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

C28H28ClN3O4 — CID 23858278

IUPACethyl 2'-amino-1'-(2-chlorophenyl)-5,7',7'-trimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carboxylate
SMILESCCOC(=O)C1=C(N)N(c2ccccc2Cl)C2=C(C(=O)CC(C)(C)C2)C12C(=O)Nc1ccc(C)cc12
InChIInChI=1S/C28H28ClN3O4/c1-5-36-25(34)23-24(30)32(19-9-7-6-8-17(19)29)20-13-27(3,4)14-21(33)22(20)28(23)16-12-15(2)10-11-18(16)31-26(28)35/h6-12H,5,13-14,30H2,1-4H3,(H,31,35)
InChIKeyILHXQVBZAWNYDJ-UHFFFAOYSA-N
MW506.00 g/mol
LogP4.74
Rot. Bonds3

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

ethyl 2'-amino-1'-(2-chlorophenyl)-5,7',7'-trimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carboxylate (PubChem CID 23858278) has the molecular formula C28H28ClN3O4 and a molecular weight of 506.00 g/mol. Its IUPAC name is ethyl 2'-amino-1'-(2-chlorophenyl)-5,7',7'-trimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carboxylate.

Molecular Properties

Compound Nameethyl 2'-amino-1'-(2-chlorophenyl)-5,7',7'-trimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carboxylate
PubChem CID23858278
Molecular FormulaC28H28ClN3O4
Molecular Weight506.00 g/mol
Exact Mass505.18
IUPAC Nameethyl 2'-amino-1'-(2-chlorophenyl)-5,7',7'-trimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carboxylate
SMILESCCOC(=O)C1=C(N)N(c2ccccc2Cl)C2=C(C(=O)CC(C)(C)C2)C12C(=O)Nc1ccc(C)cc12
InChIInChI=1S/C28H28ClN3O4/c1-5-36-25(34)23-24(30)32(19-9-7-6-8-17(19)29)20-13-27(3,4)14-21(33)22(20)28(23)16-12-15(2)10-11-18(16)31-26(28)35/h6-12H,5,13-14,30H2,1-4H3,(H,31,35)
InChIKeyILHXQVBZAWNYDJ-UHFFFAOYSA-N
XLogP4.74
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.00
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2'-amino-1'-(2-chlorophenyl)-5,7',7'-trimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carboxylate?
The IUPAC name of ethyl 2'-amino-1'-(2-chlorophenyl)-5,7',7'-trimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carboxylate (CID 23858278) is ethyl 2'-amino-1'-(2-chlorophenyl)-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'-(2-chlorophenyl)-5,7',7'-trimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carboxylate?
The canonical SMILES for ethyl 2'-amino-1'-(2-chlorophenyl)-5,7',7'-trimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carboxylate is CCOC(=O)C1=C(N)N(c2ccccc2Cl)C2=C(C(=O)CC(C)(C)C2)C12C(=O)Nc1ccc(C)cc12.
What is the InChIKey of ethyl 2'-amino-1'-(2-chlorophenyl)-5,7',7'-trimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carboxylate?
The InChIKey is ILHXQVBZAWNYDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN3O4/c1-5-36-25(34)23-24(30)32(19-9-7-6-8-17(19)29)20-13-27(3,4)14-21(33)22(20)28(23)16-12-15(2)10-11-18(16)31-26(28)35/h6-12H,5,13-14,30H2,1-4H3,(H,31,35).
What are the key properties of ethyl 2'-amino-1'-(2-chlorophenyl)-5,7',7'-trimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carboxylate?
ethyl 2'-amino-1'-(2-chlorophenyl)-5,7',7'-trimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carboxylate has a molecular weight of 506.00 g/mol, XLogP of 4.74, 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'-(2-chlorophenyl)-5,7',7'-trimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carboxylate is sourced from PubChem (CID 23858278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).