3-(3-cyclohexylpropyl)-6-(3H-isoindol-1-ylmethyl)-1,4-dimethylindazole

C27H33N3 — CID 167553123

IUPAC3-(3-cyclohexylpropyl)-6-(3H-isoindol-1-ylmethyl)-1,4-dimethylindazole
SMILESCc1cc(CC2=NCc3ccccc32)cc2c1c(CCCC1CCCCC1)nn2C
InChIInChI=1S/C27H33N3/c1-19-15-21(16-25-23-13-7-6-12-22(23)18-28-25)17-26-27(19)24(29-30(26)2)14-8-11-20-9-4-3-5-10-20/h6-7,12-13,15,17,20H,3-5,8-11,14,16,18H2,1-2H3
InChIKeyCQZLVPPBMIOOBB-UHFFFAOYSA-N
MW399.58 g/mol
LogP6.33
Rot. Bonds6

About 3-(3-cyclohexylpropyl)-6-(3H-isoindol-1-ylmethyl)-1,4-dimethylindazole

3-(3-cyclohexylpropyl)-6-(3H-isoindol-1-ylmethyl)-1,4-dimethylindazole (PubChem CID 167553123) has the molecular formula C27H33N3 and a molecular weight of 399.58 g/mol. Its IUPAC name is 3-(3-cyclohexylpropyl)-6-(3H-isoindol-1-ylmethyl)-1,4-dimethylindazole.

Molecular Properties

Compound Name3-(3-cyclohexylpropyl)-6-(3H-isoindol-1-ylmethyl)-1,4-dimethylindazole
PubChem CID167553123
Molecular FormulaC27H33N3
Molecular Weight399.58 g/mol
Exact Mass399.27
IUPAC Name3-(3-cyclohexylpropyl)-6-(3H-isoindol-1-ylmethyl)-1,4-dimethylindazole
SMILESCc1cc(CC2=NCc3ccccc32)cc2c1c(CCCC1CCCCC1)nn2C
InChIInChI=1S/C27H33N3/c1-19-15-21(16-25-23-13-7-6-12-22(23)18-28-25)17-26-27(19)24(29-30(26)2)14-8-11-20-9-4-3-5-10-20/h6-7,12-13,15,17,20H,3-5,8-11,14,16,18H2,1-2H3
InChIKeyCQZLVPPBMIOOBB-UHFFFAOYSA-N
XLogP6.33
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.58
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-cyclohexylpropyl)-6-(3H-isoindol-1-ylmethyl)-1,4-dimethylindazole?
The IUPAC name of 3-(3-cyclohexylpropyl)-6-(3H-isoindol-1-ylmethyl)-1,4-dimethylindazole (CID 167553123) is 3-(3-cyclohexylpropyl)-6-(3H-isoindol-1-ylmethyl)-1,4-dimethylindazole.
What is the SMILES notation for 3-(3-cyclohexylpropyl)-6-(3H-isoindol-1-ylmethyl)-1,4-dimethylindazole?
The canonical SMILES for 3-(3-cyclohexylpropyl)-6-(3H-isoindol-1-ylmethyl)-1,4-dimethylindazole is Cc1cc(CC2=NCc3ccccc32)cc2c1c(CCCC1CCCCC1)nn2C.
What is the InChIKey of 3-(3-cyclohexylpropyl)-6-(3H-isoindol-1-ylmethyl)-1,4-dimethylindazole?
The InChIKey is CQZLVPPBMIOOBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3/c1-19-15-21(16-25-23-13-7-6-12-22(23)18-28-25)17-26-27(19)24(29-30(26)2)14-8-11-20-9-4-3-5-10-20/h6-7,12-13,15,17,20H,3-5,8-11,14,16,18H2,1-2H3.
What are the key properties of 3-(3-cyclohexylpropyl)-6-(3H-isoindol-1-ylmethyl)-1,4-dimethylindazole?
3-(3-cyclohexylpropyl)-6-(3H-isoindol-1-ylmethyl)-1,4-dimethylindazole has a molecular weight of 399.58 g/mol, XLogP of 6.33, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyclohexylpropyl)-6-(3H-isoindol-1-ylmethyl)-1,4-dimethylindazole is sourced from PubChem (CID 167553123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).