diethyl (3S)-6'-amino-1-benzyl-5'-cyano-1'-(2,4-dimethoxyphenyl)-2-oxospiro[indole-3,4'-pyridine]-2',3'-dicarboxylate

C34H32N4O7 — CID 122207889

IUPACdiethyl (3S)-6'-amino-1-benzyl-5'-cyano-1'-(2,4-dimethoxyphenyl)-2-oxospiro[indole-3,4'-pyridine]-2',3'-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)[C@@]2(C(=O)N(Cc3ccccc3)c3ccccc32)C(C#N)=C(N)N1c1ccc(OC)cc1OC
InChIInChI=1S/C34H32N4O7/c1-5-44-31(39)28-29(32(40)45-6-2)38(26-17-16-22(42-3)18-27(26)43-4)30(36)24(19-35)34(28)23-14-10-11-15-25(23)37(33(34)41)20-21-12-8-7-9-13-21/h7-18H,5-6,20,36H2,1-4H3/t34-/m0/s1
InChIKeyVLDWTRGVXXSIFT-UMSFTDKQSA-N
MW608.65 g/mol
LogP4.08
Rot. Bonds9

About diethyl (3S)-6'-amino-1-benzyl-5'-cyano-1'-(2,4-dimethoxyphenyl)-2-oxospiro[indole-3,4'-pyridine]-2',3'-dicarboxylate

diethyl (3S)-6'-amino-1-benzyl-5'-cyano-1'-(2,4-dimethoxyphenyl)-2-oxospiro[indole-3,4'-pyridine]-2',3'-dicarboxylate (PubChem CID 122207889) has the molecular formula C34H32N4O7 and a molecular weight of 608.65 g/mol. Its IUPAC name is diethyl (3S)-6'-amino-1-benzyl-5'-cyano-1'-(2,4-dimethoxyphenyl)-2-oxospiro[indole-3,4'-pyridine]-2',3'-dicarboxylate.

Molecular Properties

Compound Namediethyl (3S)-6'-amino-1-benzyl-5'-cyano-1'-(2,4-dimethoxyphenyl)-2-oxospiro[indole-3,4'-pyridine]-2',3'-dicarboxylate
PubChem CID122207889
Molecular FormulaC34H32N4O7
Molecular Weight608.65 g/mol
Exact Mass608.23
IUPAC Namediethyl (3S)-6'-amino-1-benzyl-5'-cyano-1'-(2,4-dimethoxyphenyl)-2-oxospiro[indole-3,4'-pyridine]-2',3'-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)[C@@]2(C(=O)N(Cc3ccccc3)c3ccccc32)C(C#N)=C(N)N1c1ccc(OC)cc1OC
InChIInChI=1S/C34H32N4O7/c1-5-44-31(39)28-29(32(40)45-6-2)38(26-17-16-22(42-3)18-27(26)43-4)30(36)24(19-35)34(28)23-14-10-11-15-25(23)37(33(34)41)20-21-12-8-7-9-13-21/h7-18H,5-6,20,36H2,1-4H3/t34-/m0/s1
InChIKeyVLDWTRGVXXSIFT-UMSFTDKQSA-N
XLogP4.08
TPSA144.42 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.65
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

