methyl 5'-acetyl-2'-amino-5-bromo-2-oxo-6'-phenylspiro[1H-indole-3,4'-pyran]-3'-carboxylate

C22H17BrN2O5 — CID 3125777

IUPACmethyl 5'-acetyl-2'-amino-5-bromo-2-oxo-6'-phenylspiro[1H-indole-3,4'-pyran]-3'-carboxylate
SMILESCOC(=O)C1=C(N)OC(c2ccccc2)=C(C(C)=O)C12C(=O)Nc1ccc(Br)cc12
InChIInChI=1S/C22H17BrN2O5/c1-11(26)16-18(12-6-4-3-5-7-12)30-19(24)17(20(27)29-2)22(16)14-10-13(23)8-9-15(14)25-21(22)28/h3-10H,24H2,1-2H3,(H,25,28)
InChIKeyYUAIYPHHPQAJOT-UHFFFAOYSA-N
MW469.29 g/mol
LogP3.01
Rot. Bonds3

About methyl 5'-acetyl-2'-amino-5-bromo-2-oxo-6'-phenylspiro[1H-indole-3,4'-pyran]-3'-carboxylate

methyl 5'-acetyl-2'-amino-5-bromo-2-oxo-6'-phenylspiro[1H-indole-3,4'-pyran]-3'-carboxylate (PubChem CID 3125777) has the molecular formula C22H17BrN2O5 and a molecular weight of 469.29 g/mol. Its IUPAC name is methyl 5'-acetyl-2'-amino-5-bromo-2-oxo-6'-phenylspiro[1H-indole-3,4'-pyran]-3'-carboxylate.

Molecular Properties

Compound Namemethyl 5'-acetyl-2'-amino-5-bromo-2-oxo-6'-phenylspiro[1H-indole-3,4'-pyran]-3'-carboxylate
PubChem CID3125777
Molecular FormulaC22H17BrN2O5
Molecular Weight469.29 g/mol
Exact Mass468.03
IUPAC Namemethyl 5'-acetyl-2'-amino-5-bromo-2-oxo-6'-phenylspiro[1H-indole-3,4'-pyran]-3'-carboxylate
SMILESCOC(=O)C1=C(N)OC(c2ccccc2)=C(C(C)=O)C12C(=O)Nc1ccc(Br)cc12
InChIInChI=1S/C22H17BrN2O5/c1-11(26)16-18(12-6-4-3-5-7-12)30-19(24)17(20(27)29-2)22(16)14-10-13(23)8-9-15(14)25-21(22)28/h3-10H,24H2,1-2H3,(H,25,28)
InChIKeyYUAIYPHHPQAJOT-UHFFFAOYSA-N
XLogP3.01
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.29
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5'-acetyl-2'-amino-5-bromo-2-oxo-6'-phenylspiro[1H-indole-3,4'-pyran]-3'-carboxylate?
The IUPAC name of methyl 5'-acetyl-2'-amino-5-bromo-2-oxo-6'-phenylspiro[1H-indole-3,4'-pyran]-3'-carboxylate (CID 3125777) is methyl 5'-acetyl-2'-amino-5-bromo-2-oxo-6'-phenylspiro[1H-indole-3,4'-pyran]-3'-carboxylate.
What is the SMILES notation for methyl 5'-acetyl-2'-amino-5-bromo-2-oxo-6'-phenylspiro[1H-indole-3,4'-pyran]-3'-carboxylate?
The canonical SMILES for methyl 5'-acetyl-2'-amino-5-bromo-2-oxo-6'-phenylspiro[1H-indole-3,4'-pyran]-3'-carboxylate is COC(=O)C1=C(N)OC(c2ccccc2)=C(C(C)=O)C12C(=O)Nc1ccc(Br)cc12.
What is the InChIKey of methyl 5'-acetyl-2'-amino-5-bromo-2-oxo-6'-phenylspiro[1H-indole-3,4'-pyran]-3'-carboxylate?
The InChIKey is YUAIYPHHPQAJOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrN2O5/c1-11(26)16-18(12-6-4-3-5-7-12)30-19(24)17(20(27)29-2)22(16)14-10-13(23)8-9-15(14)25-21(22)28/h3-10H,24H2,1-2H3,(H,25,28).
What are the key properties of methyl 5'-acetyl-2'-amino-5-bromo-2-oxo-6'-phenylspiro[1H-indole-3,4'-pyran]-3'-carboxylate?
methyl 5'-acetyl-2'-amino-5-bromo-2-oxo-6'-phenylspiro[1H-indole-3,4'-pyran]-3'-carboxylate has a molecular weight of 469.29 g/mol, XLogP of 3.01, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5'-acetyl-2'-amino-5-bromo-2-oxo-6'-phenylspiro[1H-indole-3,4'-pyran]-3'-carboxylate is sourced from PubChem (CID 3125777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).