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

C34H39N5O3 — CID 155528823

IUPAC1-[4-(4-hydroxypentyl)-2-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)ethanone
SMILESCOc1ccc2[nH]c(C)c(CC(=O)N3CCN(CCCC(C)O)CC3c3ncc(-c4ccc5ccccc5c4)[nH]3)c2c1
InChIInChI=1S/C34H39N5O3/c1-22(40)7-6-14-38-15-16-39(33(41)19-28-23(2)36-30-13-12-27(42-3)18-29(28)30)32(21-38)34-35-20-31(37-34)26-11-10-24-8-4-5-9-25(24)17-26/h4-5,8-13,17-18,20,22,32,36,40H,6-7,14-16,19,21H2,1-3H3,(H,35,37)
InChIKeyUVBFIJBQQJIKJH-UHFFFAOYSA-N
MW565.72 g/mol
LogP5.62
Rot. Bonds9

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

1-[4-(4-hydroxypentyl)-2-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)ethanone (PubChem CID 155528823) has the molecular formula C34H39N5O3 and a molecular weight of 565.72 g/mol. Its IUPAC name is 1-[4-(4-hydroxypentyl)-2-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)ethanone.

Molecular Properties

Compound Name1-[4-(4-hydroxypentyl)-2-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)ethanone
PubChem CID155528823
Molecular FormulaC34H39N5O3
Molecular Weight565.72 g/mol
Exact Mass565.31
IUPAC Name1-[4-(4-hydroxypentyl)-2-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)ethanone
SMILESCOc1ccc2[nH]c(C)c(CC(=O)N3CCN(CCCC(C)O)CC3c3ncc(-c4ccc5ccccc5c4)[nH]3)c2c1
InChIInChI=1S/C34H39N5O3/c1-22(40)7-6-14-38-15-16-39(33(41)19-28-23(2)36-30-13-12-27(42-3)18-29(28)30)32(21-38)34-35-20-31(37-34)26-11-10-24-8-4-5-9-25(24)17-26/h4-5,8-13,17-18,20,22,32,36,40H,6-7,14-16,19,21H2,1-3H3,(H,35,37)
InChIKeyUVBFIJBQQJIKJH-UHFFFAOYSA-N
XLogP5.62
TPSA97.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.72
LogP ≤ 55.62
H-Bond Donors ≤ 53
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 1-[4-(4-hydroxypentyl)-2-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)ethanone?
The IUPAC name of 1-[4-(4-hydroxypentyl)-2-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)ethanone (CID 155528823) is 1-[4-(4-hydroxypentyl)-2-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)ethanone.
What is the SMILES notation for 1-[4-(4-hydroxypentyl)-2-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)ethanone?
The canonical SMILES for 1-[4-(4-hydroxypentyl)-2-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)ethanone is COc1ccc2[nH]c(C)c(CC(=O)N3CCN(CCCC(C)O)CC3c3ncc(-c4ccc5ccccc5c4)[nH]3)c2c1.
What is the InChIKey of 1-[4-(4-hydroxypentyl)-2-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)ethanone?
The InChIKey is UVBFIJBQQJIKJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N5O3/c1-22(40)7-6-14-38-15-16-39(33(41)19-28-23(2)36-30-13-12-27(42-3)18-29(28)30)32(21-38)34-35-20-31(37-34)26-11-10-24-8-4-5-9-25(24)17-26/h4-5,8-13,17-18,20,22,32,36,40H,6-7,14-16,19,21H2,1-3H3,(H,35,37).
What are the key properties of 1-[4-(4-hydroxypentyl)-2-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)ethanone?
1-[4-(4-hydroxypentyl)-2-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)ethanone has a molecular weight of 565.72 g/mol, XLogP of 5.62, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-hydroxypentyl)-2-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)ethanone is sourced from PubChem (CID 155528823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).