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

C23H20N2O5 — CID 6579444

IUPACethyl (3S)-2'-amino-5'-benzoyl-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
SMILESCCOC(=O)C1=C(N)OC(C)=C(C(=O)c2ccccc2)[C@]12C(=O)Nc1ccccc12
InChIInChI=1S/C23H20N2O5/c1-3-29-21(27)18-20(24)30-13(2)17(19(26)14-9-5-4-6-10-14)23(18)15-11-7-8-12-16(15)25-22(23)28/h4-12H,3,24H2,1-2H3,(H,25,28)/t23-/m0/s1
InChIKeyOSVQCMASKVAJCN-QHCPKHFHSA-N
MW404.42 g/mol
LogP2.80
Rot. Bonds4

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

ethyl (3S)-2'-amino-5'-benzoyl-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate (PubChem CID 6579444) has the molecular formula C23H20N2O5 and a molecular weight of 404.42 g/mol. Its IUPAC name is ethyl (3S)-2'-amino-5'-benzoyl-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-2'-amino-5'-benzoyl-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
PubChem CID6579444
Molecular FormulaC23H20N2O5
Molecular Weight404.42 g/mol
Exact Mass404.14
IUPAC Nameethyl (3S)-2'-amino-5'-benzoyl-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
SMILESCCOC(=O)C1=C(N)OC(C)=C(C(=O)c2ccccc2)[C@]12C(=O)Nc1ccccc12
InChIInChI=1S/C23H20N2O5/c1-3-29-21(27)18-20(24)30-13(2)17(19(26)14-9-5-4-6-10-14)23(18)15-11-7-8-12-16(15)25-22(23)28/h4-12H,3,24H2,1-2H3,(H,25,28)/t23-/m0/s1
InChIKeyOSVQCMASKVAJCN-QHCPKHFHSA-N
XLogP2.80
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-2'-amino-5'-benzoyl-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate?
The IUPAC name of ethyl (3S)-2'-amino-5'-benzoyl-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate (CID 6579444) is ethyl (3S)-2'-amino-5'-benzoyl-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate.
What is the SMILES notation for ethyl (3S)-2'-amino-5'-benzoyl-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate?
The canonical SMILES for ethyl (3S)-2'-amino-5'-benzoyl-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate is CCOC(=O)C1=C(N)OC(C)=C(C(=O)c2ccccc2)[C@]12C(=O)Nc1ccccc12.
What is the InChIKey of ethyl (3S)-2'-amino-5'-benzoyl-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate?
The InChIKey is OSVQCMASKVAJCN-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H20N2O5/c1-3-29-21(27)18-20(24)30-13(2)17(19(26)14-9-5-4-6-10-14)23(18)15-11-7-8-12-16(15)25-22(23)28/h4-12H,3,24H2,1-2H3,(H,25,28)/t23-/m0/s1.
What are the key properties of ethyl (3S)-2'-amino-5'-benzoyl-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate?
ethyl (3S)-2'-amino-5'-benzoyl-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate has a molecular weight of 404.42 g/mol, XLogP of 2.80, 4 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'-benzoyl-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate is sourced from PubChem (CID 6579444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).