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

C34H38N6O3 — CID 155563537

IUPAC4-[4-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]-3-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]-N-methylbutanamide
SMILESCNC(=O)CCCN1CCN(C(=O)Cc2c(C)[nH]c3ccc(OC)cc23)C(c2ncc(-c3ccc4ccccc4c3)[nH]2)C1
InChIInChI=1S/C34H38N6O3/c1-22-27(28-18-26(43-3)12-13-29(28)37-22)19-33(42)40-16-15-39(14-6-9-32(41)35-2)21-31(40)34-36-20-30(38-34)25-11-10-23-7-4-5-8-24(23)17-25/h4-5,7-8,10-13,17-18,20,31,37H,6,9,14-16,19,21H2,1-3H3,(H,35,41)(H,36,38)
InChIKeyVLFAAHYJWYYTBR-UHFFFAOYSA-N
MW578.72 g/mol
LogP4.98
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]-N-methylbutanamide

4-[4-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]-3-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]-N-methylbutanamide (PubChem CID 155563537) has the molecular formula C34H38N6O3 and a molecular weight of 578.72 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]-N-methylbutanamide.

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]-N-methylbutanamide
PubChem CID155563537
Molecular FormulaC34H38N6O3
Molecular Weight578.72 g/mol
Exact Mass578.30
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]-N-methylbutanamide
SMILESCNC(=O)CCCN1CCN(C(=O)Cc2c(C)[nH]c3ccc(OC)cc23)C(c2ncc(-c3ccc4ccccc4c3)[nH]2)C1
InChIInChI=1S/C34H38N6O3/c1-22-27(28-18-26(43-3)12-13-29(28)37-22)19-33(42)40-16-15-39(14-6-9-32(41)35-2)21-31(40)34-36-20-30(38-34)25-11-10-23-7-4-5-8-24(23)17-25/h4-5,7-8,10-13,17-18,20,31,37H,6,9,14-16,19,21H2,1-3H3,(H,35,41)(H,36,38)
InChIKeyVLFAAHYJWYYTBR-UHFFFAOYSA-N
XLogP4.98
TPSA106.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.72
LogP ≤ 54.98
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]-N-methylbutanamide?
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]-N-methylbutanamide (CID 155563537) 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]-N-methylbutanamide.
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]-N-methylbutanamide?
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]-N-methylbutanamide is CNC(=O)CCCN1CCN(C(=O)Cc2c(C)[nH]c3ccc(OC)cc23)C(c2ncc(-c3ccc4ccccc4c3)[nH]2)C1.
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]-N-methylbutanamide?
The InChIKey is VLFAAHYJWYYTBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N6O3/c1-22-27(28-18-26(43-3)12-13-29(28)37-22)19-33(42)40-16-15-39(14-6-9-32(41)35-2)21-31(40)34-36-20-30(38-34)25-11-10-23-7-4-5-8-24(23)17-25/h4-5,7-8,10-13,17-18,20,31,37H,6,9,14-16,19,21H2,1-3H3,(H,35,41)(H,36,38).
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]-N-methylbutanamide?
4-[4-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]-3-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]-N-methylbutanamide has a molecular weight of 578.72 g/mol, XLogP of 4.98, 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]-N-methylbutanamide is sourced from PubChem (CID 155563537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).