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

C22H25BrN2O7 — CID 3824147

IUPAC3-O'-butyl 5-O'-(2-methoxyethyl) 2'-amino-5-bromo-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
SMILESCCCCOC(=O)C1=C(N)OC(C)=C(C(=O)OCCOC)C12C(=O)Nc1ccc(Br)cc12
InChIInChI=1S/C22H25BrN2O7/c1-4-5-8-30-20(27)17-18(24)32-12(2)16(19(26)31-10-9-29-3)22(17)14-11-13(23)6-7-15(14)25-21(22)28/h6-7,11H,4-5,8-10,24H2,1-3H3,(H,25,28)
InChIKeyZOROAHKWATWFBN-UHFFFAOYSA-N
MW509.35 g/mol
LogP2.65
Rot. Bonds8

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

3-O'-butyl 5-O'-(2-methoxyethyl) 2'-amino-5-bromo-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate (PubChem CID 3824147) has the molecular formula C22H25BrN2O7 and a molecular weight of 509.35 g/mol. Its IUPAC name is 3-O'-butyl 5-O'-(2-methoxyethyl) 2'-amino-5-bromo-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate.

Molecular Properties

Compound Name3-O'-butyl 5-O'-(2-methoxyethyl) 2'-amino-5-bromo-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
PubChem CID3824147
Molecular FormulaC22H25BrN2O7
Molecular Weight509.35 g/mol
Exact Mass508.08
IUPAC Name3-O'-butyl 5-O'-(2-methoxyethyl) 2'-amino-5-bromo-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
SMILESCCCCOC(=O)C1=C(N)OC(C)=C(C(=O)OCCOC)C12C(=O)Nc1ccc(Br)cc12
InChIInChI=1S/C22H25BrN2O7/c1-4-5-8-30-20(27)17-18(24)32-12(2)16(19(26)31-10-9-29-3)22(17)14-11-13(23)6-7-15(14)25-21(22)28/h6-7,11H,4-5,8-10,24H2,1-3H3,(H,25,28)
InChIKeyZOROAHKWATWFBN-UHFFFAOYSA-N
XLogP2.65
TPSA126.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.35
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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 2'-amino-3'-cyano-2-oxo-6'-propylspiro[indoline-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
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

Frequently Asked Questions

What is the IUPAC name of 3-O'-butyl 5-O'-(2-methoxyethyl) 2'-amino-5-bromo-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate?
The IUPAC name of 3-O'-butyl 5-O'-(2-methoxyethyl) 2'-amino-5-bromo-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate (CID 3824147) is 3-O'-butyl 5-O'-(2-methoxyethyl) 2'-amino-5-bromo-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate.
What is the SMILES notation for 3-O'-butyl 5-O'-(2-methoxyethyl) 2'-amino-5-bromo-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate?
The canonical SMILES for 3-O'-butyl 5-O'-(2-methoxyethyl) 2'-amino-5-bromo-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate is CCCCOC(=O)C1=C(N)OC(C)=C(C(=O)OCCOC)C12C(=O)Nc1ccc(Br)cc12.
What is the InChIKey of 3-O'-butyl 5-O'-(2-methoxyethyl) 2'-amino-5-bromo-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate?
The InChIKey is ZOROAHKWATWFBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN2O7/c1-4-5-8-30-20(27)17-18(24)32-12(2)16(19(26)31-10-9-29-3)22(17)14-11-13(23)6-7-15(14)25-21(22)28/h6-7,11H,4-5,8-10,24H2,1-3H3,(H,25,28).
What are the key properties of 3-O'-butyl 5-O'-(2-methoxyethyl) 2'-amino-5-bromo-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate?
3-O'-butyl 5-O'-(2-methoxyethyl) 2'-amino-5-bromo-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate has a molecular weight of 509.35 g/mol, XLogP of 2.65, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O'-butyl 5-O'-(2-methoxyethyl) 2'-amino-5-bromo-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate is sourced from PubChem (CID 3824147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).