7-[3-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-(2-methoxyethyl)phenyl]indol-5-yl]-5-hydroxyphenyl]-2-methylheptanal

C38H49NO4 — CID 156736573

About 7-[3-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-(2-methoxyethyl)phenyl]indol-5-yl]-5-hydroxyphenyl]-2-methylheptanal

7-[3-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-(2-methoxyethyl)phenyl]indol-5-yl]-5-hydroxyphenyl]-2-methylheptanal (PubChem CID 156736573) has the molecular formula C38H49NO4 and a molecular weight of 583.81 g/mol. Its IUPAC name is 7-[3-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-(2-methoxyethyl)phenyl]indol-5-yl]-5-hydroxyphenyl]-2-methylheptanal.

Molecular Properties

• Compound Name: 7-[3-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-(2-methoxyethyl)phenyl]indol-5-yl]-5-hydroxyphenyl]-2-methylheptanal
• PubChem CID: 156736573
• Molecular Formula: C38H49NO4
• Molecular Weight: 583.81 g/mol
• Exact Mass: 583.37
• IUPAC Name: 7-[3-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-(2-methoxyethyl)phenyl]indol-5-yl]-5-hydroxyphenyl]-2-methylheptanal
• SMILES: CCn1c(-c2ccccc2CCOC)c(CC(C)(C)CO)c2cc(-c3cc(O)cc(CCCCCC(C)C=O)c3)ccc21
• InChI: InChI=1S/C38H49NO4/c1-6-39-36-17-16-30(31-20-28(21-32(42)22-31)13-9-7-8-12-27(2)25-40)23-34(36)35(24-38(3,4)26-41)37(39)33-15-11-10-14-29(33)18-19-43-5/h10-11,14-17,20-23,25,27,41-42H,6-9,12-13,18-19,24,26H2,1-5H3
• InChIKey: WBTDSKOVOSRWPK-UHFFFAOYSA-N
• XLogP: 8.39
• TPSA: 71.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.81
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[3-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-(2-methoxyethyl)phenyl]indol-5-yl]-5-hydroxyphenyl]-2-methylheptanal?

The IUPAC name of 7-[3-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-(2-methoxyethyl)phenyl]indol-5-yl]-5-hydroxyphenyl]-2-methylheptanal (CID 156736573) is 7-[3-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-(2-methoxyethyl)phenyl]indol-5-yl]-5-hydroxyphenyl]-2-methylheptanal.

What is the SMILES notation for 7-[3-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-(2-methoxyethyl)phenyl]indol-5-yl]-5-hydroxyphenyl]-2-methylheptanal?

The canonical SMILES for 7-[3-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-(2-methoxyethyl)phenyl]indol-5-yl]-5-hydroxyphenyl]-2-methylheptanal is CCn1c(-c2ccccc2CCOC)c(CC(C)(C)CO)c2cc(-c3cc(O)cc(CCCCCC(C)C=O)c3)ccc21.

What is the InChIKey of 7-[3-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-(2-methoxyethyl)phenyl]indol-5-yl]-5-hydroxyphenyl]-2-methylheptanal?

The InChIKey is WBTDSKOVOSRWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H49NO4/c1-6-39-36-17-16-30(31-20-28(21-32(42)22-31)13-9-7-8-12-27(2)25-40)23-34(36)35(24-38(3,4)26-41)37(39)33-15-11-10-14-29(33)18-19-43-5/h10-11,14-17,20-23,25,27,41-42H,6-9,12-13,18-19,24,26H2,1-5H3.

What are the key properties of 7-[3-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-(2-methoxyethyl)phenyl]indol-5-yl]-5-hydroxyphenyl]-2-methylheptanal?

7-[3-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-(2-methoxyethyl)phenyl]indol-5-yl]-5-hydroxyphenyl]-2-methylheptanal has a molecular weight of 583.81 g/mol, XLogP of 8.39, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-(2-methoxyethyl)phenyl]indol-5-yl]-5-hydroxyphenyl]-2-methylheptanal is sourced from PubChem (CID 156736573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).