4-methoxy-1-(4-methoxyphenyl)sulfonyl-3-(16-phenylmethoxyhexadec-1-enyl)indole

C39H51NO5S — CID 69414403

IUPAC4-methoxy-1-(4-methoxyphenyl)sulfonyl-3-(16-phenylmethoxyhexadec-1-enyl)indole
SMILESCOc1ccc(S(=O)(=O)n2cc(C=CCCCCCCCCCCCCCCOCc3ccccc3)c3c(OC)cccc32)cc1
InChIInChI=1S/C39H51NO5S/c1-43-35-26-28-36(29-27-35)46(41,42)40-31-34(39-37(40)24-20-25-38(39)44-2)23-18-13-11-9-7-5-3-4-6-8-10-12-14-19-30-45-32-33-21-16-15-17-22-33/h15-18,20-29,31H,3-14,19,30,32H2,1-2H3
InChIKeyGYNNBYYXDGQCLK-UHFFFAOYSA-N
MW645.91 g/mol
LogP10.20
Rot. Bonds22

About 4-methoxy-1-(4-methoxyphenyl)sulfonyl-3-(16-phenylmethoxyhexadec-1-enyl)indole

4-methoxy-1-(4-methoxyphenyl)sulfonyl-3-(16-phenylmethoxyhexadec-1-enyl)indole (PubChem CID 69414403) has the molecular formula C39H51NO5S and a molecular weight of 645.91 g/mol. Its IUPAC name is 4-methoxy-1-(4-methoxyphenyl)sulfonyl-3-(16-phenylmethoxyhexadec-1-enyl)indole.

Molecular Properties

Compound Name4-methoxy-1-(4-methoxyphenyl)sulfonyl-3-(16-phenylmethoxyhexadec-1-enyl)indole
PubChem CID69414403
Molecular FormulaC39H51NO5S
Molecular Weight645.91 g/mol
Exact Mass645.35
IUPAC Name4-methoxy-1-(4-methoxyphenyl)sulfonyl-3-(16-phenylmethoxyhexadec-1-enyl)indole
SMILESCOc1ccc(S(=O)(=O)n2cc(C=CCCCCCCCCCCCCCCOCc3ccccc3)c3c(OC)cccc32)cc1
InChIInChI=1S/C39H51NO5S/c1-43-35-26-28-36(29-27-35)46(41,42)40-31-34(39-37(40)24-20-25-38(39)44-2)23-18-13-11-9-7-5-3-4-6-8-10-12-14-19-30-45-32-33-21-16-15-17-22-33/h15-18,20-29,31H,3-14,19,30,32H2,1-2H3
InChIKeyGYNNBYYXDGQCLK-UHFFFAOYSA-N
XLogP10.20
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.91
LogP ≤ 510.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-1-(4-methoxyphenyl)sulfonyl-3-(16-phenylmethoxyhexadec-1-enyl)indole?
The IUPAC name of 4-methoxy-1-(4-methoxyphenyl)sulfonyl-3-(16-phenylmethoxyhexadec-1-enyl)indole (CID 69414403) is 4-methoxy-1-(4-methoxyphenyl)sulfonyl-3-(16-phenylmethoxyhexadec-1-enyl)indole.
What is the SMILES notation for 4-methoxy-1-(4-methoxyphenyl)sulfonyl-3-(16-phenylmethoxyhexadec-1-enyl)indole?
The canonical SMILES for 4-methoxy-1-(4-methoxyphenyl)sulfonyl-3-(16-phenylmethoxyhexadec-1-enyl)indole is COc1ccc(S(=O)(=O)n2cc(C=CCCCCCCCCCCCCCCOCc3ccccc3)c3c(OC)cccc32)cc1.
What is the InChIKey of 4-methoxy-1-(4-methoxyphenyl)sulfonyl-3-(16-phenylmethoxyhexadec-1-enyl)indole?
The InChIKey is GYNNBYYXDGQCLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H51NO5S/c1-43-35-26-28-36(29-27-35)46(41,42)40-31-34(39-37(40)24-20-25-38(39)44-2)23-18-13-11-9-7-5-3-4-6-8-10-12-14-19-30-45-32-33-21-16-15-17-22-33/h15-18,20-29,31H,3-14,19,30,32H2,1-2H3.
What are the key properties of 4-methoxy-1-(4-methoxyphenyl)sulfonyl-3-(16-phenylmethoxyhexadec-1-enyl)indole?
4-methoxy-1-(4-methoxyphenyl)sulfonyl-3-(16-phenylmethoxyhexadec-1-enyl)indole has a molecular weight of 645.91 g/mol, XLogP of 10.20, 22 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1-(4-methoxyphenyl)sulfonyl-3-(16-phenylmethoxyhexadec-1-enyl)indole is sourced from PubChem (CID 69414403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).