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

C33H35N5O4 — CID 155546369

IUPAC4-[4-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]-3-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]butanoic acid
SMILESCOc1ccc2[nH]c(C)c(CC(=O)N3CCN(CCCC(=O)O)CC3c3ncc(-c4ccc5ccccc5c4)[nH]3)c2c1
InChIInChI=1S/C33H35N5O4/c1-21-26(27-17-25(42-2)11-12-28(27)35-21)18-31(39)38-15-14-37(13-5-8-32(40)41)20-30(38)33-34-19-29(36-33)24-10-9-22-6-3-4-7-23(22)16-24/h3-4,6-7,9-12,16-17,19,30,35H,5,8,13-15,18,20H2,1-2H3,(H,34,36)(H,40,41)
InChIKeyKXRPIRGFIOUDDP-UHFFFAOYSA-N
MW565.67 g/mol
LogP5.32
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]butanoic acid

4-[4-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]-3-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]butanoic acid (PubChem CID 155546369) has the molecular formula C33H35N5O4 and a molecular weight of 565.67 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]butanoic acid.

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]butanoic acid
PubChem CID155546369
Molecular FormulaC33H35N5O4
Molecular Weight565.67 g/mol
Exact Mass565.27
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]butanoic acid
SMILESCOc1ccc2[nH]c(C)c(CC(=O)N3CCN(CCCC(=O)O)CC3c3ncc(-c4ccc5ccccc5c4)[nH]3)c2c1
InChIInChI=1S/C33H35N5O4/c1-21-26(27-17-25(42-2)11-12-28(27)35-21)18-31(39)38-15-14-37(13-5-8-32(40)41)20-30(38)33-34-19-29(36-33)24-10-9-22-6-3-4-7-23(22)16-24/h3-4,6-7,9-12,16-17,19,30,35H,5,8,13-15,18,20H2,1-2H3,(H,34,36)(H,40,41)
InChIKeyKXRPIRGFIOUDDP-UHFFFAOYSA-N
XLogP5.32
TPSA114.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.67
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[4-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]-3-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]butanoic acid?
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]butanoic acid (CID 155546369) 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]butanoic acid.
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]butanoic acid?
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]butanoic acid is COc1ccc2[nH]c(C)c(CC(=O)N3CCN(CCCC(=O)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]butanoic acid?
The InChIKey is KXRPIRGFIOUDDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N5O4/c1-21-26(27-17-25(42-2)11-12-28(27)35-21)18-31(39)38-15-14-37(13-5-8-32(40)41)20-30(38)33-34-19-29(36-33)24-10-9-22-6-3-4-7-23(22)16-24/h3-4,6-7,9-12,16-17,19,30,35H,5,8,13-15,18,20H2,1-2H3,(H,34,36)(H,40,41).
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]butanoic acid?
4-[4-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]-3-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]butanoic acid has a molecular weight of 565.67 g/mol, XLogP of 5.32, 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]butanoic acid is sourced from PubChem (CID 155546369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).