1-benzyl-3-[2-(4-iodophenyl)ethyl]indole-2-carboxylic acid;ethane

C28H32INO2 — CID 161400733

IUPAC1-benzyl-3-[2-(4-iodophenyl)ethyl]indole-2-carboxylic acid;ethane
SMILESCC.CC.O=C(O)c1c(CCc2ccc(I)cc2)c2ccccc2n1Cc1ccccc1
InChIInChI=1S/C24H20INO2.2C2H6/c25-19-13-10-17(11-14-19)12-15-21-20-8-4-5-9-22(20)26(23(21)24(27)28)16-18-6-2-1-3-7-18;2*1-2/h1-11,13-14H,12,15-16H2,(H,27,28);2*1-2H3
InChIKeyVUEXMSFRXNSNED-UHFFFAOYSA-N
MW541.47 g/mol
LogP7.83
Rot. Bonds6

About 1-benzyl-3-[2-(4-iodophenyl)ethyl]indole-2-carboxylic acid;ethane

1-benzyl-3-[2-(4-iodophenyl)ethyl]indole-2-carboxylic acid;ethane (PubChem CID 161400733) has the molecular formula C28H32INO2 and a molecular weight of 541.47 g/mol. Its IUPAC name is 1-benzyl-3-[2-(4-iodophenyl)ethyl]indole-2-carboxylic acid;ethane.

Molecular Properties

Compound Name1-benzyl-3-[2-(4-iodophenyl)ethyl]indole-2-carboxylic acid;ethane
PubChem CID161400733
Molecular FormulaC28H32INO2
Molecular Weight541.47 g/mol
Exact Mass541.15
IUPAC Name1-benzyl-3-[2-(4-iodophenyl)ethyl]indole-2-carboxylic acid;ethane
SMILESCC.CC.O=C(O)c1c(CCc2ccc(I)cc2)c2ccccc2n1Cc1ccccc1
InChIInChI=1S/C24H20INO2.2C2H6/c25-19-13-10-17(11-14-19)12-15-21-20-8-4-5-9-22(20)26(23(21)24(27)28)16-18-6-2-1-3-7-18;2*1-2/h1-11,13-14H,12,15-16H2,(H,27,28);2*1-2H3
InChIKeyVUEXMSFRXNSNED-UHFFFAOYSA-N
XLogP7.83
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.47
LogP ≤ 57.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[2-(4-iodophenyl)ethyl]indole-2-carboxylic acid;ethane?
The IUPAC name of 1-benzyl-3-[2-(4-iodophenyl)ethyl]indole-2-carboxylic acid;ethane (CID 161400733) is 1-benzyl-3-[2-(4-iodophenyl)ethyl]indole-2-carboxylic acid;ethane.
What is the SMILES notation for 1-benzyl-3-[2-(4-iodophenyl)ethyl]indole-2-carboxylic acid;ethane?
The canonical SMILES for 1-benzyl-3-[2-(4-iodophenyl)ethyl]indole-2-carboxylic acid;ethane is CC.CC.O=C(O)c1c(CCc2ccc(I)cc2)c2ccccc2n1Cc1ccccc1.
What is the InChIKey of 1-benzyl-3-[2-(4-iodophenyl)ethyl]indole-2-carboxylic acid;ethane?
The InChIKey is VUEXMSFRXNSNED-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20INO2.2C2H6/c25-19-13-10-17(11-14-19)12-15-21-20-8-4-5-9-22(20)26(23(21)24(27)28)16-18-6-2-1-3-7-18;2*1-2/h1-11,13-14H,12,15-16H2,(H,27,28);2*1-2H3.
What are the key properties of 1-benzyl-3-[2-(4-iodophenyl)ethyl]indole-2-carboxylic acid;ethane?
1-benzyl-3-[2-(4-iodophenyl)ethyl]indole-2-carboxylic acid;ethane has a molecular weight of 541.47 g/mol, XLogP of 7.83, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[2-(4-iodophenyl)ethyl]indole-2-carboxylic acid;ethane is sourced from PubChem (CID 161400733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).