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

C26H25BrN2O6 — CID 2961862

IUPAC5-O'-benzyl 3-O'-tert-butyl 2'-amino-5-bromo-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)C2(C(=O)Nc3ccc(Br)cc32)C(C(=O)OC(C)(C)C)=C(N)O1
InChIInChI=1S/C26H25BrN2O6/c1-14-19(22(30)33-13-15-8-6-5-7-9-15)26(17-12-16(27)10-11-18(17)29-24(26)32)20(21(28)34-14)23(31)35-25(2,3)4/h5-12H,13,28H2,1-4H3,(H,29,32)
InChIKeyWWJWOVCCHGZHMJ-UHFFFAOYSA-N
MW541.40 g/mol
LogP4.20
Rot. Bonds4

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

5-O'-benzyl 3-O'-tert-butyl 2'-amino-5-bromo-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate (PubChem CID 2961862) has the molecular formula C26H25BrN2O6 and a molecular weight of 541.40 g/mol. Its IUPAC name is 5-O'-benzyl 3-O'-tert-butyl 2'-amino-5-bromo-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate.

Molecular Properties

Compound Name5-O'-benzyl 3-O'-tert-butyl 2'-amino-5-bromo-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
PubChem CID2961862
Molecular FormulaC26H25BrN2O6
Molecular Weight541.40 g/mol
Exact Mass540.09
IUPAC Name5-O'-benzyl 3-O'-tert-butyl 2'-amino-5-bromo-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)C2(C(=O)Nc3ccc(Br)cc32)C(C(=O)OC(C)(C)C)=C(N)O1
InChIInChI=1S/C26H25BrN2O6/c1-14-19(22(30)33-13-15-8-6-5-7-9-15)26(17-12-16(27)10-11-18(17)29-24(26)32)20(21(28)34-14)23(31)35-25(2,3)4/h5-12H,13,28H2,1-4H3,(H,29,32)
InChIKeyWWJWOVCCHGZHMJ-UHFFFAOYSA-N
XLogP4.20
TPSA116.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.40
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-O'-benzyl 3-O'-tert-butyl 2'-amino-5-bromo-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate?
The IUPAC name of 5-O'-benzyl 3-O'-tert-butyl 2'-amino-5-bromo-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate (CID 2961862) is 5-O'-benzyl 3-O'-tert-butyl 2'-amino-5-bromo-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate.
What is the SMILES notation for 5-O'-benzyl 3-O'-tert-butyl 2'-amino-5-bromo-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate?
The canonical SMILES for 5-O'-benzyl 3-O'-tert-butyl 2'-amino-5-bromo-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate is CC1=C(C(=O)OCc2ccccc2)C2(C(=O)Nc3ccc(Br)cc32)C(C(=O)OC(C)(C)C)=C(N)O1.
What is the InChIKey of 5-O'-benzyl 3-O'-tert-butyl 2'-amino-5-bromo-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate?
The InChIKey is WWJWOVCCHGZHMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrN2O6/c1-14-19(22(30)33-13-15-8-6-5-7-9-15)26(17-12-16(27)10-11-18(17)29-24(26)32)20(21(28)34-14)23(31)35-25(2,3)4/h5-12H,13,28H2,1-4H3,(H,29,32).
What are the key properties of 5-O'-benzyl 3-O'-tert-butyl 2'-amino-5-bromo-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate?
5-O'-benzyl 3-O'-tert-butyl 2'-amino-5-bromo-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate has a molecular weight of 541.40 g/mol, XLogP of 4.20, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O'-benzyl 3-O'-tert-butyl 2'-amino-5-bromo-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate is sourced from PubChem (CID 2961862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).