benzyl 6'-amino-5'-cyano-1,2'-dimethyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate

C23H19N3O4 — CID 3156116

IUPACbenzyl 6'-amino-5'-cyano-1,2'-dimethyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)C2(C(=O)N(C)c3ccccc32)C(C#N)=C(N)O1
InChIInChI=1S/C23H19N3O4/c1-14-19(21(27)29-13-15-8-4-3-5-9-15)23(17(12-24)20(25)30-14)16-10-6-7-11-18(16)26(2)22(23)28/h3-11H,13,25H2,1-2H3
InChIKeyYOHLMEMRIALXFO-UHFFFAOYSA-N
MW401.42 g/mol
LogP2.64
Rot. Bonds3

About benzyl 6'-amino-5'-cyano-1,2'-dimethyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate

benzyl 6'-amino-5'-cyano-1,2'-dimethyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate (PubChem CID 3156116) has the molecular formula C23H19N3O4 and a molecular weight of 401.42 g/mol. Its IUPAC name is benzyl 6'-amino-5'-cyano-1,2'-dimethyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate.

Molecular Properties

Compound Namebenzyl 6'-amino-5'-cyano-1,2'-dimethyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate
PubChem CID3156116
Molecular FormulaC23H19N3O4
Molecular Weight401.42 g/mol
Exact Mass401.14
IUPAC Namebenzyl 6'-amino-5'-cyano-1,2'-dimethyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)C2(C(=O)N(C)c3ccccc32)C(C#N)=C(N)O1
InChIInChI=1S/C23H19N3O4/c1-14-19(21(27)29-13-15-8-4-3-5-9-15)23(17(12-24)20(25)30-14)16-10-6-7-11-18(16)26(2)22(23)28/h3-11H,13,25H2,1-2H3
InChIKeyYOHLMEMRIALXFO-UHFFFAOYSA-N
XLogP2.64
TPSA105.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-O-benzyl 3-O'-ethyl 2'-amino-1',2-dimethyl-5-oxospiro[furan-4,4'-quinoline]-3,3'-dicarboxylate
CID 17060880
3-O-benzyl 3-O'-methyl (4S)-2'-amino-1',2-dimethyl-5-oxospiro[furan-4,4'-quinoline]-3,3'-dicarboxylate
CID 29056137
methyl 6'-amino-5-bromo-5'-cyano-1,2'-dimethyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate
CID 4887303
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
5-O'-ethyl 3-O'-methyl (3R)-2'-amino-1,6'-dimethyl-2-oxospiro[indole-3,4'-pyran]-3',5'-dicarboxylate
CID 1215547
2-methoxyethyl 6'-amino-5'-cyano-2'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,4'-pyran]-3'-carboxylate
CID 3711505
ethyl (3R)-6'-amino-5'-cyano-1-ethyl-2-oxo-2'-phenylspiro[indole-3,4'-pyran]-3'-carboxylate
CID 7347040
ethyl (3R)-5'-acetyl-2'-amino-1,6'-dimethyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate
CID 1215544
ethyl 5'-amino-6'-cyano-1,2'-dimethyl-2-oxospiro[indole-3,7'-thieno[3,2-b]pyran]-3'-carboxylate
CID 5299314
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
5-O'-benzyl 3-O'-methyl 2'-amino-6'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,4'-pyran]-3',5'-dicarboxylate
CID 17272946

Frequently Asked Questions

What is the IUPAC name of benzyl 6'-amino-5'-cyano-1,2'-dimethyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate?
The IUPAC name of benzyl 6'-amino-5'-cyano-1,2'-dimethyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate (CID 3156116) is benzyl 6'-amino-5'-cyano-1,2'-dimethyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate.
What is the SMILES notation for benzyl 6'-amino-5'-cyano-1,2'-dimethyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate?
The canonical SMILES for benzyl 6'-amino-5'-cyano-1,2'-dimethyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate is CC1=C(C(=O)OCc2ccccc2)C2(C(=O)N(C)c3ccccc32)C(C#N)=C(N)O1.
What is the InChIKey of benzyl 6'-amino-5'-cyano-1,2'-dimethyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate?
The InChIKey is YOHLMEMRIALXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O4/c1-14-19(21(27)29-13-15-8-4-3-5-9-15)23(17(12-24)20(25)30-14)16-10-6-7-11-18(16)26(2)22(23)28/h3-11H,13,25H2,1-2H3.
What are the key properties of benzyl 6'-amino-5'-cyano-1,2'-dimethyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate?
benzyl 6'-amino-5'-cyano-1,2'-dimethyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate has a molecular weight of 401.42 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6'-amino-5'-cyano-1,2'-dimethyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate is sourced from PubChem (CID 3156116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).