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

C27H25BrClN3O4 — CID 23742831

About 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

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 (PubChem CID 23742831) has the molecular formula C27H25BrClN3O4 and a molecular weight of 570.87 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 23742831
• Molecular Formula: C27H25BrClN3O4
• Molecular Weight: 570.87 g/mol
• Exact Mass: 569.07
• IUPAC Name: 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
• SMILES: COC(=O)C1=C(N)N(c2ccc(C)c(Cl)c2)C2=C(C(=O)CC(C)(C)C2)C12C(=O)Nc1ccc(Br)cc12
• InChI: InChI=1S/C27H25BrClN3O4/c1-13-5-7-15(10-17(13)29)32-19-11-26(2,3)12-20(33)21(19)27(22(23(32)30)24(34)36-4)16-9-14(28)6-8-18(16)31-25(27)35/h5-10H,11-12,30H2,1-4H3,(H,31,35)
• InChIKey: GJFAIKCMALMQLA-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 101.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.87
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COC(=O)C1=C(N)N(c2ccc(C)c(Cl)c2)C2=C(C(=O)CC(C)(C)C2)C12C(=O)Nc1ccc(Br)cc12.

What is the InChIKey of 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?

The InChIKey is GJFAIKCMALMQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BrClN3O4/c1-13-5-7-15(10-17(13)29)32-19-11-26(2,3)12-20(33)21(19)27(22(23(32)30)24(34)36-4)16-9-14(28)6-8-18(16)31-25(27)35/h5-10H,11-12,30H2,1-4H3,(H,31,35).

What are the key properties of 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?

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 has a molecular weight of 570.87 g/mol, XLogP of 5.11, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 23742831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).