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

C22H16FN3O4 — CID 2961977

IUPACbenzyl 6'-amino-5'-cyano-5-fluoro-2'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)C2(C(=O)Nc3ccc(F)cc32)C(C#N)=C(N)O1
InChIInChI=1S/C22H16FN3O4/c1-12-18(20(27)29-11-13-5-3-2-4-6-13)22(16(10-24)19(25)30-12)15-9-14(23)7-8-17(15)26-21(22)28/h2-9H,11,25H2,1H3,(H,26,28)
InChIKeyQFIRLRTVBMTGKU-UHFFFAOYSA-N
MW405.39 g/mol
LogP2.76
Rot. Bonds3

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

benzyl 6'-amino-5'-cyano-5-fluoro-2'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate (PubChem CID 2961977) has the molecular formula C22H16FN3O4 and a molecular weight of 405.39 g/mol. Its IUPAC name is benzyl 6'-amino-5'-cyano-5-fluoro-2'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate.

Molecular Properties

Compound Namebenzyl 6'-amino-5'-cyano-5-fluoro-2'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
PubChem CID2961977
Molecular FormulaC22H16FN3O4
Molecular Weight405.39 g/mol
Exact Mass405.11
IUPAC Namebenzyl 6'-amino-5'-cyano-5-fluoro-2'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)C2(C(=O)Nc3ccc(F)cc32)C(C#N)=C(N)O1
InChIInChI=1S/C22H16FN3O4/c1-12-18(20(27)29-11-13-5-3-2-4-6-13)22(16(10-24)19(25)30-12)15-9-14(23)7-8-17(15)26-21(22)28/h2-9H,11,25H2,1H3,(H,26,28)
InChIKeyQFIRLRTVBMTGKU-UHFFFAOYSA-N
XLogP2.76
TPSA114.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.39
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl 6'-amino-5'-cyano-5-fluoro-2'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate?
The IUPAC name of benzyl 6'-amino-5'-cyano-5-fluoro-2'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate (CID 2961977) is benzyl 6'-amino-5'-cyano-5-fluoro-2'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate.
What is the SMILES notation for benzyl 6'-amino-5'-cyano-5-fluoro-2'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate?
The canonical SMILES for benzyl 6'-amino-5'-cyano-5-fluoro-2'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate is CC1=C(C(=O)OCc2ccccc2)C2(C(=O)Nc3ccc(F)cc32)C(C#N)=C(N)O1.
What is the InChIKey of benzyl 6'-amino-5'-cyano-5-fluoro-2'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate?
The InChIKey is QFIRLRTVBMTGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN3O4/c1-12-18(20(27)29-11-13-5-3-2-4-6-13)22(16(10-24)19(25)30-12)15-9-14(23)7-8-17(15)26-21(22)28/h2-9H,11,25H2,1H3,(H,26,28).
What are the key properties of benzyl 6'-amino-5'-cyano-5-fluoro-2'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate?
benzyl 6'-amino-5'-cyano-5-fluoro-2'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate has a molecular weight of 405.39 g/mol, XLogP of 2.76, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6'-amino-5'-cyano-5-fluoro-2'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate is sourced from PubChem (CID 2961977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).