ethyl 2'-amino-5-bromo-1'-[4-(diethylamino)phenyl]-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carboxylate

C31H35BrN4O4 — CID 23914146

About ethyl 2'-amino-5-bromo-1'-[4-(diethylamino)phenyl]-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carboxylate

ethyl 2'-amino-5-bromo-1'-[4-(diethylamino)phenyl]-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carboxylate (PubChem CID 23914146) has the molecular formula C31H35BrN4O4 and a molecular weight of 607.55 g/mol. Its IUPAC name is ethyl 2'-amino-5-bromo-1'-[4-(diethylamino)phenyl]-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carboxylate.

Molecular Properties

• Compound Name: ethyl 2'-amino-5-bromo-1'-[4-(diethylamino)phenyl]-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carboxylate
• PubChem CID: 23914146
• Molecular Formula: C31H35BrN4O4
• Molecular Weight: 607.55 g/mol
• Exact Mass: 606.18
• IUPAC Name: ethyl 2'-amino-5-bromo-1'-[4-(diethylamino)phenyl]-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carboxylate
• SMILES: CCOC(=O)C1=C(N)N(c2ccc(N(CC)CC)cc2)C2=C(C(=O)CC(C)(C)C2)C12C(=O)Nc1ccc(Br)cc12
• InChI: InChI=1S/C31H35BrN4O4/c1-6-35(7-2)19-10-12-20(13-11-19)36-23-16-30(4,5)17-24(37)25(23)31(26(27(36)33)28(38)40-8-3)21-15-18(32)9-14-22(21)34-29(31)39/h9-15H,6-8,16-17,33H2,1-5H3,(H,34,39)
• InChIKey: CYMQBKAKIAVPDG-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 104.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.55
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2'-amino-5-bromo-1'-[4-(diethylamino)phenyl]-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carboxylate?

The IUPAC name of 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) is ethyl 2'-amino-5-bromo-1'-[4-(diethylamino)phenyl]-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carboxylate.

What is the SMILES notation for ethyl 2'-amino-5-bromo-1'-[4-(diethylamino)phenyl]-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carboxylate?

The canonical SMILES for ethyl 2'-amino-5-bromo-1'-[4-(diethylamino)phenyl]-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carboxylate is CCOC(=O)C1=C(N)N(c2ccc(N(CC)CC)cc2)C2=C(C(=O)CC(C)(C)C2)C12C(=O)Nc1ccc(Br)cc12.

What is the InChIKey of ethyl 2'-amino-5-bromo-1'-[4-(diethylamino)phenyl]-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carboxylate?

The InChIKey is CYMQBKAKIAVPDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35BrN4O4/c1-6-35(7-2)19-10-12-20(13-11-19)36-23-16-30(4,5)17-24(37)25(23)31(26(27(36)33)28(38)40-8-3)21-15-18(32)9-14-22(21)34-29(31)39/h9-15H,6-8,16-17,33H2,1-5H3,(H,34,39).

What are the key properties of ethyl 2'-amino-5-bromo-1'-[4-(diethylamino)phenyl]-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carboxylate?

ethyl 2'-amino-5-bromo-1'-[4-(diethylamino)phenyl]-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carboxylate has a molecular weight of 607.55 g/mol, XLogP of 5.38, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2'-amino-5-bromo-1'-[4-(diethylamino)phenyl]-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carboxylate is sourced from PubChem (CID 23914146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).