tetramethyl 1-benzyl-1'-(4-tert-butylphenyl)-2-oxospiro[indole-3,6'-pyridine]-2',3',4',5'-tetracarboxylate

C37H36N2O9 — CID 102337382

IUPACtetramethyl 1-benzyl-1'-(4-tert-butylphenyl)-2-oxospiro[indole-3,6'-pyridine]-2',3',4',5'-tetracarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(C(C)(C)C)cc2)C2(C(=O)N(Cc3ccccc3)c3ccccc32)C(C(=O)OC)=C1C(=O)OC
InChIInChI=1S/C37H36N2O9/c1-36(2,3)23-17-19-24(20-18-23)39-30(34(43)48-7)28(32(41)46-5)27(31(40)45-4)29(33(42)47-6)37(39)25-15-11-12-16-26(25)38(35(37)44)21-22-13-9-8-10-14-22/h8-20H,21H2,1-7H3
InChIKeyZYJJZUUHFHRIMW-UHFFFAOYSA-N
MW652.70 g/mol
LogP4.49
Rot. Bonds7

About tetramethyl 1-benzyl-1'-(4-tert-butylphenyl)-2-oxospiro[indole-3,6'-pyridine]-2',3',4',5'-tetracarboxylate

tetramethyl 1-benzyl-1'-(4-tert-butylphenyl)-2-oxospiro[indole-3,6'-pyridine]-2',3',4',5'-tetracarboxylate (PubChem CID 102337382) has the molecular formula C37H36N2O9 and a molecular weight of 652.70 g/mol. Its IUPAC name is tetramethyl 1-benzyl-1'-(4-tert-butylphenyl)-2-oxospiro[indole-3,6'-pyridine]-2',3',4',5'-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl 1-benzyl-1'-(4-tert-butylphenyl)-2-oxospiro[indole-3,6'-pyridine]-2',3',4',5'-tetracarboxylate
PubChem CID102337382
Molecular FormulaC37H36N2O9
Molecular Weight652.70 g/mol
Exact Mass652.24
IUPAC Nametetramethyl 1-benzyl-1'-(4-tert-butylphenyl)-2-oxospiro[indole-3,6'-pyridine]-2',3',4',5'-tetracarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(C(C)(C)C)cc2)C2(C(=O)N(Cc3ccccc3)c3ccccc32)C(C(=O)OC)=C1C(=O)OC
InChIInChI=1S/C37H36N2O9/c1-36(2,3)23-17-19-24(20-18-23)39-30(34(43)48-7)28(32(41)46-5)27(31(40)45-4)29(33(42)47-6)37(39)25-15-11-12-16-26(25)38(35(37)44)21-22-13-9-8-10-14-22/h8-20H,21H2,1-7H3
InChIKeyZYJJZUUHFHRIMW-UHFFFAOYSA-N
XLogP4.49
TPSA128.75 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.70
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(3R)-1-benzyl-2-oxo-3-(2-phenylpropan-2-ylperoxy)indol-3-yl]carbamate
CID 122363442
methyl 6-amino-1'-benzyl-3-methyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carboxylate
CID 3880145
methyl (4R)-4-acetamido-1-benzyl-2-methyl-5-oxo-4-(trifluoromethyl)pyrrole-3-carboxylate
CID 7320245
tetramethyl 1'-(4-ethoxyphenyl)-5-methyl-2-oxospiro[1H-indole-3,6'-pyridine]-2',3',4',5'-tetracarboxylate
CID 102337384
CID 102530605
CID 102530605
methyl 2'-amino-1-benzyl-6'-(hydroxymethyl)-2,8'-dioxospiro[indole-3,4'-pyrano[3,2-b]pyran]-3'-carboxylate
CID 23475751
tert-butyl N-(1-benzyl-2-oxo-3-prop-2-enylindol-3-yl)carbamate
CID 102198631
1-benzyl-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-5-chloro-3-hydroxyindol-2-one
CID 15999842
(3S)-1-benzyl-3-hydroxy-3-[(2R)-2-hydroxypropyl]indol-2-one
CID 9177438
dimethyl (2S,4R)-1'-benzyl-1-(4-bromophenyl)-2-[(E)-2-(3-chlorophenyl)ethenyl]-3,3-dicyano-2'-oxospiro[2H-pyridine-4,3'-indole]-5,6-dicarboxylate
CID 139200906
tert-butyl N-[2-[(3S)-1-benzyl-3-[(E)-2-methoxyethenyl]-2-oxoindol-3-yl]phenyl]carbamate
CID 11305928
(3R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxyindol-2-one
CID 41339158

Frequently Asked Questions

What is the IUPAC name of tetramethyl 1-benzyl-1'-(4-tert-butylphenyl)-2-oxospiro[indole-3,6'-pyridine]-2',3',4',5'-tetracarboxylate?
The IUPAC name of tetramethyl 1-benzyl-1'-(4-tert-butylphenyl)-2-oxospiro[indole-3,6'-pyridine]-2',3',4',5'-tetracarboxylate (CID 102337382) is tetramethyl 1-benzyl-1'-(4-tert-butylphenyl)-2-oxospiro[indole-3,6'-pyridine]-2',3',4',5'-tetracarboxylate.
What is the SMILES notation for tetramethyl 1-benzyl-1'-(4-tert-butylphenyl)-2-oxospiro[indole-3,6'-pyridine]-2',3',4',5'-tetracarboxylate?
The canonical SMILES for tetramethyl 1-benzyl-1'-(4-tert-butylphenyl)-2-oxospiro[indole-3,6'-pyridine]-2',3',4',5'-tetracarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(C(C)(C)C)cc2)C2(C(=O)N(Cc3ccccc3)c3ccccc32)C(C(=O)OC)=C1C(=O)OC.
What is the InChIKey of tetramethyl 1-benzyl-1'-(4-tert-butylphenyl)-2-oxospiro[indole-3,6'-pyridine]-2',3',4',5'-tetracarboxylate?
The InChIKey is ZYJJZUUHFHRIMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36N2O9/c1-36(2,3)23-17-19-24(20-18-23)39-30(34(43)48-7)28(32(41)46-5)27(31(40)45-4)29(33(42)47-6)37(39)25-15-11-12-16-26(25)38(35(37)44)21-22-13-9-8-10-14-22/h8-20H,21H2,1-7H3.
What are the key properties of tetramethyl 1-benzyl-1'-(4-tert-butylphenyl)-2-oxospiro[indole-3,6'-pyridine]-2',3',4',5'-tetracarboxylate?
tetramethyl 1-benzyl-1'-(4-tert-butylphenyl)-2-oxospiro[indole-3,6'-pyridine]-2',3',4',5'-tetracarboxylate has a molecular weight of 652.70 g/mol, XLogP of 4.49, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl 1-benzyl-1'-(4-tert-butylphenyl)-2-oxospiro[indole-3,6'-pyridine]-2',3',4',5'-tetracarboxylate is sourced from PubChem (CID 102337382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).