2-[4-[3-(2-isocyanothiophen-3-yl)-2-phenylindol-1-yl]sulfonylphenyl]acetic acid

C27H18N2O4S2 — CID 156685842

IUPAC2-[4-[3-(2-isocyanothiophen-3-yl)-2-phenylindol-1-yl]sulfonylphenyl]acetic acid
SMILES[C-]#[N+]c1sccc1-c1c(-c2ccccc2)n(S(=O)(=O)c2ccc(CC(=O)O)cc2)c2ccccc12
InChIInChI=1S/C27H18N2O4S2/c1-28-27-22(15-16-34-27)25-21-9-5-6-10-23(21)29(26(25)19-7-3-2-4-8-19)35(32,33)20-13-11-18(12-14-20)17-24(30)31/h2-16H,17H2,(H,30,31)
InChIKeyMXFUXCKSURBSFZ-UHFFFAOYSA-N
MW498.59 g/mol
LogP6.45
Rot. Bonds6

About 2-[4-[3-(2-isocyanothiophen-3-yl)-2-phenylindol-1-yl]sulfonylphenyl]acetic acid

2-[4-[3-(2-isocyanothiophen-3-yl)-2-phenylindol-1-yl]sulfonylphenyl]acetic acid (PubChem CID 156685842) has the molecular formula C27H18N2O4S2 and a molecular weight of 498.59 g/mol. Its IUPAC name is 2-[4-[3-(2-isocyanothiophen-3-yl)-2-phenylindol-1-yl]sulfonylphenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-(2-isocyanothiophen-3-yl)-2-phenylindol-1-yl]sulfonylphenyl]acetic acid
PubChem CID156685842
Molecular FormulaC27H18N2O4S2
Molecular Weight498.59 g/mol
Exact Mass498.07
IUPAC Name2-[4-[3-(2-isocyanothiophen-3-yl)-2-phenylindol-1-yl]sulfonylphenyl]acetic acid
SMILES[C-]#[N+]c1sccc1-c1c(-c2ccccc2)n(S(=O)(=O)c2ccc(CC(=O)O)cc2)c2ccccc12
InChIInChI=1S/C27H18N2O4S2/c1-28-27-22(15-16-34-27)25-21-9-5-6-10-23(21)29(26(25)19-7-3-2-4-8-19)35(32,33)20-13-11-18(12-14-20)17-24(30)31/h2-16H,17H2,(H,30,31)
InChIKeyMXFUXCKSURBSFZ-UHFFFAOYSA-N
XLogP6.45
TPSA80.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.59
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(2-isocyanothiophen-3-yl)-2-phenylindol-1-yl]sulfonylphenyl]acetic acid?
The IUPAC name of 2-[4-[3-(2-isocyanothiophen-3-yl)-2-phenylindol-1-yl]sulfonylphenyl]acetic acid (CID 156685842) is 2-[4-[3-(2-isocyanothiophen-3-yl)-2-phenylindol-1-yl]sulfonylphenyl]acetic acid.
What is the SMILES notation for 2-[4-[3-(2-isocyanothiophen-3-yl)-2-phenylindol-1-yl]sulfonylphenyl]acetic acid?
The canonical SMILES for 2-[4-[3-(2-isocyanothiophen-3-yl)-2-phenylindol-1-yl]sulfonylphenyl]acetic acid is [C-]#[N+]c1sccc1-c1c(-c2ccccc2)n(S(=O)(=O)c2ccc(CC(=O)O)cc2)c2ccccc12.
What is the InChIKey of 2-[4-[3-(2-isocyanothiophen-3-yl)-2-phenylindol-1-yl]sulfonylphenyl]acetic acid?
The InChIKey is MXFUXCKSURBSFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18N2O4S2/c1-28-27-22(15-16-34-27)25-21-9-5-6-10-23(21)29(26(25)19-7-3-2-4-8-19)35(32,33)20-13-11-18(12-14-20)17-24(30)31/h2-16H,17H2,(H,30,31).
What are the key properties of 2-[4-[3-(2-isocyanothiophen-3-yl)-2-phenylindol-1-yl]sulfonylphenyl]acetic acid?
2-[4-[3-(2-isocyanothiophen-3-yl)-2-phenylindol-1-yl]sulfonylphenyl]acetic acid has a molecular weight of 498.59 g/mol, XLogP of 6.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(2-isocyanothiophen-3-yl)-2-phenylindol-1-yl]sulfonylphenyl]acetic acid is sourced from PubChem (CID 156685842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).