3-[4-[(E)-2-phenylethenyl]indol-1-yl]propyl 4-methylbenzenesulfonate

C26H25NO3S — CID 118717762

IUPAC3-[4-[(E)-2-phenylethenyl]indol-1-yl]propyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCn2ccc3c(/C=C/c4ccccc4)cccc32)cc1
InChIInChI=1S/C26H25NO3S/c1-21-11-15-24(16-12-21)31(28,29)30-20-6-18-27-19-17-25-23(9-5-10-26(25)27)14-13-22-7-3-2-4-8-22/h2-5,7-17,19H,6,18,20H2,1H3/b14-13+
InChIKeyZAHCTCYWUKEKPL-BUHFOSPRSA-N
MW431.56 g/mol
LogP5.92
Rot. Bonds8

About 3-[4-[(E)-2-phenylethenyl]indol-1-yl]propyl 4-methylbenzenesulfonate

3-[4-[(E)-2-phenylethenyl]indol-1-yl]propyl 4-methylbenzenesulfonate (PubChem CID 118717762) has the molecular formula C26H25NO3S and a molecular weight of 431.56 g/mol. Its IUPAC name is 3-[4-[(E)-2-phenylethenyl]indol-1-yl]propyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name3-[4-[(E)-2-phenylethenyl]indol-1-yl]propyl 4-methylbenzenesulfonate
PubChem CID118717762
Molecular FormulaC26H25NO3S
Molecular Weight431.56 g/mol
Exact Mass431.16
IUPAC Name3-[4-[(E)-2-phenylethenyl]indol-1-yl]propyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCn2ccc3c(/C=C/c4ccccc4)cccc32)cc1
InChIInChI=1S/C26H25NO3S/c1-21-11-15-24(16-12-21)31(28,29)30-20-6-18-27-19-17-25-23(9-5-10-26(25)27)14-13-22-7-3-2-4-8-22/h2-5,7-17,19H,6,18,20H2,1H3/b14-13+
InChIKeyZAHCTCYWUKEKPL-BUHFOSPRSA-N
XLogP5.92
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.56
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(E)-2-phenylethenyl]indol-1-yl]propyl 4-methylbenzenesulfonate?
The IUPAC name of 3-[4-[(E)-2-phenylethenyl]indol-1-yl]propyl 4-methylbenzenesulfonate (CID 118717762) is 3-[4-[(E)-2-phenylethenyl]indol-1-yl]propyl 4-methylbenzenesulfonate.
What is the SMILES notation for 3-[4-[(E)-2-phenylethenyl]indol-1-yl]propyl 4-methylbenzenesulfonate?
The canonical SMILES for 3-[4-[(E)-2-phenylethenyl]indol-1-yl]propyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCCn2ccc3c(/C=C/c4ccccc4)cccc32)cc1.
What is the InChIKey of 3-[4-[(E)-2-phenylethenyl]indol-1-yl]propyl 4-methylbenzenesulfonate?
The InChIKey is ZAHCTCYWUKEKPL-BUHFOSPRSA-N. The full InChI is InChI=1S/C26H25NO3S/c1-21-11-15-24(16-12-21)31(28,29)30-20-6-18-27-19-17-25-23(9-5-10-26(25)27)14-13-22-7-3-2-4-8-22/h2-5,7-17,19H,6,18,20H2,1H3/b14-13+.
What are the key properties of 3-[4-[(E)-2-phenylethenyl]indol-1-yl]propyl 4-methylbenzenesulfonate?
3-[4-[(E)-2-phenylethenyl]indol-1-yl]propyl 4-methylbenzenesulfonate has a molecular weight of 431.56 g/mol, XLogP of 5.92, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(E)-2-phenylethenyl]indol-1-yl]propyl 4-methylbenzenesulfonate is sourced from PubChem (CID 118717762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).