tetramethyl 1'-(4-ethoxyphenyl)-5-methyl-2-oxospiro[1H-indole-3,6'-pyridine]-2',3',4',5'-tetracarboxylate

C29H28N2O10 — CID 102337384

IUPACtetramethyl 1'-(4-ethoxyphenyl)-5-methyl-2-oxospiro[1H-indole-3,6'-pyridine]-2',3',4',5'-tetracarboxylate
SMILESCCOc1ccc(N2C(C(=O)OC)=C(C(=O)OC)C(C(=O)OC)=C(C(=O)OC)C23C(=O)Nc2ccc(C)cc23)cc1
InChIInChI=1S/C29H28N2O10/c1-7-41-17-11-9-16(10-12-17)31-23(27(35)40-6)21(25(33)38-4)20(24(32)37-3)22(26(34)39-5)29(31)18-14-15(2)8-13-19(18)30-28(29)36/h8-14H,7H2,1-6H3,(H,30,36)
InChIKeyBLTOXYKCQJRMFW-UHFFFAOYSA-N
MW564.55 g/mol
LogP2.30
Rot. Bonds7

About tetramethyl 1'-(4-ethoxyphenyl)-5-methyl-2-oxospiro[1H-indole-3,6'-pyridine]-2',3',4',5'-tetracarboxylate

tetramethyl 1'-(4-ethoxyphenyl)-5-methyl-2-oxospiro[1H-indole-3,6'-pyridine]-2',3',4',5'-tetracarboxylate (PubChem CID 102337384) has the molecular formula C29H28N2O10 and a molecular weight of 564.55 g/mol. Its IUPAC name is tetramethyl 1'-(4-ethoxyphenyl)-5-methyl-2-oxospiro[1H-indole-3,6'-pyridine]-2',3',4',5'-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl 1'-(4-ethoxyphenyl)-5-methyl-2-oxospiro[1H-indole-3,6'-pyridine]-2',3',4',5'-tetracarboxylate
PubChem CID102337384
Molecular FormulaC29H28N2O10
Molecular Weight564.55 g/mol
Exact Mass564.17
IUPAC Nametetramethyl 1'-(4-ethoxyphenyl)-5-methyl-2-oxospiro[1H-indole-3,6'-pyridine]-2',3',4',5'-tetracarboxylate
SMILESCCOc1ccc(N2C(C(=O)OC)=C(C(=O)OC)C(C(=O)OC)=C(C(=O)OC)C23C(=O)Nc2ccc(C)cc23)cc1
InChIInChI=1S/C29H28N2O10/c1-7-41-17-11-9-16(10-12-17)31-23(27(35)40-6)21(25(33)38-4)20(24(32)37-3)22(26(34)39-5)29(31)18-14-15(2)8-13-19(18)30-28(29)36/h8-14H,7H2,1-6H3,(H,30,36)
InChIKeyBLTOXYKCQJRMFW-UHFFFAOYSA-N
XLogP2.30
TPSA146.77 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.55
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

methyl (6S)-7-(4-ethoxyphenyl)-6-methyl-6-[(4-methylphenyl)methylcarbamoyl]-8-oxo-5H-imidazo[1,5-a]pyrazine-1-carboxylate
CID 92891911
methyl 4-(4-ethoxyphenyl)-6-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46921015
(2R)-1-(4-ethoxyphenyl)-N-(2-methoxyethyl)-2-methyl-5-oxopyrrolidine-2-carboxamide
CID 92730993
3-(4-ethoxyanilino)-5-methyl-1,3-dihydroindol-2-one
CID 43191389
methyl 1-(4-ethoxyphenyl)-5-(4-fluorophenyl)-2-methylpyrrole-3-carboxylate
CID 102252860
ethyl (6R)-5-(4-ethoxyphenyl)-6-(3-methoxypropylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 92745191
N-(4-ethoxyphenyl)-N'-(2-hydroxy-5-methylphenyl)oxamide
CID 108514438
methyl 4-[(4-ethoxyphenyl)methylidene]-1-(4-methoxycarbonylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 4590406
methyl (4Z)-4-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-1-(4-ethoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 126065360
7-ethoxy-3,5'-dimethyl-1-phenylspiro[10H-pyrazolo[4,5-c][1,5]benzothiazepine-4,3'-1H-indole]-2'-one
CID 136808039
(2S)-5'-methyl-3-(4-methylphenyl)spiro[1,3-thiazolidine-2,3'-1H-indole]-2',4-dione
CID 7830115
methyl 3-(4-ethoxyphenyl)-1H-pyrazole-5-carboxylate
CID 2042513

Frequently Asked Questions

What is the IUPAC name of tetramethyl 1'-(4-ethoxyphenyl)-5-methyl-2-oxospiro[1H-indole-3,6'-pyridine]-2',3',4',5'-tetracarboxylate?
The IUPAC name of tetramethyl 1'-(4-ethoxyphenyl)-5-methyl-2-oxospiro[1H-indole-3,6'-pyridine]-2',3',4',5'-tetracarboxylate (CID 102337384) is tetramethyl 1'-(4-ethoxyphenyl)-5-methyl-2-oxospiro[1H-indole-3,6'-pyridine]-2',3',4',5'-tetracarboxylate.
What is the SMILES notation for tetramethyl 1'-(4-ethoxyphenyl)-5-methyl-2-oxospiro[1H-indole-3,6'-pyridine]-2',3',4',5'-tetracarboxylate?
The canonical SMILES for tetramethyl 1'-(4-ethoxyphenyl)-5-methyl-2-oxospiro[1H-indole-3,6'-pyridine]-2',3',4',5'-tetracarboxylate is CCOc1ccc(N2C(C(=O)OC)=C(C(=O)OC)C(C(=O)OC)=C(C(=O)OC)C23C(=O)Nc2ccc(C)cc23)cc1.
What is the InChIKey of tetramethyl 1'-(4-ethoxyphenyl)-5-methyl-2-oxospiro[1H-indole-3,6'-pyridine]-2',3',4',5'-tetracarboxylate?
The InChIKey is BLTOXYKCQJRMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O10/c1-7-41-17-11-9-16(10-12-17)31-23(27(35)40-6)21(25(33)38-4)20(24(32)37-3)22(26(34)39-5)29(31)18-14-15(2)8-13-19(18)30-28(29)36/h8-14H,7H2,1-6H3,(H,30,36).
What are the key properties of tetramethyl 1'-(4-ethoxyphenyl)-5-methyl-2-oxospiro[1H-indole-3,6'-pyridine]-2',3',4',5'-tetracarboxylate?
tetramethyl 1'-(4-ethoxyphenyl)-5-methyl-2-oxospiro[1H-indole-3,6'-pyridine]-2',3',4',5'-tetracarboxylate has a molecular weight of 564.55 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl 1'-(4-ethoxyphenyl)-5-methyl-2-oxospiro[1H-indole-3,6'-pyridine]-2',3',4',5'-tetracarboxylate is sourced from PubChem (CID 102337384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).