2'-amino-1'-(4-bromo-2-methylphenyl)-5-chloro-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carbonitrile

C26H22BrClN4O2 — CID 23832833

IUPAC2'-amino-1'-(4-bromo-2-methylphenyl)-5-chloro-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carbonitrile
SMILESCc1cc(Br)ccc1N1C(N)=C(C#N)C2(C(=O)Nc3ccc(Cl)cc32)C2=C1CC(C)(C)CC2=O
InChIInChI=1S/C26H22BrClN4O2/c1-13-8-14(27)4-7-19(13)32-20-10-25(2,3)11-21(33)22(20)26(17(12-29)23(32)30)16-9-15(28)5-6-18(16)31-24(26)34/h4-9H,10-11,30H2,1-3H3,(H,31,34)
InChIKeyKUJISROYSNHBCA-UHFFFAOYSA-N
MW537.85 g/mol
LogP5.46
Rot. Bonds1

About 2'-amino-1'-(4-bromo-2-methylphenyl)-5-chloro-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carbonitrile

2'-amino-1'-(4-bromo-2-methylphenyl)-5-chloro-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carbonitrile (PubChem CID 23832833) has the molecular formula C26H22BrClN4O2 and a molecular weight of 537.85 g/mol. Its IUPAC name is 2'-amino-1'-(4-bromo-2-methylphenyl)-5-chloro-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carbonitrile.

Molecular Properties

Compound Name2'-amino-1'-(4-bromo-2-methylphenyl)-5-chloro-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carbonitrile
PubChem CID23832833
Molecular FormulaC26H22BrClN4O2
Molecular Weight537.85 g/mol
Exact Mass536.06
IUPAC Name2'-amino-1'-(4-bromo-2-methylphenyl)-5-chloro-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carbonitrile
SMILESCc1cc(Br)ccc1N1C(N)=C(C#N)C2(C(=O)Nc3ccc(Cl)cc32)C2=C1CC(C)(C)CC2=O
InChIInChI=1S/C26H22BrClN4O2/c1-13-8-14(27)4-7-19(13)32-20-10-25(2,3)11-21(33)22(20)26(17(12-29)23(32)30)16-9-15(28)5-6-18(16)31-24(26)34/h4-9H,10-11,30H2,1-3H3,(H,31,34)
InChIKeyKUJISROYSNHBCA-UHFFFAOYSA-N
XLogP5.46
TPSA99.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.85
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2'-amino-1'-(4-bromo-2-methylphenyl)-5-chloro-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carbonitrile with MolForge

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Related Compounds

2'-amino-6-chloro-1'-(3,5-dichlorophenyl)-7,7',7'-trimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carbonitrile
CID 23944989
(3R)-2'-amino-7',7'-dimethyl-2,5'-dioxo-1'-phenylspiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carbonitrile
CID 7426343
ethyl 2'-amino-5-chloro-1'-(2,4-dichlorophenyl)-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carboxylate
CID 23942125
2'-amino-6-chloro-1'-(2-chlorophenyl)-7,7',7'-trimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carbonitrile
CID 23745794
methyl 2'-amino-5-chloro-1'-(2,5-dichlorophenyl)-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carboxylate
CID 23914150
ethyl 2'-amino-5-chloro-1'-(2,3-dimethylphenyl)-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carboxylate
CID 23970025
methyl 2'-amino-5-bromo-1'-(3-chloro-4-methylphenyl)-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carboxylate
CID 23742831
2'-amino-5,7',7'-trimethyl-1'-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carbonitrile
CID 4920216
2-amino-1-(3-bromophenyl)-1',7,7-trimethyl-2',5-dioxospiro[6,8-dihydroquinoline-4,3'-indole]-3-carbonitrile
CID 23917025
(3S)-2'-amino-5,7',7'-trimethyl-2,5'-dioxo-1'-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)spiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carbonitrile
CID 25300870
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-(4-bromo-2-methylphenyl)-1'-methyl-2',5-dioxospiro[7,8-dihydro-6H-quinoline-4,3'-indole]-3-carbonitrile
CID 21233115

Frequently Asked Questions

What is the IUPAC name of 2'-amino-1'-(4-bromo-2-methylphenyl)-5-chloro-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carbonitrile?
The IUPAC name of 2'-amino-1'-(4-bromo-2-methylphenyl)-5-chloro-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carbonitrile (CID 23832833) is 2'-amino-1'-(4-bromo-2-methylphenyl)-5-chloro-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carbonitrile.
What is the SMILES notation for 2'-amino-1'-(4-bromo-2-methylphenyl)-5-chloro-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carbonitrile?
The canonical SMILES for 2'-amino-1'-(4-bromo-2-methylphenyl)-5-chloro-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carbonitrile is Cc1cc(Br)ccc1N1C(N)=C(C#N)C2(C(=O)Nc3ccc(Cl)cc32)C2=C1CC(C)(C)CC2=O.
What is the InChIKey of 2'-amino-1'-(4-bromo-2-methylphenyl)-5-chloro-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carbonitrile?
The InChIKey is KUJISROYSNHBCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrClN4O2/c1-13-8-14(27)4-7-19(13)32-20-10-25(2,3)11-21(33)22(20)26(17(12-29)23(32)30)16-9-15(28)5-6-18(16)31-24(26)34/h4-9H,10-11,30H2,1-3H3,(H,31,34).
What are the key properties of 2'-amino-1'-(4-bromo-2-methylphenyl)-5-chloro-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carbonitrile?
2'-amino-1'-(4-bromo-2-methylphenyl)-5-chloro-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carbonitrile has a molecular weight of 537.85 g/mol, XLogP of 5.46, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-amino-1'-(4-bromo-2-methylphenyl)-5-chloro-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carbonitrile is sourced from PubChem (CID 23832833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).