ethyl (3R)-6'-amino-5'-cyano-1-ethyl-2-oxo-2'-phenylspiro[indole-3,4'-pyran]-3'-carboxylate

C24H21N3O4 — CID 7347040

IUPACethyl (3R)-6'-amino-5'-cyano-1-ethyl-2-oxo-2'-phenylspiro[indole-3,4'-pyran]-3'-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)OC(N)=C(C#N)[C@@]12C(=O)N(CC)c1ccccc12
InChIInChI=1S/C24H21N3O4/c1-3-27-18-13-9-8-12-16(18)24(23(27)29)17(14-25)21(26)31-20(15-10-6-5-7-11-15)19(24)22(28)30-4-2/h5-13H,3-4,26H2,1-2H3/t24-/m1/s1
InChIKeyQCWPAMMKYIDPGN-XMMPIXPASA-N
MW415.45 g/mol
LogP2.99
Rot. Bonds4

About ethyl (3R)-6'-amino-5'-cyano-1-ethyl-2-oxo-2'-phenylspiro[indole-3,4'-pyran]-3'-carboxylate

ethyl (3R)-6'-amino-5'-cyano-1-ethyl-2-oxo-2'-phenylspiro[indole-3,4'-pyran]-3'-carboxylate (PubChem CID 7347040) has the molecular formula C24H21N3O4 and a molecular weight of 415.45 g/mol. Its IUPAC name is ethyl (3R)-6'-amino-5'-cyano-1-ethyl-2-oxo-2'-phenylspiro[indole-3,4'-pyran]-3'-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-6'-amino-5'-cyano-1-ethyl-2-oxo-2'-phenylspiro[indole-3,4'-pyran]-3'-carboxylate
PubChem CID7347040
Molecular FormulaC24H21N3O4
Molecular Weight415.45 g/mol
Exact Mass415.15
IUPAC Nameethyl (3R)-6'-amino-5'-cyano-1-ethyl-2-oxo-2'-phenylspiro[indole-3,4'-pyran]-3'-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)OC(N)=C(C#N)[C@@]12C(=O)N(CC)c1ccccc12
InChIInChI=1S/C24H21N3O4/c1-3-27-18-13-9-8-12-16(18)24(23(27)29)17(14-25)21(26)31-20(15-10-6-5-7-11-15)19(24)22(28)30-4-2/h5-13H,3-4,26H2,1-2H3/t24-/m1/s1
InChIKeyQCWPAMMKYIDPGN-XMMPIXPASA-N
XLogP2.99
TPSA105.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
(3R)-6'-amino-1-ethyl-3'-methyl-2-oxo-1'-phenylspiro[indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carbonitrile
CID 7177430
2-methoxyethyl 6'-amino-5'-cyano-2'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,4'-pyran]-3'-carboxylate
CID 3711505
3-O'-ethyl 5-O'-(2-methoxyethyl) 2'-amino-1-ethyl-6'-methyl-2-oxospiro[indole-3,4'-pyran]-3',5'-dicarboxylate
CID 17273074
benzyl 6'-amino-5'-cyano-1,2'-dimethyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate
CID 3156116
3-O'-ethyl 5-O'-prop-2-enyl 2'-amino-1-ethyl-6'-methyl-2-oxospiro[indole-3,4'-pyran]-3',5'-dicarboxylate
CID 17273075
ethyl (3S)-2'-amino-5'-cyano-2-oxo-6'-phenylspiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 7258485
(4S)-6-amino-1'-ethyl-3-methyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 942983
methyl (3R)-6'-amino-1-[(2-chlorophenyl)methyl]-5'-cyano-2'-methyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate
CID 1394756
ethyl (4R)-2-amino-3-cyano-2'-(2-ethoxy-2-oxoethyl)-1'-(2-methoxy-2-oxoethyl)-5'-oxospiro[chromene-4,4'-pyrrole]-3'-carboxylate
CID 2301860
(3S)-2'-amino-1-ethyl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]chromene]-3'-carbonitrile
CID 7348379
propan-2-yl (3R)-6'-amino-1-[(3-bromophenyl)methyl]-5'-cyano-2'-methyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate
CID 92652286

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-6'-amino-5'-cyano-1-ethyl-2-oxo-2'-phenylspiro[indole-3,4'-pyran]-3'-carboxylate?
The IUPAC name of ethyl (3R)-6'-amino-5'-cyano-1-ethyl-2-oxo-2'-phenylspiro[indole-3,4'-pyran]-3'-carboxylate (CID 7347040) is ethyl (3R)-6'-amino-5'-cyano-1-ethyl-2-oxo-2'-phenylspiro[indole-3,4'-pyran]-3'-carboxylate.
What is the SMILES notation for ethyl (3R)-6'-amino-5'-cyano-1-ethyl-2-oxo-2'-phenylspiro[indole-3,4'-pyran]-3'-carboxylate?
The canonical SMILES for ethyl (3R)-6'-amino-5'-cyano-1-ethyl-2-oxo-2'-phenylspiro[indole-3,4'-pyran]-3'-carboxylate is CCOC(=O)C1=C(c2ccccc2)OC(N)=C(C#N)[C@@]12C(=O)N(CC)c1ccccc12.
What is the InChIKey of ethyl (3R)-6'-amino-5'-cyano-1-ethyl-2-oxo-2'-phenylspiro[indole-3,4'-pyran]-3'-carboxylate?
The InChIKey is QCWPAMMKYIDPGN-XMMPIXPASA-N. The full InChI is InChI=1S/C24H21N3O4/c1-3-27-18-13-9-8-12-16(18)24(23(27)29)17(14-25)21(26)31-20(15-10-6-5-7-11-15)19(24)22(28)30-4-2/h5-13H,3-4,26H2,1-2H3/t24-/m1/s1.
What are the key properties of ethyl (3R)-6'-amino-5'-cyano-1-ethyl-2-oxo-2'-phenylspiro[indole-3,4'-pyran]-3'-carboxylate?
ethyl (3R)-6'-amino-5'-cyano-1-ethyl-2-oxo-2'-phenylspiro[indole-3,4'-pyran]-3'-carboxylate has a molecular weight of 415.45 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-6'-amino-5'-cyano-1-ethyl-2-oxo-2'-phenylspiro[indole-3,4'-pyran]-3'-carboxylate is sourced from PubChem (CID 7347040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).