ethyl 2'-amino-5-bromo-1'-(4-chloro-2-fluorophenyl)-2,5'-dioxospiro[1H-indole-3,4'-7,8-dihydro-6H-quinoline]-3'-carboxylate

C25H20BrClFN3O4 — CID 23801210

IUPACethyl 2'-amino-5-bromo-1'-(4-chloro-2-fluorophenyl)-2,5'-dioxospiro[1H-indole-3,4'-7,8-dihydro-6H-quinoline]-3'-carboxylate
SMILESCCOC(=O)C1=C(N)N(c2ccc(Cl)cc2F)C2=C(C(=O)CCC2)C12C(=O)Nc1ccc(Br)cc12
InChIInChI=1S/C25H20BrClFN3O4/c1-2-35-23(33)21-22(29)31(17-9-7-13(27)11-15(17)28)18-4-3-5-19(32)20(18)25(21)14-10-12(26)6-8-16(14)30-24(25)34/h6-11H,2-5,29H2,1H3,(H,30,34)
InChIKeyXLXGBXXZZSVLTD-UHFFFAOYSA-N
MW560.81 g/mol
LogP4.69
Rot. Bonds3

About ethyl 2'-amino-5-bromo-1'-(4-chloro-2-fluorophenyl)-2,5'-dioxospiro[1H-indole-3,4'-7,8-dihydro-6H-quinoline]-3'-carboxylate

ethyl 2'-amino-5-bromo-1'-(4-chloro-2-fluorophenyl)-2,5'-dioxospiro[1H-indole-3,4'-7,8-dihydro-6H-quinoline]-3'-carboxylate (PubChem CID 23801210) has the molecular formula C25H20BrClFN3O4 and a molecular weight of 560.81 g/mol. Its IUPAC name is ethyl 2'-amino-5-bromo-1'-(4-chloro-2-fluorophenyl)-2,5'-dioxospiro[1H-indole-3,4'-7,8-dihydro-6H-quinoline]-3'-carboxylate.

Molecular Properties

Compound Nameethyl 2'-amino-5-bromo-1'-(4-chloro-2-fluorophenyl)-2,5'-dioxospiro[1H-indole-3,4'-7,8-dihydro-6H-quinoline]-3'-carboxylate
PubChem CID23801210
Molecular FormulaC25H20BrClFN3O4
Molecular Weight560.81 g/mol
Exact Mass559.03
IUPAC Nameethyl 2'-amino-5-bromo-1'-(4-chloro-2-fluorophenyl)-2,5'-dioxospiro[1H-indole-3,4'-7,8-dihydro-6H-quinoline]-3'-carboxylate
SMILESCCOC(=O)C1=C(N)N(c2ccc(Cl)cc2F)C2=C(C(=O)CCC2)C12C(=O)Nc1ccc(Br)cc12
InChIInChI=1S/C25H20BrClFN3O4/c1-2-35-23(33)21-22(29)31(17-9-7-13(27)11-15(17)28)18-4-3-5-19(32)20(18)25(21)14-10-12(26)6-8-16(14)30-24(25)34/h6-11H,2-5,29H2,1H3,(H,30,34)
InChIKeyXLXGBXXZZSVLTD-UHFFFAOYSA-N
XLogP4.69
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.81
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 2'-amino-5-bromo-1'-(4-chloro-2-fluorophenyl)-2,5'-dioxospiro[1H-indole-3,4'-7,8-dihydro-6H-quinoline]-3'-carboxylate with MolForge

