tert-butyl 2'-amino-5-bromo-2-oxospiro[1H-indole-3,4'-5,6,7,8-tetrahydrochromene]-3'-carboxylate

C21H23BrN2O4 — CID 102035283

IUPACtert-butyl 2'-amino-5-bromo-2-oxospiro[1H-indole-3,4'-5,6,7,8-tetrahydrochromene]-3'-carboxylate
SMILESCC(C)(C)OC(=O)C1=C(N)OC2=C(CCCC2)C12C(=O)Nc1ccc(Br)cc12
InChIInChI=1S/C21H23BrN2O4/c1-20(2,3)28-18(25)16-17(23)27-15-7-5-4-6-12(15)21(16)13-10-11(22)8-9-14(13)24-19(21)26/h8-10H,4-7,23H2,1-3H3,(H,24,26)
InChIKeyMMSOVXPTIKSPOK-UHFFFAOYSA-N
MW447.33 g/mol
LogP4.01
Rot. Bonds1

About tert-butyl 2'-amino-5-bromo-2-oxospiro[1H-indole-3,4'-5,6,7,8-tetrahydrochromene]-3'-carboxylate

tert-butyl 2'-amino-5-bromo-2-oxospiro[1H-indole-3,4'-5,6,7,8-tetrahydrochromene]-3'-carboxylate (PubChem CID 102035283) has the molecular formula C21H23BrN2O4 and a molecular weight of 447.33 g/mol. Its IUPAC name is tert-butyl 2'-amino-5-bromo-2-oxospiro[1H-indole-3,4'-5,6,7,8-tetrahydrochromene]-3'-carboxylate.

Molecular Properties

Compound Nametert-butyl 2'-amino-5-bromo-2-oxospiro[1H-indole-3,4'-5,6,7,8-tetrahydrochromene]-3'-carboxylate
PubChem CID102035283
Molecular FormulaC21H23BrN2O4
Molecular Weight447.33 g/mol
Exact Mass446.08
IUPAC Nametert-butyl 2'-amino-5-bromo-2-oxospiro[1H-indole-3,4'-5,6,7,8-tetrahydrochromene]-3'-carboxylate
SMILESCC(C)(C)OC(=O)C1=C(N)OC2=C(CCCC2)C12C(=O)Nc1ccc(Br)cc12
InChIInChI=1S/C21H23BrN2O4/c1-20(2,3)28-18(25)16-17(23)27-15-7-5-4-6-12(15)21(16)13-10-11(22)8-9-14(13)24-19(21)26/h8-10H,4-7,23H2,1-3H3,(H,24,26)
InChIKeyMMSOVXPTIKSPOK-UHFFFAOYSA-N
XLogP4.01
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.33
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2'-amino-5-bromo-2-oxospiro[1H-indole-3,4'-5,6,7,8-tetrahydrochromene]-3'-carboxylate with MolForge

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Related Compounds

3-O'-tert-butyl 5-O'-propan-2-yl (3S)-2'-amino-5-bromo-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
CID 1388187
5-O'-tert-butyl 3-O'-(2-methoxyethyl) (3R)-2'-amino-5-bromo-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
CID 51392210
tert-butyl 6'-amino-5-bromo-5'-cyano-2'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 3125783
tert-butyl 2'-amino-6'-bromo-6,6-dimethyl-2,4-dioxospiro[5,7-dihydro-1H-indole-3,4'-chromene]-3'-carboxylate
CID 2969756
methyl 5'-acetyl-2'-amino-5-bromo-2-oxo-6'-phenylspiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 3125777
3-O'-ethyl 5-O'-(2-methoxyethyl) (3S)-2'-amino-5-bromo-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
CID 2030158
ethyl (3S,7'S)-2'-amino-5-bromo-7'-(furan-2-yl)-2,5'-dioxospiro[1H-indole-3,4'-7,8-dihydro-6H-chromene]-3'-carboxylate
CID 41281732
methyl (3R)-6'-amino-5-bromo-5'-cyano-2'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 1035479
ethyl 2'-amino-5-bromo-2,5',10'-trioxospiro[1H-indole-3,4'-benzo[g]chromene]-3'-carboxylate
CID 54590009
3-O'-tert-butyl 5-O'-ethyl 2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
CID 3825241
3-O'-tert-butyl 5-O'-methyl (3S)-2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
CID 7350997
5-O'-tert-butyl 3-O'-ethyl (3R)-2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
CID 1246073

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2'-amino-5-bromo-2-oxospiro[1H-indole-3,4'-5,6,7,8-tetrahydrochromene]-3'-carboxylate?
The IUPAC name of tert-butyl 2'-amino-5-bromo-2-oxospiro[1H-indole-3,4'-5,6,7,8-tetrahydrochromene]-3'-carboxylate (CID 102035283) is tert-butyl 2'-amino-5-bromo-2-oxospiro[1H-indole-3,4'-5,6,7,8-tetrahydrochromene]-3'-carboxylate.
What is the SMILES notation for tert-butyl 2'-amino-5-bromo-2-oxospiro[1H-indole-3,4'-5,6,7,8-tetrahydrochromene]-3'-carboxylate?
The canonical SMILES for tert-butyl 2'-amino-5-bromo-2-oxospiro[1H-indole-3,4'-5,6,7,8-tetrahydrochromene]-3'-carboxylate is CC(C)(C)OC(=O)C1=C(N)OC2=C(CCCC2)C12C(=O)Nc1ccc(Br)cc12.
What is the InChIKey of tert-butyl 2'-amino-5-bromo-2-oxospiro[1H-indole-3,4'-5,6,7,8-tetrahydrochromene]-3'-carboxylate?
The InChIKey is MMSOVXPTIKSPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O4/c1-20(2,3)28-18(25)16-17(23)27-15-7-5-4-6-12(15)21(16)13-10-11(22)8-9-14(13)24-19(21)26/h8-10H,4-7,23H2,1-3H3,(H,24,26).
What are the key properties of tert-butyl 2'-amino-5-bromo-2-oxospiro[1H-indole-3,4'-5,6,7,8-tetrahydrochromene]-3'-carboxylate?
tert-butyl 2'-amino-5-bromo-2-oxospiro[1H-indole-3,4'-5,6,7,8-tetrahydrochromene]-3'-carboxylate has a molecular weight of 447.33 g/mol, XLogP of 4.01, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2'-amino-5-bromo-2-oxospiro[1H-indole-3,4'-5,6,7,8-tetrahydrochromene]-3'-carboxylate is sourced from PubChem (CID 102035283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).