2-bromo-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzonitrile;2-[(4-hydroxycyclohexyl)amino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide

C41H47BrN6O4 — CID 159882915

IUPAC2-bromo-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzonitrile;2-[(4-hydroxycyclohexyl)amino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide
SMILESCc1cn(-c2ccc(C(N)=O)c(NC3CCC(O)CC3)c2)c2c1C(=O)CC(C)(C)C2.Cc1nn(-c2ccc(C#N)c(Br)c2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C24H31N3O3.C17H16BrN3O/c1-14-13-27(20-11-24(2,3)12-21(29)22(14)20)16-6-9-18(23(25)30)19(10-16)26-15-4-7-17(28)8-5-15;1-10-16-14(7-17(2,3)8-15(16)22)21(20-10)12-5-4-11(9-19)13(18)6-12/h6,9-10,13,15,17,26,28H,4-5,7-8,11-12H2,1-3H3,(H2,25,30);4-6H,7-8H2,1-3H3
InChIKeyNTTHXMSJLQZQNJ-UHFFFAOYSA-N
MW767.77 g/mol
LogP7.73
Rot. Bonds5

About 2-bromo-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzonitrile;2-[(4-hydroxycyclohexyl)amino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide

2-bromo-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzonitrile;2-[(4-hydroxycyclohexyl)amino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide (PubChem CID 159882915) has the molecular formula C41H47BrN6O4 and a molecular weight of 767.77 g/mol. Its IUPAC name is 2-bromo-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzonitrile;2-[(4-hydroxycyclohexyl)amino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide.

Molecular Properties

Compound Name2-bromo-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzonitrile;2-[(4-hydroxycyclohexyl)amino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide
PubChem CID159882915
Molecular FormulaC41H47BrN6O4
Molecular Weight767.77 g/mol
Exact Mass766.28
IUPAC Name2-bromo-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzonitrile;2-[(4-hydroxycyclohexyl)amino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide
SMILESCc1cn(-c2ccc(C(N)=O)c(NC3CCC(O)CC3)c2)c2c1C(=O)CC(C)(C)C2.Cc1nn(-c2ccc(C#N)c(Br)c2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C24H31N3O3.C17H16BrN3O/c1-14-13-27(20-11-24(2,3)12-21(29)22(14)20)16-6-9-18(23(25)30)19(10-16)26-15-4-7-17(28)8-5-15;1-10-16-14(7-17(2,3)8-15(16)22)21(20-10)12-5-4-11(9-19)13(18)6-12/h6,9-10,13,15,17,26,28H,4-5,7-8,11-12H2,1-3H3,(H2,25,30);4-6H,7-8H2,1-3H3
InChIKeyNTTHXMSJLQZQNJ-UHFFFAOYSA-N
XLogP7.73
TPSA156.03 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.77
LogP ≤ 57.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-bromo-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzonitrile;2-[(4-hydroxycyclohexyl)amino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide with MolForge

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Related Compounds

2-[(1-methylpiperidin-4-yl)amino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
CID 66952812
2-[[(3S,4R)-3,4-dihydroxycyclohexyl]amino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
CID 66952622
[4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]cyclohexyl] acetate
CID 66952698
2-(oxetan-3-ylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
CID 59828733
2-[(4-hydroxycyclohexyl)amino]-4-[3-(hydroxymethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]benzamide
CID 59828729
[4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]cyclohexyl] 2-aminoacetate
CID 11854436
2-(oxan-2-ylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide
CID 66952603
4-[3-(aminomethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]-2-[(4-hydroxycyclohexyl)amino]benzamide;methanesulfonic acid
CID 87286388
2-acetyloxy-2-[4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]cyclohexyl]acetic acid
CID 66952820
2-[(2-hydroxycyclohexyl)amino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
CID 68720834
2-[[1-(pyridine-3-carbonyl)piperidin-4-yl]amino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
CID 66952841
(3R)-3-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]-N,N-dimethylpyrrolidine-1-carboxamide
CID 67146632

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzonitrile;2-[(4-hydroxycyclohexyl)amino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide?
The IUPAC name of 2-bromo-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzonitrile;2-[(4-hydroxycyclohexyl)amino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide (CID 159882915) is 2-bromo-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzonitrile;2-[(4-hydroxycyclohexyl)amino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide.
What is the SMILES notation for 2-bromo-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzonitrile;2-[(4-hydroxycyclohexyl)amino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide?
The canonical SMILES for 2-bromo-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzonitrile;2-[(4-hydroxycyclohexyl)amino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide is Cc1cn(-c2ccc(C(N)=O)c(NC3CCC(O)CC3)c2)c2c1C(=O)CC(C)(C)C2.Cc1nn(-c2ccc(C#N)c(Br)c2)c2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 2-bromo-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzonitrile;2-[(4-hydroxycyclohexyl)amino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide?
The InChIKey is NTTHXMSJLQZQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3.C17H16BrN3O/c1-14-13-27(20-11-24(2,3)12-21(29)22(14)20)16-6-9-18(23(25)30)19(10-16)26-15-4-7-17(28)8-5-15;1-10-16-14(7-17(2,3)8-15(16)22)21(20-10)12-5-4-11(9-19)13(18)6-12/h6,9-10,13,15,17,26,28H,4-5,7-8,11-12H2,1-3H3,(H2,25,30);4-6H,7-8H2,1-3H3.
What are the key properties of 2-bromo-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzonitrile;2-[(4-hydroxycyclohexyl)amino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide?
2-bromo-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzonitrile;2-[(4-hydroxycyclohexyl)amino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide has a molecular weight of 767.77 g/mol, XLogP of 7.73, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzonitrile;2-[(4-hydroxycyclohexyl)amino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide is sourced from PubChem (CID 159882915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).