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

C23H24BrN3O — CID 137367855

IUPAC3-(3-amino-4-bromo-2-methylphenyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile
SMILESCc1cc2c(cc1C#N)c(-c1ccc(Br)c(N)c1C)cn2C1CCC(O)CC1
InChIInChI=1S/C23H24BrN3O/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/h7-10,12,16-17,28H,3-6,26H2,1-2H3
InChIKeyHLVLAVSMPPXFFK-UHFFFAOYSA-N
MW438.37 g/mol
LogP5.62
Rot. Bonds2

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

3-(3-amino-4-bromo-2-methylphenyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile (PubChem CID 137367855) has the molecular formula C23H24BrN3O and a molecular weight of 438.37 g/mol. Its IUPAC name is 3-(3-amino-4-bromo-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
PubChem CID137367855
Molecular FormulaC23H24BrN3O
Molecular Weight438.37 g/mol
Exact Mass437.11
IUPAC Name3-(3-amino-4-bromo-2-methylphenyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile
SMILESCc1cc2c(cc1C#N)c(-c1ccc(Br)c(N)c1C)cn2C1CCC(O)CC1
InChIInChI=1S/C23H24BrN3O/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/h7-10,12,16-17,28H,3-6,26H2,1-2H3
InChIKeyHLVLAVSMPPXFFK-UHFFFAOYSA-N
XLogP5.62
TPSA74.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.37
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-4-bromo-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 (CID 137367855) is 3-(3-amino-4-bromo-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?
The canonical SMILES for 3-(3-amino-4-bromo-2-methylphenyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile is Cc1cc2c(cc1C#N)c(-c1ccc(Br)c(N)c1C)cn2C1CCC(O)CC1.
What is the InChIKey of 3-(3-amino-4-bromo-2-methylphenyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile?
The InChIKey is HLVLAVSMPPXFFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrN3O/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/h7-10,12,16-17,28H,3-6,26H2,1-2H3.
What are the key properties of 3-(3-amino-4-bromo-2-methylphenyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile?
3-(3-amino-4-bromo-2-methylphenyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile has a molecular weight of 438.37 g/mol, XLogP of 5.62, 2 rotatable bonds, 2 hydrogen bond donors, and 4 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 is sourced from PubChem (CID 137367855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).