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

C22H17N3O4 — CID 7258485

IUPACethyl (3S)-2'-amino-5'-cyano-2-oxo-6'-phenylspiro[1H-indole-3,4'-pyran]-3'-carboxylate
SMILESCCOC(=O)C1=C(N)OC(c2ccccc2)=C(C#N)[C@]12C(=O)Nc1ccccc12
InChIInChI=1S/C22H17N3O4/c1-2-28-20(26)17-19(24)29-18(13-8-4-3-5-9-13)15(12-23)22(17)14-10-6-7-11-16(14)25-21(22)27/h3-11H,2,24H2,1H3,(H,25,27)/t22-/m0/s1
InChIKeyZWDDNKYKEGICIU-QFIPXVFZSA-N
MW387.40 g/mol
LogP2.57
Rot. Bonds3

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

ethyl (3S)-2'-amino-5'-cyano-2-oxo-6'-phenylspiro[1H-indole-3,4'-pyran]-3'-carboxylate (PubChem CID 7258485) has the molecular formula C22H17N3O4 and a molecular weight of 387.40 g/mol. Its IUPAC name is ethyl (3S)-2'-amino-5'-cyano-2-oxo-6'-phenylspiro[1H-indole-3,4'-pyran]-3'-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-2'-amino-5'-cyano-2-oxo-6'-phenylspiro[1H-indole-3,4'-pyran]-3'-carboxylate
PubChem CID7258485
Molecular FormulaC22H17N3O4
Molecular Weight387.40 g/mol
Exact Mass387.12
IUPAC Nameethyl (3S)-2'-amino-5'-cyano-2-oxo-6'-phenylspiro[1H-indole-3,4'-pyran]-3'-carboxylate
SMILESCCOC(=O)C1=C(N)OC(c2ccccc2)=C(C#N)[C@]12C(=O)Nc1ccccc12
InChIInChI=1S/C22H17N3O4/c1-2-28-20(26)17-19(24)29-18(13-8-4-3-5-9-13)15(12-23)22(17)14-10-6-7-11-16(14)25-21(22)27/h3-11H,2,24H2,1H3,(H,25,27)/t22-/m0/s1
InChIKeyZWDDNKYKEGICIU-QFIPXVFZSA-N
XLogP2.57
TPSA114.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 6'-amino-5'-cyano-2-oxo-2'-propylspiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 2841243
ethyl (3S)-2'-amino-5'-benzoyl-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 6579444
ethyl 2'-amino-5'-benzoyl-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 3580763
5-O'-tert-butyl 3-O'-ethyl (3R)-2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
CID 1246073
3-O'-tert-butyl 5-O'-ethyl 2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
CID 3825241
ethyl (3S)-6'-amino-5'-cyano-5-fluoro-2'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 684196
ethyl (3S,7'R)-2'-amino-7'-methyl-2,5'-dioxospiro[1H-indole-3,4'-7,8-dihydropyrano[4,3-b]pyran]-3'-carboxylate
CID 6581829
3-O'-ethyl 5-O'-methyl (3S)-2'-amino-6'-(2-methoxy-2-oxoethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
CID 1215713
5-O'-ethyl 3-O'-methyl (3S)-2'-amino-6'-(2-ethoxy-2-oxoethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
CID 1215509
ethyl 2'-amino-7'-methyl-2,5'-dioxospiro[1H-indole-3,4'-6H-pyrano[3,2-c]pyridine]-3'-carboxylate
CID 6324438
5-O'-ethyl 3-O'-methyl 2'-amino-6'-(2-ethoxy-2-oxoethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
CID 3692658
ethyl (3S)-5'-amino-6'-cyano-2'-methyl-2-oxospiro[1H-indole-3,7'-thieno[3,2-b]pyran]-3'-carboxylate
CID 7335787

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-2'-amino-5'-cyano-2-oxo-6'-phenylspiro[1H-indole-3,4'-pyran]-3'-carboxylate?
The IUPAC name of ethyl (3S)-2'-amino-5'-cyano-2-oxo-6'-phenylspiro[1H-indole-3,4'-pyran]-3'-carboxylate (CID 7258485) is ethyl (3S)-2'-amino-5'-cyano-2-oxo-6'-phenylspiro[1H-indole-3,4'-pyran]-3'-carboxylate.
What is the SMILES notation for ethyl (3S)-2'-amino-5'-cyano-2-oxo-6'-phenylspiro[1H-indole-3,4'-pyran]-3'-carboxylate?
The canonical SMILES for ethyl (3S)-2'-amino-5'-cyano-2-oxo-6'-phenylspiro[1H-indole-3,4'-pyran]-3'-carboxylate is CCOC(=O)C1=C(N)OC(c2ccccc2)=C(C#N)[C@]12C(=O)Nc1ccccc12.
What is the InChIKey of ethyl (3S)-2'-amino-5'-cyano-2-oxo-6'-phenylspiro[1H-indole-3,4'-pyran]-3'-carboxylate?
The InChIKey is ZWDDNKYKEGICIU-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H17N3O4/c1-2-28-20(26)17-19(24)29-18(13-8-4-3-5-9-13)15(12-23)22(17)14-10-6-7-11-16(14)25-21(22)27/h3-11H,2,24H2,1H3,(H,25,27)/t22-/m0/s1.
What are the key properties of ethyl (3S)-2'-amino-5'-cyano-2-oxo-6'-phenylspiro[1H-indole-3,4'-pyran]-3'-carboxylate?
ethyl (3S)-2'-amino-5'-cyano-2-oxo-6'-phenylspiro[1H-indole-3,4'-pyran]-3'-carboxylate has a molecular weight of 387.40 g/mol, XLogP of 2.57, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-2'-amino-5'-cyano-2-oxo-6'-phenylspiro[1H-indole-3,4'-pyran]-3'-carboxylate is sourced from PubChem (CID 7258485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).