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

C25H21ClFN3O4 — CID 23858310

IUPACmethyl 2'-amino-1'-(4-chloro-2-fluorophenyl)-5-methyl-2,5'-dioxospiro[1H-indole-3,4'-7,8-dihydro-6H-quinoline]-3'-carboxylate
SMILESCOC(=O)C1=C(N)N(c2ccc(Cl)cc2F)C2=C(C(=O)CCC2)C12C(=O)Nc1ccc(C)cc12
InChIInChI=1S/C25H21ClFN3O4/c1-12-6-8-16-14(10-12)25(24(33)29-16)20-18(4-3-5-19(20)31)30(22(28)21(25)23(32)34-2)17-9-7-13(26)11-15(17)27/h6-11H,3-5,28H2,1-2H3,(H,29,33)
InChIKeyDTODGQOXNLNFNU-UHFFFAOYSA-N
MW481.91 g/mol
LogP3.85
Rot. Bonds2

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

methyl 2'-amino-1'-(4-chloro-2-fluorophenyl)-5-methyl-2,5'-dioxospiro[1H-indole-3,4'-7,8-dihydro-6H-quinoline]-3'-carboxylate (PubChem CID 23858310) has the molecular formula C25H21ClFN3O4 and a molecular weight of 481.91 g/mol. Its IUPAC name is methyl 2'-amino-1'-(4-chloro-2-fluorophenyl)-5-methyl-2,5'-dioxospiro[1H-indole-3,4'-7,8-dihydro-6H-quinoline]-3'-carboxylate.

Molecular Properties

Compound Namemethyl 2'-amino-1'-(4-chloro-2-fluorophenyl)-5-methyl-2,5'-dioxospiro[1H-indole-3,4'-7,8-dihydro-6H-quinoline]-3'-carboxylate
PubChem CID23858310
Molecular FormulaC25H21ClFN3O4
Molecular Weight481.91 g/mol
Exact Mass481.12
IUPAC Namemethyl 2'-amino-1'-(4-chloro-2-fluorophenyl)-5-methyl-2,5'-dioxospiro[1H-indole-3,4'-7,8-dihydro-6H-quinoline]-3'-carboxylate
SMILESCOC(=O)C1=C(N)N(c2ccc(Cl)cc2F)C2=C(C(=O)CCC2)C12C(=O)Nc1ccc(C)cc12
InChIInChI=1S/C25H21ClFN3O4/c1-12-6-8-16-14(10-12)25(24(33)29-16)20-18(4-3-5-19(20)31)30(22(28)21(25)23(32)34-2)17-9-7-13(26)11-15(17)27/h6-11H,3-5,28H2,1-2H3,(H,29,33)
InChIKeyDTODGQOXNLNFNU-UHFFFAOYSA-N
XLogP3.85
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.91
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2'-amino-1'-(4-chloro-2-fluorophenyl)-5-methyl-2,5'-dioxospiro[1H-indole-3,4'-7,8-dihydro-6H-quinoline]-3'-carboxylate?
The IUPAC name of 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) is methyl 2'-amino-1'-(4-chloro-2-fluorophenyl)-5-methyl-2,5'-dioxospiro[1H-indole-3,4'-7,8-dihydro-6H-quinoline]-3'-carboxylate.
What is the SMILES notation for methyl 2'-amino-1'-(4-chloro-2-fluorophenyl)-5-methyl-2,5'-dioxospiro[1H-indole-3,4'-7,8-dihydro-6H-quinoline]-3'-carboxylate?
The canonical SMILES for methyl 2'-amino-1'-(4-chloro-2-fluorophenyl)-5-methyl-2,5'-dioxospiro[1H-indole-3,4'-7,8-dihydro-6H-quinoline]-3'-carboxylate is COC(=O)C1=C(N)N(c2ccc(Cl)cc2F)C2=C(C(=O)CCC2)C12C(=O)Nc1ccc(C)cc12.
What is the InChIKey of methyl 2'-amino-1'-(4-chloro-2-fluorophenyl)-5-methyl-2,5'-dioxospiro[1H-indole-3,4'-7,8-dihydro-6H-quinoline]-3'-carboxylate?
The InChIKey is DTODGQOXNLNFNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFN3O4/c1-12-6-8-16-14(10-12)25(24(33)29-16)20-18(4-3-5-19(20)31)30(22(28)21(25)23(32)34-2)17-9-7-13(26)11-15(17)27/h6-11H,3-5,28H2,1-2H3,(H,29,33).
What are the key properties of methyl 2'-amino-1'-(4-chloro-2-fluorophenyl)-5-methyl-2,5'-dioxospiro[1H-indole-3,4'-7,8-dihydro-6H-quinoline]-3'-carboxylate?
methyl 2'-amino-1'-(4-chloro-2-fluorophenyl)-5-methyl-2,5'-dioxospiro[1H-indole-3,4'-7,8-dihydro-6H-quinoline]-3'-carboxylate has a molecular weight of 481.91 g/mol, XLogP of 3.85, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2'-amino-1'-(4-chloro-2-fluorophenyl)-5-methyl-2,5'-dioxospiro[1H-indole-3,4'-7,8-dihydro-6H-quinoline]-3'-carboxylate is sourced from PubChem (CID 23858310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).