[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]-[(3R,5S)-4-ethyl-3,5-dimethylpiperazin-1-yl]methanone

C25H37N3O2 — CID 11589652

IUPAC[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]-[(3R,5S)-4-ethyl-3,5-dimethylpiperazin-1-yl]methanone
SMILESCCN1[C@H](C)CN(C(=O)c2cn(CC3CCCCC3)c3c(OC)cccc23)C[C@@H]1C
InChIInChI=1S/C25H37N3O2/c1-5-28-18(2)14-27(15-19(28)3)25(29)22-17-26(16-20-10-7-6-8-11-20)24-21(22)12-9-13-23(24)30-4/h9,12-13,17-20H,5-8,10-11,14-16H2,1-4H3/t18-,19+
InChIKeyFSNJWYVUDGWBOO-KDURUIRLSA-N
MW411.59 g/mol
LogP4.78
Rot. Bonds5

About [1-(cyclohexylmethyl)-7-methoxyindol-3-yl]-[(3R,5S)-4-ethyl-3,5-dimethylpiperazin-1-yl]methanone

[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]-[(3R,5S)-4-ethyl-3,5-dimethylpiperazin-1-yl]methanone (PubChem CID 11589652) has the molecular formula C25H37N3O2 and a molecular weight of 411.59 g/mol. Its IUPAC name is [1-(cyclohexylmethyl)-7-methoxyindol-3-yl]-[(3R,5S)-4-ethyl-3,5-dimethylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]-[(3R,5S)-4-ethyl-3,5-dimethylpiperazin-1-yl]methanone
PubChem CID11589652
Molecular FormulaC25H37N3O2
Molecular Weight411.59 g/mol
Exact Mass411.29
IUPAC Name[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]-[(3R,5S)-4-ethyl-3,5-dimethylpiperazin-1-yl]methanone
SMILESCCN1[C@H](C)CN(C(=O)c2cn(CC3CCCCC3)c3c(OC)cccc23)C[C@@H]1C
InChIInChI=1S/C25H37N3O2/c1-5-28-18(2)14-27(15-19(28)3)25(29)22-17-26(16-20-10-7-6-8-11-20)24-21(22)12-9-13-23(24)30-4/h9,12-13,17-20H,5-8,10-11,14-16H2,1-4H3/t18-,19+
InChIKeyFSNJWYVUDGWBOO-KDURUIRLSA-N
XLogP4.78
TPSA37.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.59
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(cyclohexylmethyl)-7-methoxyindol-3-yl]-[(3R,5S)-4-ethyl-3,5-dimethylpiperazin-1-yl]methanone?
The IUPAC name of [1-(cyclohexylmethyl)-7-methoxyindol-3-yl]-[(3R,5S)-4-ethyl-3,5-dimethylpiperazin-1-yl]methanone (CID 11589652) is [1-(cyclohexylmethyl)-7-methoxyindol-3-yl]-[(3R,5S)-4-ethyl-3,5-dimethylpiperazin-1-yl]methanone.
What is the SMILES notation for [1-(cyclohexylmethyl)-7-methoxyindol-3-yl]-[(3R,5S)-4-ethyl-3,5-dimethylpiperazin-1-yl]methanone?
The canonical SMILES for [1-(cyclohexylmethyl)-7-methoxyindol-3-yl]-[(3R,5S)-4-ethyl-3,5-dimethylpiperazin-1-yl]methanone is CCN1[C@H](C)CN(C(=O)c2cn(CC3CCCCC3)c3c(OC)cccc23)C[C@@H]1C.
What is the InChIKey of [1-(cyclohexylmethyl)-7-methoxyindol-3-yl]-[(3R,5S)-4-ethyl-3,5-dimethylpiperazin-1-yl]methanone?
The InChIKey is FSNJWYVUDGWBOO-KDURUIRLSA-N. The full InChI is InChI=1S/C25H37N3O2/c1-5-28-18(2)14-27(15-19(28)3)25(29)22-17-26(16-20-10-7-6-8-11-20)24-21(22)12-9-13-23(24)30-4/h9,12-13,17-20H,5-8,10-11,14-16H2,1-4H3/t18-,19+.
What are the key properties of [1-(cyclohexylmethyl)-7-methoxyindol-3-yl]-[(3R,5S)-4-ethyl-3,5-dimethylpiperazin-1-yl]methanone?
[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]-[(3R,5S)-4-ethyl-3,5-dimethylpiperazin-1-yl]methanone has a molecular weight of 411.59 g/mol, XLogP of 4.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclohexylmethyl)-7-methoxyindol-3-yl]-[(3R,5S)-4-ethyl-3,5-dimethylpiperazin-1-yl]methanone is sourced from PubChem (CID 11589652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).