hexanal;N-[5-(hydroxymethyl)-2-phenylmethoxyphenyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide

C32H38N2O5 — CID 87733526

IUPAChexanal;N-[5-(hydroxymethyl)-2-phenylmethoxyphenyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide
SMILESCCCCCC=O.COc1ccc2[nH]c(C)c(CC(=O)Nc3cc(CO)ccc3OCc3ccccc3)c2c1
InChIInChI=1S/C26H26N2O4.C6H12O/c1-17-21(22-13-20(31-2)9-10-23(22)27-17)14-26(30)28-24-12-19(15-29)8-11-25(24)32-16-18-6-4-3-5-7-18;1-2-3-4-5-6-7/h3-13,27,29H,14-16H2,1-2H3,(H,28,30);6H,2-5H2,1H3
InChIKeyMURQCBBWWXGTPI-UHFFFAOYSA-N
MW530.67 g/mol
LogP6.50
Rot. Bonds12

About hexanal;N-[5-(hydroxymethyl)-2-phenylmethoxyphenyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide

hexanal;N-[5-(hydroxymethyl)-2-phenylmethoxyphenyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide (PubChem CID 87733526) has the molecular formula C32H38N2O5 and a molecular weight of 530.67 g/mol. Its IUPAC name is hexanal;N-[5-(hydroxymethyl)-2-phenylmethoxyphenyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide.

Molecular Properties

Compound Namehexanal;N-[5-(hydroxymethyl)-2-phenylmethoxyphenyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide
PubChem CID87733526
Molecular FormulaC32H38N2O5
Molecular Weight530.67 g/mol
Exact Mass530.28
IUPAC Namehexanal;N-[5-(hydroxymethyl)-2-phenylmethoxyphenyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide
SMILESCCCCCC=O.COc1ccc2[nH]c(C)c(CC(=O)Nc3cc(CO)ccc3OCc3ccccc3)c2c1
InChIInChI=1S/C26H26N2O4.C6H12O/c1-17-21(22-13-20(31-2)9-10-23(22)27-17)14-26(30)28-24-12-19(15-29)8-11-25(24)32-16-18-6-4-3-5-7-18;1-2-3-4-5-6-7/h3-13,27,29H,14-16H2,1-2H3,(H,28,30);6H,2-5H2,1H3
InChIKeyMURQCBBWWXGTPI-UHFFFAOYSA-N
XLogP6.50
TPSA100.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.67
LogP ≤ 56.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2,5-dimethoxyphenyl)-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide
CID 113212208
N-(2,4-dimethylphenyl)-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide
CID 113212169
2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-(3-methoxyphenyl)acetamide
CID 113212201
2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N-(4-phenoxyphenyl)-3-phenylmethoxypropanamide
CID 67010252
methyl 3-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]benzoate
CID 113212219
2-[[2-(5,6-dimethoxy-2-methyl-1H-indol-3-yl)acetyl]amino]benzoic acid
CID 10133618
N-(3,4-dichlorophenyl)-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide
CID 113212248
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide
CID 113212246
N-cyclohexyl-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide
CID 113212089
2-(4-aminophenyl)-N-(2-butoxy-5-methoxyphenyl)acetamide
CID 119715039
N-(3-cyanophenyl)-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide
CID 113212259
2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N-(2-methylphenyl)-8-oxononanamide
CID 69328395

Frequently Asked Questions

What is the IUPAC name of hexanal;N-[5-(hydroxymethyl)-2-phenylmethoxyphenyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide?
The IUPAC name of hexanal;N-[5-(hydroxymethyl)-2-phenylmethoxyphenyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide (CID 87733526) is hexanal;N-[5-(hydroxymethyl)-2-phenylmethoxyphenyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide.
What is the SMILES notation for hexanal;N-[5-(hydroxymethyl)-2-phenylmethoxyphenyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide?
The canonical SMILES for hexanal;N-[5-(hydroxymethyl)-2-phenylmethoxyphenyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide is CCCCCC=O.COc1ccc2[nH]c(C)c(CC(=O)Nc3cc(CO)ccc3OCc3ccccc3)c2c1.
What is the InChIKey of hexanal;N-[5-(hydroxymethyl)-2-phenylmethoxyphenyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide?
The InChIKey is MURQCBBWWXGTPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O4.C6H12O/c1-17-21(22-13-20(31-2)9-10-23(22)27-17)14-26(30)28-24-12-19(15-29)8-11-25(24)32-16-18-6-4-3-5-7-18;1-2-3-4-5-6-7/h3-13,27,29H,14-16H2,1-2H3,(H,28,30);6H,2-5H2,1H3.
What are the key properties of hexanal;N-[5-(hydroxymethyl)-2-phenylmethoxyphenyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide?
hexanal;N-[5-(hydroxymethyl)-2-phenylmethoxyphenyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide has a molecular weight of 530.67 g/mol, XLogP of 6.50, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hexanal;N-[5-(hydroxymethyl)-2-phenylmethoxyphenyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide is sourced from PubChem (CID 87733526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).