2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N-(4-phenoxyphenyl)-3-phenylmethoxypropanamide

C34H33N3O5 — CID 67010252

IUPAC2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N-(4-phenoxyphenyl)-3-phenylmethoxypropanamide
SMILESCOc1ccc2[nH]c(C)c(CC(=O)NC(COCc3ccccc3)C(=O)Nc3ccc(Oc4ccccc4)cc3)c2c1
InChIInChI=1S/C34H33N3O5/c1-23-29(30-19-28(40-2)17-18-31(30)35-23)20-33(38)37-32(22-41-21-24-9-5-3-6-10-24)34(39)36-25-13-15-27(16-14-25)42-26-11-7-4-8-12-26/h3-19,32,35H,20-22H2,1-2H3,(H,36,39)(H,37,38)
InChIKeyJYBHLUJZHZNPAQ-UHFFFAOYSA-N
MW563.65 g/mol
LogP6.16
Rot. Bonds12

About 2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N-(4-phenoxyphenyl)-3-phenylmethoxypropanamide

2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N-(4-phenoxyphenyl)-3-phenylmethoxypropanamide (PubChem CID 67010252) has the molecular formula C34H33N3O5 and a molecular weight of 563.65 g/mol. Its IUPAC name is 2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N-(4-phenoxyphenyl)-3-phenylmethoxypropanamide.

Molecular Properties

Compound Name2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N-(4-phenoxyphenyl)-3-phenylmethoxypropanamide
PubChem CID67010252
Molecular FormulaC34H33N3O5
Molecular Weight563.65 g/mol
Exact Mass563.24
IUPAC Name2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N-(4-phenoxyphenyl)-3-phenylmethoxypropanamide
SMILESCOc1ccc2[nH]c(C)c(CC(=O)NC(COCc3ccccc3)C(=O)Nc3ccc(Oc4ccccc4)cc3)c2c1
InChIInChI=1S/C34H33N3O5/c1-23-29(30-19-28(40-2)17-18-31(30)35-23)20-33(38)37-32(22-41-21-24-9-5-3-6-10-24)34(39)36-25-13-15-27(16-14-25)42-26-11-7-4-8-12-26/h3-19,32,35H,20-22H2,1-2H3,(H,36,39)(H,37,38)
InChIKeyJYBHLUJZHZNPAQ-UHFFFAOYSA-N
XLogP6.16
TPSA101.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.65
LogP ≤ 56.16
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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Related Compounds

(3S)-4-[4-[bis[4-[[(2S)-3-carboxy-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]propanoyl]amino]phenyl]methyl]anilino]-3-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-4-oxobutanoic acid
CID 20779523
3-(5-methoxy-2-methylphenyl)-4-methyl-N-[1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]pent-3-enamide
CID 70897089
(2S)-2-[[2-(1H-indol-4-yl)acetyl]amino]-N-(4-phenoxyphenyl)-3-phenylmethoxypropanamide
CID 67009152
[2-oxo-2-[[1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]amino]ethyl] acetate
CID 70641269
2-[[2-(3-chlorophenyl)acetyl]amino]-N-(4-phenoxyphenyl)-3-phenylmethoxypropanamide
CID 67009628
3-methyl-N-[1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]pentanamide
CID 70641288
2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-(3-methoxyphenyl)acetamide
CID 113212201
(2S)-N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxy-2-[(2-pyridin-3-ylacetyl)amino]propanamide
CID 67010683
2-[(2-chloroacetyl)amino]-N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxypropanamide
CID 67010267
(3S)-3-hydroxy-N-[1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]-3-phenylpropanamide
CID 90323705
(2R)-N-[4-[bis[4-[[(2R)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-3-pyridin-4-ylpropanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-3-pyridin-4-ylpropanamide;2,2,2-trifluoroacetic acid
CID 20779528
2-[[2-(3-bromophenyl)acetyl]amino]-N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxypropanamide
CID 67009157

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N-(4-phenoxyphenyl)-3-phenylmethoxypropanamide?
The IUPAC name of 2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N-(4-phenoxyphenyl)-3-phenylmethoxypropanamide (CID 67010252) is 2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N-(4-phenoxyphenyl)-3-phenylmethoxypropanamide.
What is the SMILES notation for 2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N-(4-phenoxyphenyl)-3-phenylmethoxypropanamide?
The canonical SMILES for 2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N-(4-phenoxyphenyl)-3-phenylmethoxypropanamide is COc1ccc2[nH]c(C)c(CC(=O)NC(COCc3ccccc3)C(=O)Nc3ccc(Oc4ccccc4)cc3)c2c1.
What is the InChIKey of 2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N-(4-phenoxyphenyl)-3-phenylmethoxypropanamide?
The InChIKey is JYBHLUJZHZNPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N3O5/c1-23-29(30-19-28(40-2)17-18-31(30)35-23)20-33(38)37-32(22-41-21-24-9-5-3-6-10-24)34(39)36-25-13-15-27(16-14-25)42-26-11-7-4-8-12-26/h3-19,32,35H,20-22H2,1-2H3,(H,36,39)(H,37,38).
What are the key properties of 2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N-(4-phenoxyphenyl)-3-phenylmethoxypropanamide?
2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N-(4-phenoxyphenyl)-3-phenylmethoxypropanamide has a molecular weight of 563.65 g/mol, XLogP of 6.16, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N-(4-phenoxyphenyl)-3-phenylmethoxypropanamide is sourced from PubChem (CID 67010252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).