2'-amino-1'-(2-bromo-5-methylphenyl)-5-methyl-2,5'-dioxospiro[1H-indole-3,4'-7,8-dihydro-6H-quinoline]-3'-carbonitrile

C25H21BrN4O2 — CID 23861250

IUPAC2'-amino-1'-(2-bromo-5-methylphenyl)-5-methyl-2,5'-dioxospiro[1H-indole-3,4'-7,8-dihydro-6H-quinoline]-3'-carbonitrile
SMILESCc1ccc(Br)c(N2C(N)=C(C#N)C3(C(=O)Nc4ccc(C)cc43)C3=C2CCCC3=O)c1
InChIInChI=1S/C25H21BrN4O2/c1-13-7-9-18-15(10-13)25(24(32)29-18)16(12-27)23(28)30(19-4-3-5-21(31)22(19)25)20-11-14(2)6-8-17(20)26/h6-11H,3-5,28H2,1-2H3,(H,29,32)
InChIKeyQLANALUDYHPOSI-UHFFFAOYSA-N
MW489.37 g/mol
LogP4.48
Rot. Bonds1

About 2'-amino-1'-(2-bromo-5-methylphenyl)-5-methyl-2,5'-dioxospiro[1H-indole-3,4'-7,8-dihydro-6H-quinoline]-3'-carbonitrile

2'-amino-1'-(2-bromo-5-methylphenyl)-5-methyl-2,5'-dioxospiro[1H-indole-3,4'-7,8-dihydro-6H-quinoline]-3'-carbonitrile (PubChem CID 23861250) has the molecular formula C25H21BrN4O2 and a molecular weight of 489.37 g/mol. Its IUPAC name is 2'-amino-1'-(2-bromo-5-methylphenyl)-5-methyl-2,5'-dioxospiro[1H-indole-3,4'-7,8-dihydro-6H-quinoline]-3'-carbonitrile.

Molecular Properties

Compound Name2'-amino-1'-(2-bromo-5-methylphenyl)-5-methyl-2,5'-dioxospiro[1H-indole-3,4'-7,8-dihydro-6H-quinoline]-3'-carbonitrile
PubChem CID23861250
Molecular FormulaC25H21BrN4O2
Molecular Weight489.37 g/mol
Exact Mass488.08
IUPAC Name2'-amino-1'-(2-bromo-5-methylphenyl)-5-methyl-2,5'-dioxospiro[1H-indole-3,4'-7,8-dihydro-6H-quinoline]-3'-carbonitrile
SMILESCc1ccc(Br)c(N2C(N)=C(C#N)C3(C(=O)Nc4ccc(C)cc43)C3=C2CCCC3=O)c1
InChIInChI=1S/C25H21BrN4O2/c1-13-7-9-18-15(10-13)25(24(32)29-18)16(12-27)23(28)30(19-4-3-5-21(31)22(19)25)20-11-14(2)6-8-17(20)26/h6-11H,3-5,28H2,1-2H3,(H,29,32)
InChIKeyQLANALUDYHPOSI-UHFFFAOYSA-N
XLogP4.48
TPSA99.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.37
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2'-amino-1'-(2-bromo-5-methylphenyl)-5-methyl-2,5'-dioxospiro[1H-indole-3,4'-7,8-dihydro-6H-quinoline]-3'-carbonitrile?
The IUPAC name of 2'-amino-1'-(2-bromo-5-methylphenyl)-5-methyl-2,5'-dioxospiro[1H-indole-3,4'-7,8-dihydro-6H-quinoline]-3'-carbonitrile (CID 23861250) is 2'-amino-1'-(2-bromo-5-methylphenyl)-5-methyl-2,5'-dioxospiro[1H-indole-3,4'-7,8-dihydro-6H-quinoline]-3'-carbonitrile.
What is the SMILES notation for 2'-amino-1'-(2-bromo-5-methylphenyl)-5-methyl-2,5'-dioxospiro[1H-indole-3,4'-7,8-dihydro-6H-quinoline]-3'-carbonitrile?
The canonical SMILES for 2'-amino-1'-(2-bromo-5-methylphenyl)-5-methyl-2,5'-dioxospiro[1H-indole-3,4'-7,8-dihydro-6H-quinoline]-3'-carbonitrile is Cc1ccc(Br)c(N2C(N)=C(C#N)C3(C(=O)Nc4ccc(C)cc43)C3=C2CCCC3=O)c1.
What is the InChIKey of 2'-amino-1'-(2-bromo-5-methylphenyl)-5-methyl-2,5'-dioxospiro[1H-indole-3,4'-7,8-dihydro-6H-quinoline]-3'-carbonitrile?
The InChIKey is QLANALUDYHPOSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrN4O2/c1-13-7-9-18-15(10-13)25(24(32)29-18)16(12-27)23(28)30(19-4-3-5-21(31)22(19)25)20-11-14(2)6-8-17(20)26/h6-11H,3-5,28H2,1-2H3,(H,29,32).
What are the key properties of 2'-amino-1'-(2-bromo-5-methylphenyl)-5-methyl-2,5'-dioxospiro[1H-indole-3,4'-7,8-dihydro-6H-quinoline]-3'-carbonitrile?
2'-amino-1'-(2-bromo-5-methylphenyl)-5-methyl-2,5'-dioxospiro[1H-indole-3,4'-7,8-dihydro-6H-quinoline]-3'-carbonitrile has a molecular weight of 489.37 g/mol, XLogP of 4.48, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-amino-1'-(2-bromo-5-methylphenyl)-5-methyl-2,5'-dioxospiro[1H-indole-3,4'-7,8-dihydro-6H-quinoline]-3'-carbonitrile is sourced from PubChem (CID 23861250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).