2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]acetamide

C34H38N4O3 — CID 44574064

IUPAC2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]acetamide
SMILESCCC(=O)CCCCC[C@H](NC(=O)Cc1c(C)[nH]c2ccc(OC)cc12)c1ncc(-c2ccc3ccccc3c2)[nH]1
InChIInChI=1S/C34H38N4O3/c1-4-26(39)12-6-5-7-13-31(34-35-21-32(38-34)25-15-14-23-10-8-9-11-24(23)18-25)37-33(40)20-28-22(2)36-30-17-16-27(41-3)19-29(28)30/h8-11,14-19,21,31,36H,4-7,12-13,20H2,1-3H3,(H,35,38)(H,37,40)/t31-/m0/s1
InChIKeyISRLBVVRURBWCS-HKBQPEDESA-N
MW550.70 g/mol
LogP7.36
Rot. Bonds13

About 2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]acetamide

2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]acetamide (PubChem CID 44574064) has the molecular formula C34H38N4O3 and a molecular weight of 550.70 g/mol. Its IUPAC name is 2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]acetamide.

Molecular Properties

Compound Name2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]acetamide
PubChem CID44574064
Molecular FormulaC34H38N4O3
Molecular Weight550.70 g/mol
Exact Mass550.29
IUPAC Name2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]acetamide
SMILESCCC(=O)CCCCC[C@H](NC(=O)Cc1c(C)[nH]c2ccc(OC)cc12)c1ncc(-c2ccc3ccccc3c2)[nH]1
InChIInChI=1S/C34H38N4O3/c1-4-26(39)12-6-5-7-13-31(34-35-21-32(38-34)25-15-14-23-10-8-9-11-24(23)18-25)37-33(40)20-28-22(2)36-30-17-16-27(41-3)19-29(28)30/h8-11,14-19,21,31,36H,4-7,12-13,20H2,1-3H3,(H,35,38)(H,37,40)/t31-/m0/s1
InChIKeyISRLBVVRURBWCS-HKBQPEDESA-N
XLogP7.36
TPSA99.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.70
LogP ≤ 57.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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)-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]acetamide?
The IUPAC name of 2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]acetamide (CID 44574064) is 2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]acetamide.
What is the SMILES notation for 2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]acetamide?
The canonical SMILES for 2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]acetamide is CCC(=O)CCCCC[C@H](NC(=O)Cc1c(C)[nH]c2ccc(OC)cc12)c1ncc(-c2ccc3ccccc3c2)[nH]1.
What is the InChIKey of 2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]acetamide?
The InChIKey is ISRLBVVRURBWCS-HKBQPEDESA-N. The full InChI is InChI=1S/C34H38N4O3/c1-4-26(39)12-6-5-7-13-31(34-35-21-32(38-34)25-15-14-23-10-8-9-11-24(23)18-25)37-33(40)20-28-22(2)36-30-17-16-27(41-3)19-29(28)30/h8-11,14-19,21,31,36H,4-7,12-13,20H2,1-3H3,(H,35,38)(H,37,40)/t31-/m0/s1.
What are the key properties of 2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]acetamide?
2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]acetamide has a molecular weight of 550.70 g/mol, XLogP of 7.36, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]acetamide is sourced from PubChem (CID 44574064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).