methyl (3S)-6'-amino-5'-cyano-2'-ethyl-7-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate

C18H17N3O4 — CID 7311052

IUPACmethyl (3S)-6'-amino-5'-cyano-2'-ethyl-7-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
SMILESCCC1=C(C(=O)OC)[C@@]2(C(=O)Nc3c(C)cccc32)C(C#N)=C(N)O1
InChIInChI=1S/C18H17N3O4/c1-4-12-13(16(22)24-3)18(11(8-19)15(20)25-12)10-7-5-6-9(2)14(10)21-17(18)23/h5-7H,4,20H2,1-3H3,(H,21,23)/t18-/m0/s1
InChIKeyDTNIMBONCNDJCA-SFHVURJKSA-N
MW339.35 g/mol
LogP1.75
Rot. Bonds2

About methyl (3S)-6'-amino-5'-cyano-2'-ethyl-7-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate

methyl (3S)-6'-amino-5'-cyano-2'-ethyl-7-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate (PubChem CID 7311052) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is methyl (3S)-6'-amino-5'-cyano-2'-ethyl-7-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-6'-amino-5'-cyano-2'-ethyl-7-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
PubChem CID7311052
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Namemethyl (3S)-6'-amino-5'-cyano-2'-ethyl-7-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
SMILESCCC1=C(C(=O)OC)[C@@]2(C(=O)Nc3c(C)cccc32)C(C#N)=C(N)O1
InChIInChI=1S/C18H17N3O4/c1-4-12-13(16(22)24-3)18(11(8-19)15(20)25-12)10-7-5-6-9(2)14(10)21-17(18)23/h5-7H,4,20H2,1-3H3,(H,21,23)/t18-/m0/s1
InChIKeyDTNIMBONCNDJCA-SFHVURJKSA-N
XLogP1.75
TPSA114.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl (3S)-6'-amino-5'-cyano-2'-ethyl-7-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2'-amino-5'-benzoyl-6',7-dimethyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carbonitrile
CID 155670113
ethyl 6'-amino-5'-cyano-2-oxo-2'-propylspiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 2841243
ethyl 6'-amino-5'-cyano-2',4-dimethyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 11838705
ethyl 6'-amino-5-bromo-5'-cyano-2'-ethyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 2841017
methyl (3R)-6'-amino-5'-cyano-2',5-dimethyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 684935
methyl (3R)-6'-amino-5'-cyano-5-fluoro-2'-(2-methoxy-2-oxoethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 7242285
methyl (3R)-6'-amino-5-bromo-5'-cyano-2'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 1035479
ethyl (3R)-6'-amino-5-bromo-5'-cyano-2-oxo-2'-propylspiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 1378263
methyl 6'-amino-5-bromo-5'-cyano-1,2'-dimethyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate
CID 4887303
methyl (4R)-2-amino-3-cyano-1'-(2-methoxy-2-oxoethyl)-2'-methyl-5'-oxospiro[chromene-4,4'-pyrrole]-3'-carboxylate
CID 7266564
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
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

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-6'-amino-5'-cyano-2'-ethyl-7-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate?
The IUPAC name of methyl (3S)-6'-amino-5'-cyano-2'-ethyl-7-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate (CID 7311052) is methyl (3S)-6'-amino-5'-cyano-2'-ethyl-7-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate.
What is the SMILES notation for methyl (3S)-6'-amino-5'-cyano-2'-ethyl-7-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate?
The canonical SMILES for methyl (3S)-6'-amino-5'-cyano-2'-ethyl-7-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate is CCC1=C(C(=O)OC)[C@@]2(C(=O)Nc3c(C)cccc32)C(C#N)=C(N)O1.
What is the InChIKey of methyl (3S)-6'-amino-5'-cyano-2'-ethyl-7-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate?
The InChIKey is DTNIMBONCNDJCA-SFHVURJKSA-N. The full InChI is InChI=1S/C18H17N3O4/c1-4-12-13(16(22)24-3)18(11(8-19)15(20)25-12)10-7-5-6-9(2)14(10)21-17(18)23/h5-7H,4,20H2,1-3H3,(H,21,23)/t18-/m0/s1.
What are the key properties of methyl (3S)-6'-amino-5'-cyano-2'-ethyl-7-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate?
methyl (3S)-6'-amino-5'-cyano-2'-ethyl-7-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate has a molecular weight of 339.35 g/mol, XLogP of 1.75, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-6'-amino-5'-cyano-2'-ethyl-7-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate is sourced from PubChem (CID 7311052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).