ethyl 6'-amino-5-bromo-3'-methyl-2-oxo-1'-phenylspiro[1H-indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carboxylate

C23H19BrN4O4 — CID 56927379

IUPACethyl 6'-amino-5-bromo-3'-methyl-2-oxo-1'-phenylspiro[1H-indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carboxylate
SMILESCCOC(=O)C1=C(N)Oc2c(c(C)nn2-c2ccccc2)C12C(=O)Nc1ccc(Br)cc12
InChIInChI=1S/C23H19BrN4O4/c1-3-31-21(29)18-19(25)32-20-17(12(2)27-28(20)14-7-5-4-6-8-14)23(18)15-11-13(24)9-10-16(15)26-22(23)30/h4-11H,3,25H2,1-2H3,(H,26,30)
InChIKeyRBJXOYJLJSUMJI-UHFFFAOYSA-N
MW495.33 g/mol
LogP3.31
Rot. Bonds3

About ethyl 6'-amino-5-bromo-3'-methyl-2-oxo-1'-phenylspiro[1H-indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carboxylate

ethyl 6'-amino-5-bromo-3'-methyl-2-oxo-1'-phenylspiro[1H-indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carboxylate (PubChem CID 56927379) has the molecular formula C23H19BrN4O4 and a molecular weight of 495.33 g/mol. Its IUPAC name is ethyl 6'-amino-5-bromo-3'-methyl-2-oxo-1'-phenylspiro[1H-indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carboxylate.

Molecular Properties

Compound Nameethyl 6'-amino-5-bromo-3'-methyl-2-oxo-1'-phenylspiro[1H-indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carboxylate
PubChem CID56927379
Molecular FormulaC23H19BrN4O4
Molecular Weight495.33 g/mol
Exact Mass494.06
IUPAC Nameethyl 6'-amino-5-bromo-3'-methyl-2-oxo-1'-phenylspiro[1H-indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carboxylate
SMILESCCOC(=O)C1=C(N)Oc2c(c(C)nn2-c2ccccc2)C12C(=O)Nc1ccc(Br)cc12
InChIInChI=1S/C23H19BrN4O4/c1-3-31-21(29)18-19(25)32-20-17(12(2)27-28(20)14-7-5-4-6-8-14)23(18)15-11-13(24)9-10-16(15)26-22(23)30/h4-11H,3,25H2,1-2H3,(H,26,30)
InChIKeyRBJXOYJLJSUMJI-UHFFFAOYSA-N
XLogP3.31
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.33
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 6'-amino-5-bromo-3'-methyl-2-oxo-1'-phenylspiro[1H-indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carboxylate with MolForge

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Related Compounds

(3R)-6'-amino-5-bromo-3'-methyl-2-oxo-1'-phenylspiro[1H-indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carbonitrile
CID 1035483
ethyl 6'-amino-3',5,7-trimethyl-2-oxo-1'-phenylspiro[1H-indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carboxylate
CID 56927422
ethyl 2'-amino-5-bromo-2,5',10'-trioxospiro[1H-indole-3,4'-benzo[g]chromene]-3'-carboxylate
CID 54590009
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
methyl 5'-acetyl-2'-amino-5-bromo-2-oxo-6'-phenylspiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 3125777
5-O'-ethyl 3-O'-propan-2-yl 2'-amino-5-bromo-2-oxo-6'-propylspiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
CID 3799123
ethyl 6'-amino-5-bromo-5'-cyano-2'-ethyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 2841017
ethyl 2'-amino-7'-methyl-2,5'-dioxospiro[1H-indole-3,4'-6H-pyrano[3,2-c]pyridine]-3'-carboxylate
CID 6324438
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
ethyl (3R)-6'-amino-5-bromo-5'-cyano-2-oxo-2'-propylspiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 1378263
2-methoxyethyl 2'-amino-5-bromo-2,5'-dioxospiro[1H-indole-3,4'-pyrano[3,2-c]chromene]-3'-carboxylate
CID 171985469
benzyl (3S)-3'-amino-5-bromo-2,5'-dioxospiro[1H-indole-3,1'-pyrano[2,3-c]chromene]-2'-carboxylate
CID 94855555

Frequently Asked Questions

What is the IUPAC name of ethyl 6'-amino-5-bromo-3'-methyl-2-oxo-1'-phenylspiro[1H-indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carboxylate?
The IUPAC name of ethyl 6'-amino-5-bromo-3'-methyl-2-oxo-1'-phenylspiro[1H-indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carboxylate (CID 56927379) is ethyl 6'-amino-5-bromo-3'-methyl-2-oxo-1'-phenylspiro[1H-indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carboxylate.
What is the SMILES notation for ethyl 6'-amino-5-bromo-3'-methyl-2-oxo-1'-phenylspiro[1H-indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carboxylate?
The canonical SMILES for ethyl 6'-amino-5-bromo-3'-methyl-2-oxo-1'-phenylspiro[1H-indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carboxylate is CCOC(=O)C1=C(N)Oc2c(c(C)nn2-c2ccccc2)C12C(=O)Nc1ccc(Br)cc12.
What is the InChIKey of ethyl 6'-amino-5-bromo-3'-methyl-2-oxo-1'-phenylspiro[1H-indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carboxylate?
The InChIKey is RBJXOYJLJSUMJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrN4O4/c1-3-31-21(29)18-19(25)32-20-17(12(2)27-28(20)14-7-5-4-6-8-14)23(18)15-11-13(24)9-10-16(15)26-22(23)30/h4-11H,3,25H2,1-2H3,(H,26,30).
What are the key properties of ethyl 6'-amino-5-bromo-3'-methyl-2-oxo-1'-phenylspiro[1H-indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carboxylate?
ethyl 6'-amino-5-bromo-3'-methyl-2-oxo-1'-phenylspiro[1H-indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carboxylate has a molecular weight of 495.33 g/mol, XLogP of 3.31, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6'-amino-5-bromo-3'-methyl-2-oxo-1'-phenylspiro[1H-indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carboxylate is sourced from PubChem (CID 56927379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).