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

C33H36N6O3 — CID 155545603

IUPAC4-[4-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]-3-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]butanamide
SMILESCOc1ccc2[nH]c(C)c(CC(=O)N3CCN(CCCC(N)=O)CC3c3ncc(-c4ccc5ccccc5c4)[nH]3)c2c1
InChIInChI=1S/C33H36N6O3/c1-21-26(27-17-25(42-2)11-12-28(27)36-21)18-32(41)39-15-14-38(13-5-8-31(34)40)20-30(39)33-35-19-29(37-33)24-10-9-22-6-3-4-7-23(22)16-24/h3-4,6-7,9-12,16-17,19,30,36H,5,8,13-15,18,20H2,1-2H3,(H2,34,40)(H,35,37)
InChIKeyLZNYVXNOZKZABA-UHFFFAOYSA-N
MW564.69 g/mol
LogP4.72
Rot. Bonds9

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

4-[4-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]-3-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]butanamide (PubChem CID 155545603) has the molecular formula C33H36N6O3 and a molecular weight of 564.69 g/mol. Its IUPAC name is 4-[4-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]-3-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]butanamide.

Molecular Properties

Compound Name4-[4-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]-3-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]butanamide
PubChem CID155545603
Molecular FormulaC33H36N6O3
Molecular Weight564.69 g/mol
Exact Mass564.28
IUPAC Name4-[4-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]-3-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]butanamide
SMILESCOc1ccc2[nH]c(C)c(CC(=O)N3CCN(CCCC(N)=O)CC3c3ncc(-c4ccc5ccccc5c4)[nH]3)c2c1
InChIInChI=1S/C33H36N6O3/c1-21-26(27-17-25(42-2)11-12-28(27)36-21)18-32(41)39-15-14-38(13-5-8-31(34)40)20-30(39)33-35-19-29(37-33)24-10-9-22-6-3-4-7-23(22)16-24/h3-4,6-7,9-12,16-17,19,30,36H,5,8,13-15,18,20H2,1-2H3,(H2,34,40)(H,35,37)
InChIKeyLZNYVXNOZKZABA-UHFFFAOYSA-N
XLogP4.72
TPSA120.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.69
LogP ≤ 54.72
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 4-[4-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]-3-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]butanamide?
The IUPAC name of 4-[4-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]-3-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]butanamide (CID 155545603) is 4-[4-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]-3-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]butanamide.
What is the SMILES notation for 4-[4-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]-3-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]butanamide?
The canonical SMILES for 4-[4-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]-3-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]butanamide is COc1ccc2[nH]c(C)c(CC(=O)N3CCN(CCCC(N)=O)CC3c3ncc(-c4ccc5ccccc5c4)[nH]3)c2c1.
What is the InChIKey of 4-[4-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]-3-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]butanamide?
The InChIKey is LZNYVXNOZKZABA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N6O3/c1-21-26(27-17-25(42-2)11-12-28(27)36-21)18-32(41)39-15-14-38(13-5-8-31(34)40)20-30(39)33-35-19-29(37-33)24-10-9-22-6-3-4-7-23(22)16-24/h3-4,6-7,9-12,16-17,19,30,36H,5,8,13-15,18,20H2,1-2H3,(H2,34,40)(H,35,37).
What are the key properties of 4-[4-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]-3-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]butanamide?
4-[4-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]-3-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]butanamide has a molecular weight of 564.69 g/mol, XLogP of 4.72, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]-3-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]butanamide is sourced from PubChem (CID 155545603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).