methyl 2'-amino-1'-(2,5-dimethylphenyl)-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carboxylate

C28H29N3O4 — CID 23886038

IUPACmethyl 2'-amino-1'-(2,5-dimethylphenyl)-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carboxylate
SMILESCOC(=O)C1=C(N)N(c2cc(C)ccc2C)C2=C(C(=O)CC(C)(C)C2)C12C(=O)Nc1ccccc12
InChIInChI=1S/C28H29N3O4/c1-15-10-11-16(2)19(12-15)31-20-13-27(3,4)14-21(32)22(20)28(23(24(31)29)25(33)35-5)17-8-6-7-9-18(17)30-26(28)34/h6-12H,13-14,29H2,1-5H3,(H,30,34)
InChIKeyOHTGLAOYSCQLAR-UHFFFAOYSA-N
MW471.56 g/mol
LogP4.00
Rot. Bonds2

About methyl 2'-amino-1'-(2,5-dimethylphenyl)-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carboxylate

methyl 2'-amino-1'-(2,5-dimethylphenyl)-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carboxylate (PubChem CID 23886038) has the molecular formula C28H29N3O4 and a molecular weight of 471.56 g/mol. Its IUPAC name is methyl 2'-amino-1'-(2,5-dimethylphenyl)-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carboxylate.

Molecular Properties

Compound Namemethyl 2'-amino-1'-(2,5-dimethylphenyl)-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carboxylate
PubChem CID23886038
Molecular FormulaC28H29N3O4
Molecular Weight471.56 g/mol
Exact Mass471.22
IUPAC Namemethyl 2'-amino-1'-(2,5-dimethylphenyl)-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carboxylate
SMILESCOC(=O)C1=C(N)N(c2cc(C)ccc2C)C2=C(C(=O)CC(C)(C)C2)C12C(=O)Nc1ccccc12
InChIInChI=1S/C28H29N3O4/c1-15-10-11-16(2)19(12-15)31-20-13-27(3,4)14-21(32)22(20)28(23(24(31)29)25(33)35-5)17-8-6-7-9-18(17)30-26(28)34/h6-12H,13-14,29H2,1-5H3,(H,30,34)
InChIKeyOHTGLAOYSCQLAR-UHFFFAOYSA-N
XLogP4.00
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2'-amino-1'-(2,5-dimethylphenyl)-7',7'-dimethyl-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 methyl 2'-amino-1'-(2,5-dimethylphenyl)-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carboxylate?
The IUPAC name of methyl 2'-amino-1'-(2,5-dimethylphenyl)-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carboxylate (CID 23886038) is methyl 2'-amino-1'-(2,5-dimethylphenyl)-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carboxylate.
What is the SMILES notation for methyl 2'-amino-1'-(2,5-dimethylphenyl)-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carboxylate?
The canonical SMILES for methyl 2'-amino-1'-(2,5-dimethylphenyl)-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carboxylate is COC(=O)C1=C(N)N(c2cc(C)ccc2C)C2=C(C(=O)CC(C)(C)C2)C12C(=O)Nc1ccccc12.
What is the InChIKey of methyl 2'-amino-1'-(2,5-dimethylphenyl)-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carboxylate?
The InChIKey is OHTGLAOYSCQLAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O4/c1-15-10-11-16(2)19(12-15)31-20-13-27(3,4)14-21(32)22(20)28(23(24(31)29)25(33)35-5)17-8-6-7-9-18(17)30-26(28)34/h6-12H,13-14,29H2,1-5H3,(H,30,34).
What are the key properties of methyl 2'-amino-1'-(2,5-dimethylphenyl)-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carboxylate?
methyl 2'-amino-1'-(2,5-dimethylphenyl)-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carboxylate has a molecular weight of 471.56 g/mol, XLogP of 4.00, 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'-(2,5-dimethylphenyl)-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carboxylate is sourced from PubChem (CID 23886038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).