ethyl (3R)-6'-amino-5'-cyano-1-ethyl-2-oxo-2'-phenylspiro[indole-3,4'-pyran]-3'-carboxylate
CID 7347040
2-amino-1'-benzyl-7,7-dimethyl-2',5-dioxo-1-phenylspiro[6,8-dihydroquinoline-4,3'-indole]-3-carbonitrile
CID 132580145
(1-benzyl-3-cyano-2-oxoindol-3-yl) ethyl carbonate
CID 102343309
ethyl 6'-amino-5'-cyano-2'-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate
CID 17273129
propan-2-yl (3R)-6'-amino-1-[(3-bromophenyl)methyl]-5'-cyano-2'-methyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate
CID 92652286
methyl (3R)-6'-amino-1-[(2-chlorophenyl)methyl]-5'-cyano-2'-methyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate
CID 1394756
ethyl 2-benzyl-4-(1-benzyl-3-hydroxy-5-methoxy-2-oxoindol-3-yl)buta-2,3-dienoate
CID 102487576
3-acetyl-1,3-dibenzyl-5-methoxyindol-2-one
CID 11014506
ethyl 2-[(2S,3S)-1'-benzyl-4-cyano-2-(3,5-dichlorophenyl)-2'-oxo-5-phenylspiro[furan-3,3'-indole]-2-yl]prop-2-enoate
CID 122218094
benzyl 6'-amino-5'-cyano-1,2'-dimethyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate
CID 3156116
(4R)-2-amino-1'-[(4-fluorophenyl)methyl]-2',5-dioxo-1-phenylspiro[7H-furo[3,4-b]pyridine-4,3'-indole]-3-carbonitrile
CID 42559363
(3S)-1-benzyl-5-chloro-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 40874933

Frequently Asked Questions

What is the IUPAC name of diethyl (3S)-6'-amino-1-benzyl-5'-cyano-1'-(2,4-dimethoxyphenyl)-2-oxospiro[indole-3,4'-pyridine]-2',3'-dicarboxylate?
The IUPAC name of diethyl (3S)-6'-amino-1-benzyl-5'-cyano-1'-(2,4-dimethoxyphenyl)-2-oxospiro[indole-3,4'-pyridine]-2',3'-dicarboxylate (CID 122207889) is diethyl (3S)-6'-amino-1-benzyl-5'-cyano-1'-(2,4-dimethoxyphenyl)-2-oxospiro[indole-3,4'-pyridine]-2',3'-dicarboxylate.
What is the SMILES notation for diethyl (3S)-6'-amino-1-benzyl-5'-cyano-1'-(2,4-dimethoxyphenyl)-2-oxospiro[indole-3,4'-pyridine]-2',3'-dicarboxylate?
The canonical SMILES for diethyl (3S)-6'-amino-1-benzyl-5'-cyano-1'-(2,4-dimethoxyphenyl)-2-oxospiro[indole-3,4'-pyridine]-2',3'-dicarboxylate is CCOC(=O)C1=C(C(=O)OCC)[C@@]2(C(=O)N(Cc3ccccc3)c3ccccc32)C(C#N)=C(N)N1c1ccc(OC)cc1OC.
What is the InChIKey of diethyl (3S)-6'-amino-1-benzyl-5'-cyano-1'-(2,4-dimethoxyphenyl)-2-oxospiro[indole-3,4'-pyridine]-2',3'-dicarboxylate?
The InChIKey is VLDWTRGVXXSIFT-UMSFTDKQSA-N. The full InChI is InChI=1S/C34H32N4O7/c1-5-44-31(39)28-29(32(40)45-6-2)38(26-17-16-22(42-3)18-27(26)43-4)30(36)24(19-35)34(28)23-14-10-11-15-25(23)37(33(34)41)20-21-12-8-7-9-13-21/h7-18H,5-6,20,36H2,1-4H3/t34-/m0/s1.
What are the key properties of diethyl (3S)-6'-amino-1-benzyl-5'-cyano-1'-(2,4-dimethoxyphenyl)-2-oxospiro[indole-3,4'-pyridine]-2',3'-dicarboxylate?
diethyl (3S)-6'-amino-1-benzyl-5'-cyano-1'-(2,4-dimethoxyphenyl)-2-oxospiro[indole-3,4'-pyridine]-2',3'-dicarboxylate has a molecular weight of 608.65 g/mol, XLogP of 4.08, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3S)-6'-amino-1-benzyl-5'-cyano-1'-(2,4-dimethoxyphenyl)-2-oxospiro[indole-3,4'-pyridine]-2',3'-dicarboxylate is sourced from PubChem (CID 122207889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).