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

C25H21BrN4O2 — CID 21233115

IUPAC2-amino-1-(4-bromo-2-methylphenyl)-1'-methyl-2',5-dioxospiro[7,8-dihydro-6H-quinoline-4,3'-indole]-3-carbonitrile
SMILESCc1cc(Br)ccc1N1C(N)=C(C#N)C2(C(=O)N(C)c3ccccc32)C2=C1CCCC2=O
InChIInChI=1S/C25H21BrN4O2/c1-14-12-15(26)10-11-18(14)30-20-8-5-9-21(31)22(20)25(17(13-27)23(30)28)16-6-3-4-7-19(16)29(2)24(25)32/h3-4,6-7,10-12H,5,8-9,28H2,1-2H3
InChIKeyWLJBGFUXHOTWBR-UHFFFAOYSA-N
MW489.37 g/mol
LogP4.19
Rot. Bonds1

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

2-amino-1-(4-bromo-2-methylphenyl)-1'-methyl-2',5-dioxospiro[7,8-dihydro-6H-quinoline-4,3'-indole]-3-carbonitrile (PubChem CID 21233115) has the molecular formula C25H21BrN4O2 and a molecular weight of 489.37 g/mol. Its IUPAC name is 2-amino-1-(4-bromo-2-methylphenyl)-1'-methyl-2',5-dioxospiro[7,8-dihydro-6H-quinoline-4,3'-indole]-3-carbonitrile.

Molecular Properties

Compound Name2-amino-1-(4-bromo-2-methylphenyl)-1'-methyl-2',5-dioxospiro[7,8-dihydro-6H-quinoline-4,3'-indole]-3-carbonitrile
PubChem CID21233115
Molecular FormulaC25H21BrN4O2
Molecular Weight489.37 g/mol
Exact Mass488.08
IUPAC Name2-amino-1-(4-bromo-2-methylphenyl)-1'-methyl-2',5-dioxospiro[7,8-dihydro-6H-quinoline-4,3'-indole]-3-carbonitrile
SMILESCc1cc(Br)ccc1N1C(N)=C(C#N)C2(C(=O)N(C)c3ccccc32)C2=C1CCCC2=O
InChIInChI=1S/C25H21BrN4O2/c1-14-12-15(26)10-11-18(14)30-20-8-5-9-21(31)22(20)25(17(13-27)23(30)28)16-6-3-4-7-19(16)29(2)24(25)32/h3-4,6-7,10-12H,5,8-9,28H2,1-2H3
InChIKeyWLJBGFUXHOTWBR-UHFFFAOYSA-N
XLogP4.19
TPSA90.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.37
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-1-(2-fluorophenyl)-1'-methyl-2',5-dioxospiro[7,8-dihydro-6H-quinoline-4,3'-indole]-3-carbonitrile
CID 4916424
2-amino-1-(3-fluorophenyl)-1'-methyl-2',5-dioxospiro[7,8-dihydro-6H-quinoline-4,3'-indole]-3-carbonitrile
CID 6496468
(4S)-2-amino-1'-methyl-2',5-dioxo-1-pyridin-3-ylspiro[7,8-dihydro-6H-quinoline-4,3'-indole]-3-carbonitrile
CID 7230308
(4S)-2-amino-1-(dimethylamino)-1'-methyl-2',5-dioxospiro[7,8-dihydro-6H-quinoline-4,3'-indole]-3-carbonitrile
CID 7335819
2-amino-1-(3-bromophenyl)-1',7,7-trimethyl-2',5-dioxospiro[6,8-dihydroquinoline-4,3'-indole]-3-carbonitrile
CID 23917025
(4R)-2-amino-1'-methyl-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carbonitrile
CID 704946
(4S)-1'-methyl-2',5-dioxo-2-pyrrol-1-yl-1-[2-(trifluoromethyl)phenyl]spiro[7,8-dihydro-6H-quinoline-4,3'-indole]-3-carbonitrile
CID 42586506
2-amino-1-(2,4-difluorophenyl)-2',5-dioxo-1'-prop-2-ynylspiro[7,8-dihydro-6H-quinoline-4,3'-indole]-3-carbonitrile
CID 6496504
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
2-amino-1-(2-chlorophenyl)-2',5-dioxo-1'-prop-2-enylspiro[7,8-dihydro-6H-quinoline-4,3'-indole]-3-carbonitrile
CID 6496485
(4S)-1'-methyl-2',5-dioxo-2-pyrrol-1-yl-1-[3-(trifluoromethyl)phenyl]spiro[7,8-dihydro-6H-quinoline-4,3'-indole]-3-carbonitrile
CID 42586496
(3R)-2'-amino-2,5'-dioxo-1'-phenylspiro[1H-indole-3,4'-7,8-dihydro-6H-quinoline]-3'-carbonitrile
CID 7305118

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(4-bromo-2-methylphenyl)-1'-methyl-2',5-dioxospiro[7,8-dihydro-6H-quinoline-4,3'-indole]-3-carbonitrile?
The IUPAC name of 2-amino-1-(4-bromo-2-methylphenyl)-1'-methyl-2',5-dioxospiro[7,8-dihydro-6H-quinoline-4,3'-indole]-3-carbonitrile (CID 21233115) is 2-amino-1-(4-bromo-2-methylphenyl)-1'-methyl-2',5-dioxospiro[7,8-dihydro-6H-quinoline-4,3'-indole]-3-carbonitrile.
What is the SMILES notation for 2-amino-1-(4-bromo-2-methylphenyl)-1'-methyl-2',5-dioxospiro[7,8-dihydro-6H-quinoline-4,3'-indole]-3-carbonitrile?
The canonical SMILES for 2-amino-1-(4-bromo-2-methylphenyl)-1'-methyl-2',5-dioxospiro[7,8-dihydro-6H-quinoline-4,3'-indole]-3-carbonitrile is Cc1cc(Br)ccc1N1C(N)=C(C#N)C2(C(=O)N(C)c3ccccc32)C2=C1CCCC2=O.
What is the InChIKey of 2-amino-1-(4-bromo-2-methylphenyl)-1'-methyl-2',5-dioxospiro[7,8-dihydro-6H-quinoline-4,3'-indole]-3-carbonitrile?
The InChIKey is WLJBGFUXHOTWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrN4O2/c1-14-12-15(26)10-11-18(14)30-20-8-5-9-21(31)22(20)25(17(13-27)23(30)28)16-6-3-4-7-19(16)29(2)24(25)32/h3-4,6-7,10-12H,5,8-9,28H2,1-2H3.
What are the key properties of 2-amino-1-(4-bromo-2-methylphenyl)-1'-methyl-2',5-dioxospiro[7,8-dihydro-6H-quinoline-4,3'-indole]-3-carbonitrile?
2-amino-1-(4-bromo-2-methylphenyl)-1'-methyl-2',5-dioxospiro[7,8-dihydro-6H-quinoline-4,3'-indole]-3-carbonitrile has a molecular weight of 489.37 g/mol, XLogP of 4.19, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(4-bromo-2-methylphenyl)-1'-methyl-2',5-dioxospiro[7,8-dihydro-6H-quinoline-4,3'-indole]-3-carbonitrile is sourced from PubChem (CID 21233115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).