5-O'-ethyl 3-O'-methyl 2'-amino-5-bromo-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate

C18H17BrN2O6 — CID 3245269

IUPAC5-O'-ethyl 3-O'-methyl 2'-amino-5-bromo-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C(=O)OC)C12C(=O)Nc1ccc(Br)cc12
InChIInChI=1S/C18H17BrN2O6/c1-4-26-16(23)12-8(2)27-14(20)13(15(22)25-3)18(12)10-7-9(19)5-6-11(10)21-17(18)24/h5-7H,4,20H2,1-3H3,(H,21,24)
InChIKeyPPBUKIHVBPNXSO-UHFFFAOYSA-N
MW437.25 g/mol
LogP1.85
Rot. Bonds3

About 5-O'-ethyl 3-O'-methyl 2'-amino-5-bromo-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate

5-O'-ethyl 3-O'-methyl 2'-amino-5-bromo-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate (PubChem CID 3245269) has the molecular formula C18H17BrN2O6 and a molecular weight of 437.25 g/mol. Its IUPAC name is 5-O'-ethyl 3-O'-methyl 2'-amino-5-bromo-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate.

Molecular Properties

Compound Name5-O'-ethyl 3-O'-methyl 2'-amino-5-bromo-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
PubChem CID3245269
Molecular FormulaC18H17BrN2O6
Molecular Weight437.25 g/mol
Exact Mass436.03
IUPAC Name5-O'-ethyl 3-O'-methyl 2'-amino-5-bromo-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C(=O)OC)C12C(=O)Nc1ccc(Br)cc12
InChIInChI=1S/C18H17BrN2O6/c1-4-26-16(23)12-8(2)27-14(20)13(15(22)25-3)18(12)10-7-9(19)5-6-11(10)21-17(18)24/h5-7H,4,20H2,1-3H3,(H,21,24)
InChIKeyPPBUKIHVBPNXSO-UHFFFAOYSA-N
XLogP1.85
TPSA116.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.25
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5'-Allyl 3'-ethyl 2'-amino-1-(2-amino-2-oxoethyl)-6'-methyl-2-oxo-1,2-dihydrospiro[indole-3,4'-pyran]-3',5'-dicarboxylate
CID 3242178
ethyl (1S,3R)-5'-bromo-2,2-dimethyl-2'-oxo-spiro[cyclopropane-3,3'-indoline]-1-carboxylate
CID 15956354
ethyl (1S,2S)-5'-bromo-2'-oxo-spiro[cyclopropane-2,3'-indoline]-1-carboxylate
CID 15956404
isopropyl (1S,2S)-5'-bromo-2'-oxo-spiro[cyclopropane-2,3'-indoline]-1-carboxylate
CID 15956419
ethyl (1S,2S,3S)-5'-bromo-3-ethyl-2'-oxo-spiro[cyclopropane-2,3'-indoline]-1-carboxylate
CID 15956443
Ethyl 2'-amino-3'-cyano-2-oxo-6'-propyl-1,2-dihydrospiro[indole-3,4'-pyran]-5'-carboxylate
CID 2841243
Ethyl 2-amino-7,7-dimethyl-2',5-dioxo-1',2',5,6,7,8-hexahydrospiro[chromene-4,3'-indole]-3-carboxylate
CID 2860287
methyl 2'-amino-7'-methyl-2,5'-dioxo-1,2-dihydro-5'H-spiro[indole-3,4'-pyrano[3,2-c]pyran]-3'-carboxylate
CID 2961860
Isopropyl 5'-acetyl-2'-amino-6'-methyl-2-oxo-1,2-dihydrospiro[indole-3,4'-pyran]-3'-carboxylate
CID 2961861
(S)-butyl 2-amino-2',5-dioxo-5,6,7,8-tetrahydrospiro[chromene-4,3'-indoline]-3-carboxylate
CID 661495
diethyl (3S)-2'-amino-1-(2-amino-2-oxoethyl)-6'-methyl-2-oxospiro[indole-3,4'-pyran]-3',5'-dicarboxylate
CID 661668
ethyl 2-amino-4',4',6',7-tetramethyl-2',5-dioxo-4'H,5H-spiro[pyrano[4,3-b]pyran-4,1'-pyrrolo[3,2,1-ij]quinoline]-3-carboxylate
CID 2958099

Frequently Asked Questions

What is the IUPAC name of 5-O'-ethyl 3-O'-methyl 2'-amino-5-bromo-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate?
The IUPAC name of 5-O'-ethyl 3-O'-methyl 2'-amino-5-bromo-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate (CID 3245269) is 5-O'-ethyl 3-O'-methyl 2'-amino-5-bromo-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate.
What is the SMILES notation for 5-O'-ethyl 3-O'-methyl 2'-amino-5-bromo-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate?
The canonical SMILES for 5-O'-ethyl 3-O'-methyl 2'-amino-5-bromo-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate is CCOC(=O)C1=C(C)OC(N)=C(C(=O)OC)C12C(=O)Nc1ccc(Br)cc12.
What is the InChIKey of 5-O'-ethyl 3-O'-methyl 2'-amino-5-bromo-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate?
The InChIKey is PPBUKIHVBPNXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O6/c1-4-26-16(23)12-8(2)27-14(20)13(15(22)25-3)18(12)10-7-9(19)5-6-11(10)21-17(18)24/h5-7H,4,20H2,1-3H3,(H,21,24).
What are the key properties of 5-O'-ethyl 3-O'-methyl 2'-amino-5-bromo-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate?
5-O'-ethyl 3-O'-methyl 2'-amino-5-bromo-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate has a molecular weight of 437.25 g/mol, XLogP of 1.85, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O'-ethyl 3-O'-methyl 2'-amino-5-bromo-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate is sourced from PubChem (CID 3245269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).