methyl (4S)-4-(1H-indol-5-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C20H20N2O3 — CID 39312801

IUPACmethyl (4S)-4-(1H-indol-5-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc2[nH]ccc2c1
InChIInChI=1S/C20H20N2O3/c1-11-17(20(24)25-2)18(19-15(22-11)4-3-5-16(19)23)13-6-7-14-12(10-13)8-9-21-14/h6-10,18,21-22H,3-5H2,1-2H3/t18-/m1/s1
InChIKeyCROYPWBRXLWGEJ-GOSISDBHSA-N
MW336.39 g/mol
LogP3.31
Rot. Bonds2

About methyl (4S)-4-(1H-indol-5-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

methyl (4S)-4-(1H-indol-5-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 39312801) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is methyl (4S)-4-(1H-indol-5-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-4-(1H-indol-5-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID39312801
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Namemethyl (4S)-4-(1H-indol-5-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc2[nH]ccc2c1
InChIInChI=1S/C20H20N2O3/c1-11-17(20(24)25-2)18(19-15(22-11)4-3-5-16(19)23)13-6-7-14-12(10-13)8-9-21-14/h6-10,18,21-22H,3-5H2,1-2H3/t18-/m1/s1
InChIKeyCROYPWBRXLWGEJ-GOSISDBHSA-N
XLogP3.31
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl (4S)-4-(1H-indol-5-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl (4R)-2-methyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 746997
methyl (4R)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 721410
methyl (4R)-4-(4-hydroxy-3-nitrophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1014704
methyl (4S)-4-(3-bromophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1101400
methyl 2-methyl-5-oxo-4-(4-phenylphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2869771
methyl (4S)-4-(4-acetyloxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1049462
methyl (4R)-4-[3-(1H-indol-5-yl)phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 71513785
methyl 4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2847792
3-acetyl-4-(4-methoxyphenyl)-2-methyl-4,6,7,8-tetrahydro-1H-quinolin-5-one
CID 14955184
ethyl 4-(3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2847402
diethyl 4-(1H-indol-5-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 50901650
cyclohexyl (4R)-4-(3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1049477

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-(1H-indol-5-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of methyl (4S)-4-(1H-indol-5-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 39312801) is methyl (4S)-4-(1H-indol-5-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for methyl (4S)-4-(1H-indol-5-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for methyl (4S)-4-(1H-indol-5-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc2[nH]ccc2c1.
What is the InChIKey of methyl (4S)-4-(1H-indol-5-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is CROYPWBRXLWGEJ-GOSISDBHSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-11-17(20(24)25-2)18(19-15(22-11)4-3-5-16(19)23)13-6-7-14-12(10-13)8-9-21-14/h6-10,18,21-22H,3-5H2,1-2H3/t18-/m1/s1.
What are the key properties of methyl (4S)-4-(1H-indol-5-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
methyl (4S)-4-(1H-indol-5-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 336.39 g/mol, XLogP of 3.31, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-(1H-indol-5-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 39312801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).