5-O'-ethyl 3-O'-propan-2-yl 2'-amino-5-bromo-2-oxo-6'-propylspiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate

C22H25BrN2O6 — CID 3799123

IUPAC5-O'-ethyl 3-O'-propan-2-yl 2'-amino-5-bromo-2-oxo-6'-propylspiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
SMILESCCCC1=C(C(=O)OCC)C2(C(=O)Nc3ccc(Br)cc32)C(C(=O)OC(C)C)=C(N)O1
InChIInChI=1S/C22H25BrN2O6/c1-5-7-15-16(19(26)29-6-2)22(17(18(24)31-15)20(27)30-11(3)4)13-10-12(23)8-9-14(13)25-21(22)28/h8-11H,5-7,24H2,1-4H3,(H,25,28)
InChIKeyLIAUCHBGKYOTOI-UHFFFAOYSA-N
MW493.35 g/mol
LogP3.41
Rot. Bonds6

About 5-O'-ethyl 3-O'-propan-2-yl 2'-amino-5-bromo-2-oxo-6'-propylspiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate

5-O'-ethyl 3-O'-propan-2-yl 2'-amino-5-bromo-2-oxo-6'-propylspiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate (PubChem CID 3799123) has the molecular formula C22H25BrN2O6 and a molecular weight of 493.35 g/mol. Its IUPAC name is 5-O'-ethyl 3-O'-propan-2-yl 2'-amino-5-bromo-2-oxo-6'-propylspiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate.

Molecular Properties

Compound Name5-O'-ethyl 3-O'-propan-2-yl 2'-amino-5-bromo-2-oxo-6'-propylspiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
PubChem CID3799123
Molecular FormulaC22H25BrN2O6
Molecular Weight493.35 g/mol
Exact Mass492.09
IUPAC Name5-O'-ethyl 3-O'-propan-2-yl 2'-amino-5-bromo-2-oxo-6'-propylspiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
SMILESCCCC1=C(C(=O)OCC)C2(C(=O)Nc3ccc(Br)cc32)C(C(=O)OC(C)C)=C(N)O1
InChIInChI=1S/C22H25BrN2O6/c1-5-7-15-16(19(26)29-6-2)22(17(18(24)31-15)20(27)30-11(3)4)13-10-12(23)8-9-14(13)25-21(22)28/h8-11H,5-7,24H2,1-4H3,(H,25,28)
InChIKeyLIAUCHBGKYOTOI-UHFFFAOYSA-N
XLogP3.41
TPSA116.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.35
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-O'-ethyl 3-O'-propan-2-yl (3R)-2'-amino-2-oxo-6'-propylspiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
CID 1115110
ethyl (3R)-6'-amino-5-bromo-5'-cyano-2-oxo-2'-propylspiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 1378263
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
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
ethyl 6'-amino-5-bromo-5'-cyano-2'-ethyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 2841017
ethyl 2'-amino-5-bromo-2,5',10'-trioxospiro[1H-indole-3,4'-benzo[g]chromene]-3'-carboxylate
CID 54590009
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
3-O-ethyl 3-O'-propan-2-yl 2-amino-6-bromo-2'-methyl-5'-oxospiro[1H-quinoline-4,4'-furan]-3,3'-dicarboxylate
CID 17060785
3-O'-ethyl 3-O-propan-2-yl (4S)-2-amino-6-bromo-2'-methyl-5'-oxospiro[1H-quinoline-4,4'-furan]-3,3'-dicarboxylate
CID 29093696
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
dipropan-2-yl 2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
CID 3282502
ethyl 6'-amino-5'-cyano-2-oxo-2'-propylspiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 2841243

Frequently Asked Questions

What is the IUPAC name of 5-O'-ethyl 3-O'-propan-2-yl 2'-amino-5-bromo-2-oxo-6'-propylspiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate?
The IUPAC name of 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) is 5-O'-ethyl 3-O'-propan-2-yl 2'-amino-5-bromo-2-oxo-6'-propylspiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate.
What is the SMILES notation for 5-O'-ethyl 3-O'-propan-2-yl 2'-amino-5-bromo-2-oxo-6'-propylspiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate?
The canonical SMILES for 5-O'-ethyl 3-O'-propan-2-yl 2'-amino-5-bromo-2-oxo-6'-propylspiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate is CCCC1=C(C(=O)OCC)C2(C(=O)Nc3ccc(Br)cc32)C(C(=O)OC(C)C)=C(N)O1.
What is the InChIKey of 5-O'-ethyl 3-O'-propan-2-yl 2'-amino-5-bromo-2-oxo-6'-propylspiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate?
The InChIKey is LIAUCHBGKYOTOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN2O6/c1-5-7-15-16(19(26)29-6-2)22(17(18(24)31-15)20(27)30-11(3)4)13-10-12(23)8-9-14(13)25-21(22)28/h8-11H,5-7,24H2,1-4H3,(H,25,28).
What are the key properties of 5-O'-ethyl 3-O'-propan-2-yl 2'-amino-5-bromo-2-oxo-6'-propylspiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate?
5-O'-ethyl 3-O'-propan-2-yl 2'-amino-5-bromo-2-oxo-6'-propylspiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate has a molecular weight of 493.35 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O'-ethyl 3-O'-propan-2-yl 2'-amino-5-bromo-2-oxo-6'-propylspiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate is sourced from PubChem (CID 3799123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).