1-(4-methoxyphenyl)sulfonyl-3-[(E)-12-phenylmethoxydodec-1-enyl]indole

C34H41NO4S — CID 67062393

IUPAC1-(4-methoxyphenyl)sulfonyl-3-[(E)-12-phenylmethoxydodec-1-enyl]indole
SMILESCOc1ccc(S(=O)(=O)n2cc(/C=C/CCCCCCCCCCOCc3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C34H41NO4S/c1-38-31-22-24-32(25-23-31)40(36,37)35-27-30(33-20-14-15-21-34(33)35)19-13-8-6-4-2-3-5-7-9-16-26-39-28-29-17-11-10-12-18-29/h10-15,17-25,27H,2-9,16,26,28H2,1H3/b19-13+
InChIKeyDLYSHFPQDHTVHS-CPNJWEJPSA-N
MW559.77 g/mol
LogP8.63
Rot. Bonds17

About 1-(4-methoxyphenyl)sulfonyl-3-[(E)-12-phenylmethoxydodec-1-enyl]indole

1-(4-methoxyphenyl)sulfonyl-3-[(E)-12-phenylmethoxydodec-1-enyl]indole (PubChem CID 67062393) has the molecular formula C34H41NO4S and a molecular weight of 559.77 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)sulfonyl-3-[(E)-12-phenylmethoxydodec-1-enyl]indole.

Molecular Properties

Compound Name1-(4-methoxyphenyl)sulfonyl-3-[(E)-12-phenylmethoxydodec-1-enyl]indole
PubChem CID67062393
Molecular FormulaC34H41NO4S
Molecular Weight559.77 g/mol
Exact Mass559.28
IUPAC Name1-(4-methoxyphenyl)sulfonyl-3-[(E)-12-phenylmethoxydodec-1-enyl]indole
SMILESCOc1ccc(S(=O)(=O)n2cc(/C=C/CCCCCCCCCCOCc3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C34H41NO4S/c1-38-31-22-24-32(25-23-31)40(36,37)35-27-30(33-20-14-15-21-34(33)35)19-13-8-6-4-2-3-5-7-9-16-26-39-28-29-17-11-10-12-18-29/h10-15,17-25,27H,2-9,16,26,28H2,1H3/b19-13+
InChIKeyDLYSHFPQDHTVHS-CPNJWEJPSA-N
XLogP8.63
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.77
LogP ≤ 58.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-1-(4-methoxyphenyl)sulfonyl-3-(16-phenylmethoxyhexadec-1-enyl)indole
CID 69414403
1-methoxy-4-(7-phenylmethoxyheptoxymethyl)benzene
CID 101026265
1-(4-methoxyphenyl)sulfonyl-3-methylindole
CID 66853930
20-phenylmethoxyicos-10-enoxymethylbenzene
CID 54404919
methyl (E)-3-[1-(benzenesulfonyl)indol-3-yl]prop-2-enoate
CID 13163106
methyl 2-[1-(4-methoxyphenyl)sulfonylindol-3-yl]acetate
CID 598937
14-[(4-methoxyphenyl)methoxy]tetradecanal
CID 25186279
[(Z)-pentadec-6-enoxy]methylbenzene
CID 10591538
[(E)-hexacos-15-enoxy]methylbenzene
CID 58900689
3-[(1E,3E)-3-methylpenta-1,3-dienyl]-1-(4-methylphenyl)sulfonylindole
CID 102180391
3-[bis(4-methoxyphenyl)methyl]-1-(4-methylphenyl)sulfonylindole
CID 132561494
tert-butyl (E)-3-[1-(benzenesulfonyl)indol-3-yl]prop-2-enoate
CID 11406457

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)sulfonyl-3-[(E)-12-phenylmethoxydodec-1-enyl]indole?
The IUPAC name of 1-(4-methoxyphenyl)sulfonyl-3-[(E)-12-phenylmethoxydodec-1-enyl]indole (CID 67062393) is 1-(4-methoxyphenyl)sulfonyl-3-[(E)-12-phenylmethoxydodec-1-enyl]indole.
What is the SMILES notation for 1-(4-methoxyphenyl)sulfonyl-3-[(E)-12-phenylmethoxydodec-1-enyl]indole?
The canonical SMILES for 1-(4-methoxyphenyl)sulfonyl-3-[(E)-12-phenylmethoxydodec-1-enyl]indole is COc1ccc(S(=O)(=O)n2cc(/C=C/CCCCCCCCCCOCc3ccccc3)c3ccccc32)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)sulfonyl-3-[(E)-12-phenylmethoxydodec-1-enyl]indole?
The InChIKey is DLYSHFPQDHTVHS-CPNJWEJPSA-N. The full InChI is InChI=1S/C34H41NO4S/c1-38-31-22-24-32(25-23-31)40(36,37)35-27-30(33-20-14-15-21-34(33)35)19-13-8-6-4-2-3-5-7-9-16-26-39-28-29-17-11-10-12-18-29/h10-15,17-25,27H,2-9,16,26,28H2,1H3/b19-13+.
What are the key properties of 1-(4-methoxyphenyl)sulfonyl-3-[(E)-12-phenylmethoxydodec-1-enyl]indole?
1-(4-methoxyphenyl)sulfonyl-3-[(E)-12-phenylmethoxydodec-1-enyl]indole has a molecular weight of 559.77 g/mol, XLogP of 8.63, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)sulfonyl-3-[(E)-12-phenylmethoxydodec-1-enyl]indole is sourced from PubChem (CID 67062393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).