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Related Compounds

methyl 2'-amino-1'-(4-chloro-2-fluorophenyl)-5-methyl-2,5'-dioxospiro[1H-indole-3,4'-7,8-dihydro-6H-quinoline]-3'-carboxylate
CID 23858310
ethyl 2'-amino-5-chloro-1'-(3,5-dichlorophenyl)-2,5'-dioxospiro[1H-indole-3,4'-7,8-dihydro-6H-quinoline]-3'-carboxylate
CID 23886051
ethyl 2'-amino-1'-(2,3-dimethylphenyl)-5-methyl-2,5'-dioxospiro[1H-indole-3,4'-7,8-dihydro-6H-quinoline]-3'-carboxylate
CID 23914160
ethyl 2'-amino-5-chloro-1'-(2,4-dichlorophenyl)-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carboxylate
CID 23942125
ethyl 2'-amino-5-chloro-1'-(2,3-dimethylphenyl)-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carboxylate
CID 23970025
ethyl (3S)-2'-amino-5-chloro-2,5'-dioxospiro[1H-indole-3,4'-7,8-dihydro-6H-chromene]-3'-carboxylate
CID 7554604
ethyl 2'-amino-5-bromo-1'-[4-(diethylamino)phenyl]-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carboxylate
CID 23914146
methyl 2'-amino-1'-(4-bromophenyl)-2,5'-dioxospiro[1H-indole-3,4'-7,8-dihydro-6H-quinoline]-3'-carboxylate
CID 23942139
ethyl 2'-amino-1'-(2-chlorophenyl)-5,7',7'-trimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carboxylate
CID 23858278
methyl 2'-amino-5-bromo-1'-(3-chloro-4-methylphenyl)-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carboxylate
CID 23742831
methyl 2'-amino-5-chloro-1'-(2,5-dichlorophenyl)-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carboxylate
CID 23914150
ethyl 2'-amino-1'-(3-chloro-4-methylphenyl)-5,7',7'-trimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carboxylate
CID 23970023

Frequently Asked Questions

What is the IUPAC name of ethyl 2'-amino-5-bromo-1'-(4-chloro-2-fluorophenyl)-2,5'-dioxospiro[1H-indole-3,4'-7,8-dihydro-6H-quinoline]-3'-carboxylate?
The IUPAC name of ethyl 2'-amino-5-bromo-1'-(4-chloro-2-fluorophenyl)-2,5'-dioxospiro[1H-indole-3,4'-7,8-dihydro-6H-quinoline]-3'-carboxylate (CID 23801210) is ethyl 2'-amino-5-bromo-1'-(4-chloro-2-fluorophenyl)-2,5'-dioxospiro[1H-indole-3,4'-7,8-dihydro-6H-quinoline]-3'-carboxylate.
What is the SMILES notation for ethyl 2'-amino-5-bromo-1'-(4-chloro-2-fluorophenyl)-2,5'-dioxospiro[1H-indole-3,4'-7,8-dihydro-6H-quinoline]-3'-carboxylate?
The canonical SMILES for ethyl 2'-amino-5-bromo-1'-(4-chloro-2-fluorophenyl)-2,5'-dioxospiro[1H-indole-3,4'-7,8-dihydro-6H-quinoline]-3'-carboxylate is CCOC(=O)C1=C(N)N(c2ccc(Cl)cc2F)C2=C(C(=O)CCC2)C12C(=O)Nc1ccc(Br)cc12.
What is the InChIKey of ethyl 2'-amino-5-bromo-1'-(4-chloro-2-fluorophenyl)-2,5'-dioxospiro[1H-indole-3,4'-7,8-dihydro-6H-quinoline]-3'-carboxylate?
The InChIKey is XLXGBXXZZSVLTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrClFN3O4/c1-2-35-23(33)21-22(29)31(17-9-7-13(27)11-15(17)28)18-4-3-5-19(32)20(18)25(21)14-10-12(26)6-8-16(14)30-24(25)34/h6-11H,2-5,29H2,1H3,(H,30,34).
What are the key properties of ethyl 2'-amino-5-bromo-1'-(4-chloro-2-fluorophenyl)-2,5'-dioxospiro[1H-indole-3,4'-7,8-dihydro-6H-quinoline]-3'-carboxylate?
ethyl 2'-amino-5-bromo-1'-(4-chloro-2-fluorophenyl)-2,5'-dioxospiro[1H-indole-3,4'-7,8-dihydro-6H-quinoline]-3'-carboxylate has a molecular weight of 560.81 g/mol, XLogP of 4.69, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2'-amino-5-bromo-1'-(4-chloro-2-fluorophenyl)-2,5'-dioxospiro[1H-indole-3,4'-7,8-dihydro-6H-quinoline]-3'-carboxylate is sourced from PubChem (CID 23801210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).