ethyl 2'-amino-1'-(3-chloro-4-methylphenyl)-5,7',7'-trimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carboxylate

C29H30ClN3O4 — CID 23970023

IUPACethyl 2'-amino-1'-(3-chloro-4-methylphenyl)-5,7',7'-trimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carboxylate
SMILESCCOC(=O)C1=C(N)N(c2ccc(C)c(Cl)c2)C2=C(C(=O)CC(C)(C)C2)C12C(=O)Nc1ccc(C)cc12
InChIInChI=1S/C29H30ClN3O4/c1-6-37-26(35)24-25(31)33(17-9-8-16(3)19(30)12-17)21-13-28(4,5)14-22(34)23(21)29(24)18-11-15(2)7-10-20(18)32-27(29)36/h7-12H,6,13-14,31H2,1-5H3,(H,32,36)
InChIKeyYAQKUFUISCXZKD-UHFFFAOYSA-N
MW520.03 g/mol
LogP5.04
Rot. Bonds3

About ethyl 2'-amino-1'-(3-chloro-4-methylphenyl)-5,7',7'-trimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carboxylate

ethyl 2'-amino-1'-(3-chloro-4-methylphenyl)-5,7',7'-trimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carboxylate (PubChem CID 23970023) has the molecular formula C29H30ClN3O4 and a molecular weight of 520.03 g/mol. Its IUPAC name is ethyl 2'-amino-1'-(3-chloro-4-methylphenyl)-5,7',7'-trimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carboxylate.

Molecular Properties

Compound Nameethyl 2'-amino-1'-(3-chloro-4-methylphenyl)-5,7',7'-trimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carboxylate
PubChem CID23970023
Molecular FormulaC29H30ClN3O4
Molecular Weight520.03 g/mol
Exact Mass519.19
IUPAC Nameethyl 2'-amino-1'-(3-chloro-4-methylphenyl)-5,7',7'-trimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carboxylate
SMILESCCOC(=O)C1=C(N)N(c2ccc(C)c(Cl)c2)C2=C(C(=O)CC(C)(C)C2)C12C(=O)Nc1ccc(C)cc12
InChIInChI=1S/C29H30ClN3O4/c1-6-37-26(35)24-25(31)33(17-9-8-16(3)19(30)12-17)21-13-28(4,5)14-22(34)23(21)29(24)18-11-15(2)7-10-20(18)32-27(29)36/h7-12H,6,13-14,31H2,1-5H3,(H,32,36)
InChIKeyYAQKUFUISCXZKD-UHFFFAOYSA-N
XLogP5.04
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.03
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 2'-amino-1'-(3-chloro-4-methylphenyl)-5,7',7'-trimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carboxylate with MolForge

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Related Compounds

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
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 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'-(2,5-dimethylphenyl)-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carboxylate
CID 23886038
ethyl (3R)-2'-amino-5,7',7'-trimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydrochromene]-3'-carboxylate
CID 97038245
ethyl 2'-amino-5,7',7'-trimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydrochromene]-3'-carboxylate
CID 66557741
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-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
methyl 2'-amino-1'-(4-chlorophenyl)-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carboxylate
CID 23858284

Frequently Asked Questions

What is the IUPAC name of ethyl 2'-amino-1'-(3-chloro-4-methylphenyl)-5,7',7'-trimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carboxylate?
The IUPAC name of 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) is ethyl 2'-amino-1'-(3-chloro-4-methylphenyl)-5,7',7'-trimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carboxylate.
What is the SMILES notation for ethyl 2'-amino-1'-(3-chloro-4-methylphenyl)-5,7',7'-trimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carboxylate?
The canonical SMILES for ethyl 2'-amino-1'-(3-chloro-4-methylphenyl)-5,7',7'-trimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carboxylate is CCOC(=O)C1=C(N)N(c2ccc(C)c(Cl)c2)C2=C(C(=O)CC(C)(C)C2)C12C(=O)Nc1ccc(C)cc12.
What is the InChIKey of ethyl 2'-amino-1'-(3-chloro-4-methylphenyl)-5,7',7'-trimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carboxylate?
The InChIKey is YAQKUFUISCXZKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN3O4/c1-6-37-26(35)24-25(31)33(17-9-8-16(3)19(30)12-17)21-13-28(4,5)14-22(34)23(21)29(24)18-11-15(2)7-10-20(18)32-27(29)36/h7-12H,6,13-14,31H2,1-5H3,(H,32,36).
What are the key properties of ethyl 2'-amino-1'-(3-chloro-4-methylphenyl)-5,7',7'-trimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carboxylate?
ethyl 2'-amino-1'-(3-chloro-4-methylphenyl)-5,7',7'-trimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carboxylate has a molecular weight of 520.03 g/mol, XLogP of 5.04, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2'-amino-1'-(3-chloro-4-methylphenyl)-5,7',7'-trimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carboxylate is sourced from PubChem (CID 23970023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).