3-(3-amino-4-bromo-2-methylphenyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile;3-(3-amino-2-methylphenyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile

C46H49BrN6O2 — CID 158640900

IUPAC3-(3-amino-4-bromo-2-methylphenyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile;3-(3-amino-2-methylphenyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile
SMILESCc1cc2c(cc1C#N)c(-c1ccc(Br)c(N)c1C)cn2C1CCC(O)CC1.Cc1cc2c(cc1C#N)c(-c1cccc(N)c1C)cn2C1CCC(O)CC1
InChIInChI=1S/C23H24BrN3O.C23H25N3O/c1-13-9-22-19(10-15(13)11-25)20(18-7-8-21(24)23(26)14(18)2)12-27(22)16-3-5-17(28)6-4-16;1-14-10-23-20(11-16(14)12-24)21(19-4-3-5-22(25)15(19)2)13-26(23)17-6-8-18(27)9-7-17/h7-10,12,16-17,28H,3-6,26H2,1-2H3;3-5,10-11,13,17-18,27H,6-9,25H2,1-2H3
InChIKeyIAJGLQWCQXCNOO-UHFFFAOYSA-N
MW797.84 g/mol
LogP10.47
Rot. Bonds4

About 3-(3-amino-4-bromo-2-methylphenyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile;3-(3-amino-2-methylphenyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile

3-(3-amino-4-bromo-2-methylphenyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile;3-(3-amino-2-methylphenyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile (PubChem CID 158640900) has the molecular formula C46H49BrN6O2 and a molecular weight of 797.84 g/mol. Its IUPAC name is 3-(3-amino-4-bromo-2-methylphenyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile;3-(3-amino-2-methylphenyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile.

Molecular Properties

Compound Name3-(3-amino-4-bromo-2-methylphenyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile;3-(3-amino-2-methylphenyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile
PubChem CID158640900
Molecular FormulaC46H49BrN6O2
Molecular Weight797.84 g/mol
Exact Mass796.31
IUPAC Name3-(3-amino-4-bromo-2-methylphenyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile;3-(3-amino-2-methylphenyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile
SMILESCc1cc2c(cc1C#N)c(-c1ccc(Br)c(N)c1C)cn2C1CCC(O)CC1.Cc1cc2c(cc1C#N)c(-c1cccc(N)c1C)cn2C1CCC(O)CC1
InChIInChI=1S/C23H24BrN3O.C23H25N3O/c1-13-9-22-19(10-15(13)11-25)20(18-7-8-21(24)23(26)14(18)2)12-27(22)16-3-5-17(28)6-4-16;1-14-10-23-20(11-16(14)12-24)21(19-4-3-5-22(25)15(19)2)13-26(23)17-6-8-18(27)9-7-17/h7-10,12,16-17,28H,3-6,26H2,1-2H3;3-5,10-11,13,17-18,27H,6-9,25H2,1-2H3
InChIKeyIAJGLQWCQXCNOO-UHFFFAOYSA-N
XLogP10.47
TPSA149.94 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.84
LogP ≤ 510.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 3-(3-amino-4-bromo-2-methylphenyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile;3-(3-amino-2-methylphenyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile with MolForge

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Related Compounds

3-(3-Amino-2-methylphenyl)-1-(trans-4-hydroxycyclohexyl)-6-methyl-1H-indole-5-carbonitrile
CID 130201615
3-(2,3-dihydro-1H-indol-4-yl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile
CID 137367853
3-(3-Amino-4-bromo-2-methylphenyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile
CID 137367855
3-(2,2-dimethyl-1H-quinolin-5-yl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile
CID 137367896
1-(4-Hydroxycyclohexyl)-6-methyl-3-[2-methyl-3-(propan-2-ylamino)phenyl]indole-5-carbonitrile
CID 137367967
3-(3-Amino-5-cyanophenyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile
CID 137422765
1-(4-hydroxycyclohexyl)-6-methyl-3-(7-methyl-2,3-dihydro-1H-indol-6-yl)indole-5-carbonitrile
CID 137422755
3-Bromo-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile
CID 130176414
3-(3-Amino-2-methylphenyl)-1-(3-hydroxycyclobutyl)-6-methylindole-5-carbonitrile;3-(3-amino-2-methylphenyl)-6-methyl-1-piperidin-4-ylindole-5-carbonitrile
CID 155057373
3-(3-Amino-2-fluorophenyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile;3-bromo-2-fluoroaniline;1-(3-hydroxypropyl)-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-5-carbonitrile
CID 157498549
1-(4-Hydroxycyclohexyl)-6-methyl-3-[2-methyl-3-(2-methylpropyl)phenyl]indole-5-carbonitrile;6-methyl-3-[2-methyl-3-(2-methylpropyl)phenyl]-1-(4-oxocyclohexyl)indole-5-carbonitrile
CID 157537785
3-(3-Amino-2-methylphenyl)-6-fluoro-1-(4-hydroxycyclohexyl)indole-5-carbonitrile;3-bromo-6-fluoro-1-(4-hydroxycyclohexyl)indole-5-carbonitrile
CID 157813806

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-4-bromo-2-methylphenyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile;3-(3-amino-2-methylphenyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile?
The IUPAC name of 3-(3-amino-4-bromo-2-methylphenyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile;3-(3-amino-2-methylphenyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile (CID 158640900) is 3-(3-amino-4-bromo-2-methylphenyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile;3-(3-amino-2-methylphenyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile.
What is the SMILES notation for 3-(3-amino-4-bromo-2-methylphenyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile;3-(3-amino-2-methylphenyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile?
The canonical SMILES for 3-(3-amino-4-bromo-2-methylphenyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile;3-(3-amino-2-methylphenyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile is Cc1cc2c(cc1C#N)c(-c1ccc(Br)c(N)c1C)cn2C1CCC(O)CC1.Cc1cc2c(cc1C#N)c(-c1cccc(N)c1C)cn2C1CCC(O)CC1.
What is the InChIKey of 3-(3-amino-4-bromo-2-methylphenyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile;3-(3-amino-2-methylphenyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile?
The InChIKey is IAJGLQWCQXCNOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrN3O.C23H25N3O/c1-13-9-22-19(10-15(13)11-25)20(18-7-8-21(24)23(26)14(18)2)12-27(22)16-3-5-17(28)6-4-16;1-14-10-23-20(11-16(14)12-24)21(19-4-3-5-22(25)15(19)2)13-26(23)17-6-8-18(27)9-7-17/h7-10,12,16-17,28H,3-6,26H2,1-2H3;3-5,10-11,13,17-18,27H,6-9,25H2,1-2H3.
What are the key properties of 3-(3-amino-4-bromo-2-methylphenyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile;3-(3-amino-2-methylphenyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile?
3-(3-amino-4-bromo-2-methylphenyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile;3-(3-amino-2-methylphenyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile has a molecular weight of 797.84 g/mol, XLogP of 10.47, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-4-bromo-2-methylphenyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile;3-(3-amino-2-methylphenyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile is sourced from PubChem (CID 158640900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).