2-(5-methoxy-2-methyl-1H-indol-3-yl)-1-[2-(5-naphthalen-2-yl-1H-imidazol-2-yl)-4-(oxolan-3-ylmethyl)piperazin-1-yl]ethanone

C34H37N5O3 — CID 135151445

IUPAC2-(5-methoxy-2-methyl-1H-indol-3-yl)-1-[2-(5-naphthalen-2-yl-1H-imidazol-2-yl)-4-(oxolan-3-ylmethyl)piperazin-1-yl]ethanone
SMILESCOc1ccc2[nH]c(C)c(CC(=O)N3CCN(CC4CCOC4)CC3c3ncc(-c4ccc5ccccc5c4)[nH]3)c2c1
InChIInChI=1S/C34H37N5O3/c1-22-28(29-16-27(41-2)9-10-30(29)36-22)17-33(40)39-13-12-38(19-23-11-14-42-21-23)20-32(39)34-35-18-31(37-34)26-8-7-24-5-3-4-6-25(24)15-26/h3-10,15-16,18,23,32,36H,11-14,17,19-21H2,1-2H3,(H,35,37)
InChIKeyNKRWOMURAOOUGT-UHFFFAOYSA-N
MW563.70 g/mol
LogP5.49
Rot. Bonds7

About 2-(5-methoxy-2-methyl-1H-indol-3-yl)-1-[2-(5-naphthalen-2-yl-1H-imidazol-2-yl)-4-(oxolan-3-ylmethyl)piperazin-1-yl]ethanone

2-(5-methoxy-2-methyl-1H-indol-3-yl)-1-[2-(5-naphthalen-2-yl-1H-imidazol-2-yl)-4-(oxolan-3-ylmethyl)piperazin-1-yl]ethanone (PubChem CID 135151445) has the molecular formula C34H37N5O3 and a molecular weight of 563.70 g/mol. Its IUPAC name is 2-(5-methoxy-2-methyl-1H-indol-3-yl)-1-[2-(5-naphthalen-2-yl-1H-imidazol-2-yl)-4-(oxolan-3-ylmethyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(5-methoxy-2-methyl-1H-indol-3-yl)-1-[2-(5-naphthalen-2-yl-1H-imidazol-2-yl)-4-(oxolan-3-ylmethyl)piperazin-1-yl]ethanone
PubChem CID135151445
Molecular FormulaC34H37N5O3
Molecular Weight563.70 g/mol
Exact Mass563.29
IUPAC Name2-(5-methoxy-2-methyl-1H-indol-3-yl)-1-[2-(5-naphthalen-2-yl-1H-imidazol-2-yl)-4-(oxolan-3-ylmethyl)piperazin-1-yl]ethanone
SMILESCOc1ccc2[nH]c(C)c(CC(=O)N3CCN(CC4CCOC4)CC3c3ncc(-c4ccc5ccccc5c4)[nH]3)c2c1
InChIInChI=1S/C34H37N5O3/c1-22-28(29-16-27(41-2)9-10-30(29)36-22)17-33(40)39-13-12-38(19-23-11-14-42-21-23)20-32(39)34-35-18-31(37-34)26-8-7-24-5-3-4-6-25(24)15-26/h3-10,15-16,18,23,32,36H,11-14,17,19-21H2,1-2H3,(H,35,37)
InChIKeyNKRWOMURAOOUGT-UHFFFAOYSA-N
XLogP5.49
TPSA86.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.70
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-methoxy-2-methyl-1H-indol-3-yl)-1-[2-(5-naphthalen-2-yl-1H-imidazol-2-yl)-4-(oxolan-3-ylmethyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(5-methoxy-2-methyl-1H-indol-3-yl)-1-[2-(5-naphthalen-2-yl-1H-imidazol-2-yl)-4-(oxolan-3-ylmethyl)piperazin-1-yl]ethanone (CID 135151445) is 2-(5-methoxy-2-methyl-1H-indol-3-yl)-1-[2-(5-naphthalen-2-yl-1H-imidazol-2-yl)-4-(oxolan-3-ylmethyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(5-methoxy-2-methyl-1H-indol-3-yl)-1-[2-(5-naphthalen-2-yl-1H-imidazol-2-yl)-4-(oxolan-3-ylmethyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(5-methoxy-2-methyl-1H-indol-3-yl)-1-[2-(5-naphthalen-2-yl-1H-imidazol-2-yl)-4-(oxolan-3-ylmethyl)piperazin-1-yl]ethanone is COc1ccc2[nH]c(C)c(CC(=O)N3CCN(CC4CCOC4)CC3c3ncc(-c4ccc5ccccc5c4)[nH]3)c2c1.
What is the InChIKey of 2-(5-methoxy-2-methyl-1H-indol-3-yl)-1-[2-(5-naphthalen-2-yl-1H-imidazol-2-yl)-4-(oxolan-3-ylmethyl)piperazin-1-yl]ethanone?
The InChIKey is NKRWOMURAOOUGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N5O3/c1-22-28(29-16-27(41-2)9-10-30(29)36-22)17-33(40)39-13-12-38(19-23-11-14-42-21-23)20-32(39)34-35-18-31(37-34)26-8-7-24-5-3-4-6-25(24)15-26/h3-10,15-16,18,23,32,36H,11-14,17,19-21H2,1-2H3,(H,35,37).
What are the key properties of 2-(5-methoxy-2-methyl-1H-indol-3-yl)-1-[2-(5-naphthalen-2-yl-1H-imidazol-2-yl)-4-(oxolan-3-ylmethyl)piperazin-1-yl]ethanone?
2-(5-methoxy-2-methyl-1H-indol-3-yl)-1-[2-(5-naphthalen-2-yl-1H-imidazol-2-yl)-4-(oxolan-3-ylmethyl)piperazin-1-yl]ethanone has a molecular weight of 563.70 g/mol, XLogP of 5.49, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methoxy-2-methyl-1H-indol-3-yl)-1-[2-(5-naphthalen-2-yl-1H-imidazol-2-yl)-4-(oxolan-3-ylmethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 135151445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).