1-(2-hydroxyethyl)-8-(1H-indol-2-yl)-2-oxo-4,6,7,8a-tetrahydro-3H-quinoline-8-carboxylate
SMILESCOC(=O)[C@]1(c2cc3ccccc3[nH]2)CCC=C2CCC(=O)N(CCO)[C@@H]21
InChIInChI=1S/C21H24N2O4/c1-27-20(26)21(17-13-15-5-2-3-7-16(15)22-17)10-4-6-14-8-9-18(25)23(11-12-24)19(14)21/h2-3,5-7,13,19,22,24H,4,8-12H2,1H3/t19-,21-/m0/s1
InChIKeyMHFQAYBQZIYWDK-FPOVZHCZSA-N
MW368.43 g/mol
LogP2.28
Rot. Bonds4

About methyl (8R,8aS)-1-(2-hydroxyethyl)-8-(1H-indol-2-yl)-2-oxo-4,6,7,8a-tetrahydro-3H-quinoline-8-carboxylate

methyl (8R,8aS)-1-(2-hydroxyethyl)-8-(1H-indol-2-yl)-2-oxo-4,6,7,8a-tetrahydro-3H-quinoline-8-carboxylate (PubChem CID 10809045) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is methyl (8R,8aS)-1-(2-hydroxyethyl)-8-(1H-indol-2-yl)-2-oxo-4,6,7,8a-tetrahydro-3H-quinoline-8-carboxylate.

Molecular Properties

Compound Namemethyl (8R,8aS)-1-(2-hydroxyethyl)-8-(1H-indol-2-yl)-2-oxo-4,6,7,8a-tetrahydro-3H-quinoline-8-carboxylate
PubChem CID10809045
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Namemethyl (8R,8aS)-1-(2-hydroxyethyl)-8-(1H-indol-2-yl)-2-oxo-4,6,7,8a-tetrahydro-3H-quinoline-8-carboxylate
SMILESCOC(=O)[C@]1(c2cc3ccccc3[nH]2)CCC=C2CCC(=O)N(CCO)[C@@H]21
InChIInChI=1S/C21H24N2O4/c1-27-20(26)21(17-13-15-5-2-3-7-16(15)22-17)10-4-6-14-8-9-18(25)23(11-12-24)19(14)21/h2-3,5-7,13,19,22,24H,4,8-12H2,1H3/t19-,21-/m0/s1
InChIKeyMHFQAYBQZIYWDK-FPOVZHCZSA-N
XLogP2.28
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl (1R,21S)-14-oxo-3,13-diazapentacyclo[11.7.1.02,10.04,9.017,21]henicosa-2(10),4,6,8,17-pentaene-1-carboxylate
CID 10760322
methyl (4aS,5S)-5-(1H-indol-2-yl)-2,3,4,4a,6,8-hexahydro-1H-oxepino[4,5-c]pyridine-5-carboxylate
CID 14706149
methyl (1R,15R,16R,22R)-14-oxo-3,13-diazahexacyclo[13.7.1.02,10.04,9.013,22.016,21]tricosa-2(10),4,6,8,20-pentaene-1-carboxylate
CID 139124759
methyl 1-[2-(1H-indol-2-yl)ethyl]-5-oxopyrrolidine-3-carboxylate
CID 168694187
methyl (2R,3R)-1-benzyl-3-methyl-5-oxo-2-phenylpyrrolidine-3-carboxylate
CID 15314820
methyl 2-(1H-indole-2-carbonylamino)-1,3-dihydroindene-2-carboxylate
CID 24967591
N-[(1R,2R,3R)-2-hydroxy-3-methoxycyclohexyl]-N-methyl-2-oxo-1H-quinoline-3-carboxamide
CID 110166183
N-[(1-methoxycyclobutyl)methyl]-1H-indole-2-carboxamide
CID 103993280
N-(1-methyl-5-oxopyrrolidin-3-yl)-1H-indole-2-carboxamide
CID 110474030
N-(4-hydroxybutan-2-yl)-1H-indole-2-carboxamide
CID 81042932
1-(1H-indol-2-yl)pyrrolidine-2,5-dione
CID 163731271
methyl 6-(1H-indole-2-carbonylamino)hexanoate
CID 43407298

Frequently Asked Questions

What is the IUPAC name of methyl (8R,8aS)-1-(2-hydroxyethyl)-8-(1H-indol-2-yl)-2-oxo-4,6,7,8a-tetrahydro-3H-quinoline-8-carboxylate?
The IUPAC name of methyl (8R,8aS)-1-(2-hydroxyethyl)-8-(1H-indol-2-yl)-2-oxo-4,6,7,8a-tetrahydro-3H-quinoline-8-carboxylate (CID 10809045) is methyl (8R,8aS)-1-(2-hydroxyethyl)-8-(1H-indol-2-yl)-2-oxo-4,6,7,8a-tetrahydro-3H-quinoline-8-carboxylate.
What is the SMILES notation for methyl (8R,8aS)-1-(2-hydroxyethyl)-8-(1H-indol-2-yl)-2-oxo-4,6,7,8a-tetrahydro-3H-quinoline-8-carboxylate?
The canonical SMILES for methyl (8R,8aS)-1-(2-hydroxyethyl)-8-(1H-indol-2-yl)-2-oxo-4,6,7,8a-tetrahydro-3H-quinoline-8-carboxylate is COC(=O)[C@]1(c2cc3ccccc3[nH]2)CCC=C2CCC(=O)N(CCO)[C@@H]21.
What is the InChIKey of methyl (8R,8aS)-1-(2-hydroxyethyl)-8-(1H-indol-2-yl)-2-oxo-4,6,7,8a-tetrahydro-3H-quinoline-8-carboxylate?
The InChIKey is MHFQAYBQZIYWDK-FPOVZHCZSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-27-20(26)21(17-13-15-5-2-3-7-16(15)22-17)10-4-6-14-8-9-18(25)23(11-12-24)19(14)21/h2-3,5-7,13,19,22,24H,4,8-12H2,1H3/t19-,21-/m0/s1.
What are the key properties of methyl (8R,8aS)-1-(2-hydroxyethyl)-8-(1H-indol-2-yl)-2-oxo-4,6,7,8a-tetrahydro-3H-quinoline-8-carboxylate?
methyl (8R,8aS)-1-(2-hydroxyethyl)-8-(1H-indol-2-yl)-2-oxo-4,6,7,8a-tetrahydro-3H-quinoline-8-carboxylate has a molecular weight of 368.43 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (8R,8aS)-1-(2-hydroxyethyl)-8-(1H-indol-2-yl)-2-oxo-4,6,7,8a-tetrahydro-3H-quinoline-8-carboxylate is sourced from PubChem (CID 10809045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).