1-(4-aminocyclohexyl)-4-[5-bromo-1-(cyclohexylmethyl)indazol-3-yl]butan-2-one

C24H34BrN3O — CID 159700991

IUPAC1-(4-aminocyclohexyl)-4-[5-bromo-1-(cyclohexylmethyl)indazol-3-yl]butan-2-one
SMILESNC1CCC(CC(=O)CCc2nn(CC3CCCCC3)c3ccc(Br)cc23)CC1
InChIInChI=1S/C24H34BrN3O/c25-19-8-13-24-22(15-19)23(27-28(24)16-18-4-2-1-3-5-18)12-11-21(29)14-17-6-9-20(26)10-7-17/h8,13,15,17-18,20H,1-7,9-12,14,16,26H2
InChIKeyMXPRBGLTZFYDFR-UHFFFAOYSA-N
MW460.46 g/mol
LogP5.79
Rot. Bonds7

About 1-(4-aminocyclohexyl)-4-[5-bromo-1-(cyclohexylmethyl)indazol-3-yl]butan-2-one

1-(4-aminocyclohexyl)-4-[5-bromo-1-(cyclohexylmethyl)indazol-3-yl]butan-2-one (PubChem CID 159700991) has the molecular formula C24H34BrN3O and a molecular weight of 460.46 g/mol. Its IUPAC name is 1-(4-aminocyclohexyl)-4-[5-bromo-1-(cyclohexylmethyl)indazol-3-yl]butan-2-one.

Molecular Properties

Compound Name1-(4-aminocyclohexyl)-4-[5-bromo-1-(cyclohexylmethyl)indazol-3-yl]butan-2-one
PubChem CID159700991
Molecular FormulaC24H34BrN3O
Molecular Weight460.46 g/mol
Exact Mass459.19
IUPAC Name1-(4-aminocyclohexyl)-4-[5-bromo-1-(cyclohexylmethyl)indazol-3-yl]butan-2-one
SMILESNC1CCC(CC(=O)CCc2nn(CC3CCCCC3)c3ccc(Br)cc23)CC1
InChIInChI=1S/C24H34BrN3O/c25-19-8-13-24-22(15-19)23(27-28(24)16-18-4-2-1-3-5-18)12-11-21(29)14-17-6-9-20(26)10-7-17/h8,13,15,17-18,20H,1-7,9-12,14,16,26H2
InChIKeyMXPRBGLTZFYDFR-UHFFFAOYSA-N
XLogP5.79
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.46
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-aminocyclohexyl)-4-[5-bromo-1-(cyclohexylmethyl)indazol-3-yl]butan-2-one?
The IUPAC name of 1-(4-aminocyclohexyl)-4-[5-bromo-1-(cyclohexylmethyl)indazol-3-yl]butan-2-one (CID 159700991) is 1-(4-aminocyclohexyl)-4-[5-bromo-1-(cyclohexylmethyl)indazol-3-yl]butan-2-one.
What is the SMILES notation for 1-(4-aminocyclohexyl)-4-[5-bromo-1-(cyclohexylmethyl)indazol-3-yl]butan-2-one?
The canonical SMILES for 1-(4-aminocyclohexyl)-4-[5-bromo-1-(cyclohexylmethyl)indazol-3-yl]butan-2-one is NC1CCC(CC(=O)CCc2nn(CC3CCCCC3)c3ccc(Br)cc23)CC1.
What is the InChIKey of 1-(4-aminocyclohexyl)-4-[5-bromo-1-(cyclohexylmethyl)indazol-3-yl]butan-2-one?
The InChIKey is MXPRBGLTZFYDFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34BrN3O/c25-19-8-13-24-22(15-19)23(27-28(24)16-18-4-2-1-3-5-18)12-11-21(29)14-17-6-9-20(26)10-7-17/h8,13,15,17-18,20H,1-7,9-12,14,16,26H2.
What are the key properties of 1-(4-aminocyclohexyl)-4-[5-bromo-1-(cyclohexylmethyl)indazol-3-yl]butan-2-one?
1-(4-aminocyclohexyl)-4-[5-bromo-1-(cyclohexylmethyl)indazol-3-yl]butan-2-one has a molecular weight of 460.46 g/mol, XLogP of 5.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminocyclohexyl)-4-[5-bromo-1-(cyclohexylmethyl)indazol-3-yl]butan-2-one is sourced from PubChem (CID 159700991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).