3-O'-ethyl 5-O'-(2-methoxyethyl) (3S)-2'-amino-5-bromo-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate

C20H21BrN2O7 — CID 2030158

IUPAC3-O'-ethyl 5-O'-(2-methoxyethyl) (3S)-2'-amino-5-bromo-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
SMILESCCOC(=O)C1=C(N)OC(C)=C(C(=O)OCCOC)[C@]12C(=O)Nc1ccc(Br)cc12
InChIInChI=1S/C20H21BrN2O7/c1-4-28-18(25)15-16(22)30-10(2)14(17(24)29-8-7-27-3)20(15)12-9-11(21)5-6-13(12)23-19(20)26/h5-6,9H,4,7-8,22H2,1-3H3,(H,23,26)/t20-/m0/s1
InChIKeyFZWWVEYITRWSRU-FQEVSTJZSA-N
MW481.30 g/mol
LogP1.87
Rot. Bonds6

About 3-O'-ethyl 5-O'-(2-methoxyethyl) (3S)-2'-amino-5-bromo-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate

3-O'-ethyl 5-O'-(2-methoxyethyl) (3S)-2'-amino-5-bromo-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate (PubChem CID 2030158) has the molecular formula C20H21BrN2O7 and a molecular weight of 481.30 g/mol. Its IUPAC name is 3-O'-ethyl 5-O'-(2-methoxyethyl) (3S)-2'-amino-5-bromo-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate.

Molecular Properties

Compound Name3-O'-ethyl 5-O'-(2-methoxyethyl) (3S)-2'-amino-5-bromo-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
PubChem CID2030158
Molecular FormulaC20H21BrN2O7
Molecular Weight481.30 g/mol
Exact Mass480.05
IUPAC Name3-O'-ethyl 5-O'-(2-methoxyethyl) (3S)-2'-amino-5-bromo-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
SMILESCCOC(=O)C1=C(N)OC(C)=C(C(=O)OCCOC)[C@]12C(=O)Nc1ccc(Br)cc12
InChIInChI=1S/C20H21BrN2O7/c1-4-28-18(25)15-16(22)30-10(2)14(17(24)29-8-7-27-3)20(15)12-9-11(21)5-6-13(12)23-19(20)26/h5-6,9H,4,7-8,22H2,1-3H3,(H,23,26)/t20-/m0/s1
InChIKeyFZWWVEYITRWSRU-FQEVSTJZSA-N
XLogP1.87
TPSA126.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.30
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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
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
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
3-O'-(2-methoxyethyl) 3-O-methyl (4S)-2-amino-6-bromo-2'-methyl-5'-oxospiro[1H-quinoline-4,4'-furan]-3,3'-dicarboxylate
CID 29056050
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'-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
3-O-(2-methoxyethyl) 3-O'-propan-2-yl 2-amino-6-bromo-2'-methyl-5'-oxospiro[1H-quinoline-4,4'-furan]-3,3'-dicarboxylate
CID 17060919
5-O'-(2-methoxyethyl) 3-O'-propan-2-yl (3S)-2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
CID 7046187
methyl (3R)-6'-amino-5-bromo-5'-cyano-2'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 1035479
2-methoxyethyl 2'-amino-5-bromo-2,5'-dioxospiro[1H-indole-3,4'-pyrano[3,2-c]chromene]-3'-carboxylate
CID 171985469
5-O'-(2-methoxyethyl) 3-O'-prop-2-enyl 2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
CID 3417705

Frequently Asked Questions

What is the IUPAC name of 3-O'-ethyl 5-O'-(2-methoxyethyl) (3S)-2'-amino-5-bromo-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate?
The IUPAC name of 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) is 3-O'-ethyl 5-O'-(2-methoxyethyl) (3S)-2'-amino-5-bromo-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate.
What is the SMILES notation for 3-O'-ethyl 5-O'-(2-methoxyethyl) (3S)-2'-amino-5-bromo-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate?
The canonical SMILES for 3-O'-ethyl 5-O'-(2-methoxyethyl) (3S)-2'-amino-5-bromo-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate is CCOC(=O)C1=C(N)OC(C)=C(C(=O)OCCOC)[C@]12C(=O)Nc1ccc(Br)cc12.
What is the InChIKey of 3-O'-ethyl 5-O'-(2-methoxyethyl) (3S)-2'-amino-5-bromo-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate?
The InChIKey is FZWWVEYITRWSRU-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H21BrN2O7/c1-4-28-18(25)15-16(22)30-10(2)14(17(24)29-8-7-27-3)20(15)12-9-11(21)5-6-13(12)23-19(20)26/h5-6,9H,4,7-8,22H2,1-3H3,(H,23,26)/t20-/m0/s1.
What are the key properties of 3-O'-ethyl 5-O'-(2-methoxyethyl) (3S)-2'-amino-5-bromo-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate?
3-O'-ethyl 5-O'-(2-methoxyethyl) (3S)-2'-amino-5-bromo-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate has a molecular weight of 481.30 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O'-ethyl 5-O'-(2-methoxyethyl) (3S)-2'-amino-5-bromo-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate is sourced from PubChem (CID 2030158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).