3-(1-methyl-6-oxo-2,3-dihydropyridin-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid

C20H22N2O5 — CID 135011935

IUPAC3-(1-methyl-6-oxo-2,3-dihydropyridin-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid
SMILESCN1C(=O)C=CCC1c1c(C(=O)O)n(C(=O)OC(C)(C)C)c2ccccc12
InChIInChI=1S/C20H22N2O5/c1-20(2,3)27-19(26)22-13-9-6-5-8-12(13)16(17(22)18(24)25)14-10-7-11-15(23)21(14)4/h5-9,11,14H,10H2,1-4H3,(H,24,25)
InChIKeyYNIFEDIKPUKBIZ-UHFFFAOYSA-N
MW370.41 g/mol
LogP3.58
Rot. Bonds2

About 3-(1-methyl-6-oxo-2,3-dihydropyridin-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid

3-(1-methyl-6-oxo-2,3-dihydropyridin-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid (PubChem CID 135011935) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is 3-(1-methyl-6-oxo-2,3-dihydropyridin-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name3-(1-methyl-6-oxo-2,3-dihydropyridin-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid
PubChem CID135011935
Molecular FormulaC20H22N2O5
Molecular Weight370.41 g/mol
Exact Mass370.15
IUPAC Name3-(1-methyl-6-oxo-2,3-dihydropyridin-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid
SMILESCN1C(=O)C=CCC1c1c(C(=O)O)n(C(=O)OC(C)(C)C)c2ccccc12
InChIInChI=1S/C20H22N2O5/c1-20(2,3)27-19(26)22-13-9-6-5-8-12(13)16(17(22)18(24)25)14-10-7-11-15(23)21(14)4/h5-9,11,14H,10H2,1-4H3,(H,24,25)
InChIKeyYNIFEDIKPUKBIZ-UHFFFAOYSA-N
XLogP3.58
TPSA88.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(1-methyl-6-oxo-2,3-dihydropyridin-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid with MolForge

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Related Compounds

tert-butyl 1-methyl-3-oxo-1H-furo[3,4-b]indole-4-carboxylate
CID 102142991
tert-butyl 2-acetyl-3-fluoroindole-1-carboxylate
CID 133054826
tert-butyl 3-methyl-2-oxobenzimidazole-1-carboxylate
CID 154029435
tert-butyl (2R)-6-oxo-2-[(E)-2-phenylethenyl]-2,3-dihydropyridine-1-carboxylate
CID 146168111
15-O-benzyl 9-O-tert-butyl 17-oxo-9,15-diazatetracyclo[10.3.2.02,10.03,8]heptadeca-2(10),3,5,7-tetraene-9,15-dicarboxylate
CID 102258390
tert-butyl 2,3-dichloroindole-1-carboxylate
CID 122227437
tert-butyl 2-oxo-4-phenylquinazoline-1-carboxylate
CID 84819280
tert-butyl 8-oxo-6,7,9,10-tetrahydrocyclohepta[b]indole-5-carboxylate
CID 102202923
1-O-tert-butyl 2-O-ethyl 3-hydroxyindole-1,2-dicarboxylate
CID 133055982
tert-butyl 3-methyl-2-[2-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]ethenyl]indole-1-carboxylate
CID 162263594
tert-butyl 4-(3-oxo-2H-indazol-1-yl)piperidine-1-carboxylate
CID 155248638
1-O-tert-butyl 2-O-methyl 3-(hydroxymethyl)indole-1,2-dicarboxylate
CID 177415354

Frequently Asked Questions

What is the IUPAC name of 3-(1-methyl-6-oxo-2,3-dihydropyridin-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid?
The IUPAC name of 3-(1-methyl-6-oxo-2,3-dihydropyridin-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid (CID 135011935) is 3-(1-methyl-6-oxo-2,3-dihydropyridin-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid.
What is the SMILES notation for 3-(1-methyl-6-oxo-2,3-dihydropyridin-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid?
The canonical SMILES for 3-(1-methyl-6-oxo-2,3-dihydropyridin-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid is CN1C(=O)C=CCC1c1c(C(=O)O)n(C(=O)OC(C)(C)C)c2ccccc12.
What is the InChIKey of 3-(1-methyl-6-oxo-2,3-dihydropyridin-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid?
The InChIKey is YNIFEDIKPUKBIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5/c1-20(2,3)27-19(26)22-13-9-6-5-8-12(13)16(17(22)18(24)25)14-10-7-11-15(23)21(14)4/h5-9,11,14H,10H2,1-4H3,(H,24,25).
What are the key properties of 3-(1-methyl-6-oxo-2,3-dihydropyridin-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid?
3-(1-methyl-6-oxo-2,3-dihydropyridin-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid has a molecular weight of 370.41 g/mol, XLogP of 3.58, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methyl-6-oxo-2,3-dihydropyridin-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid is sourced from PubChem (CID 135011935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).