2-[5-fluoro-3-[6-[4-[3-[5-fluoro-1-(2-hydroxyethyl)-2-methylindol-3-yl]-1,1-dioxo-1-benzothiophen-6-yl]-2-pyridinyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]-2-methylindol-1-yl]acetic acid

C43H33F2N3O7S2 — CID 138663267

IUPAC2-[5-fluoro-3-[6-[4-[3-[5-fluoro-1-(2-hydroxyethyl)-2-methylindol-3-yl]-1,1-dioxo-1-benzothiophen-6-yl]-2-pyridinyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]-2-methylindol-1-yl]acetic acid
SMILESCc1c(C2=CS(=O)(=O)c3cc(-c4ccnc(-c5ccc6c(c5)S(=O)(=O)CC6c5c(C)n(CC(=O)O)c6ccc(F)cc56)c4)ccc32)c2cc(F)ccc2n1CCO
InChIInChI=1S/C43H33F2N3O7S2/c1-23-42(32-18-28(44)5-9-37(32)47(23)13-14-49)34-21-56(52,53)39-16-25(3-7-30(34)39)26-11-12-46-36(15-26)27-4-8-31-35(22-57(54,55)40(31)17-27)43-24(2)48(20-41(50)51)38-10-6-29(45)19-33(38)43/h3-12,15-19,21,35,49H,13-14,20,22H2,1-2H3,(H,50,51)
InChIKeySVPYKDZPEANZKC-UHFFFAOYSA-N
MW805.88 g/mol
LogP7.39
Rot. Bonds8

About 2-[5-fluoro-3-[6-[4-[3-[5-fluoro-1-(2-hydroxyethyl)-2-methylindol-3-yl]-1,1-dioxo-1-benzothiophen-6-yl]-2-pyridinyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]-2-methylindol-1-yl]acetic acid

2-[5-fluoro-3-[6-[4-[3-[5-fluoro-1-(2-hydroxyethyl)-2-methylindol-3-yl]-1,1-dioxo-1-benzothiophen-6-yl]-2-pyridinyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]-2-methylindol-1-yl]acetic acid (PubChem CID 138663267) has the molecular formula C43H33F2N3O7S2 and a molecular weight of 805.88 g/mol. Its IUPAC name is 2-[5-fluoro-3-[6-[4-[3-[5-fluoro-1-(2-hydroxyethyl)-2-methylindol-3-yl]-1,1-dioxo-1-benzothiophen-6-yl]-2-pyridinyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]-2-methylindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-fluoro-3-[6-[4-[3-[5-fluoro-1-(2-hydroxyethyl)-2-methylindol-3-yl]-1,1-dioxo-1-benzothiophen-6-yl]-2-pyridinyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]-2-methylindol-1-yl]acetic acid
PubChem CID138663267
Molecular FormulaC43H33F2N3O7S2
Molecular Weight805.88 g/mol
Exact Mass805.17
IUPAC Name2-[5-fluoro-3-[6-[4-[3-[5-fluoro-1-(2-hydroxyethyl)-2-methylindol-3-yl]-1,1-dioxo-1-benzothiophen-6-yl]-2-pyridinyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]-2-methylindol-1-yl]acetic acid
SMILESCc1c(C2=CS(=O)(=O)c3cc(-c4ccnc(-c5ccc6c(c5)S(=O)(=O)CC6c5c(C)n(CC(=O)O)c6ccc(F)cc56)c4)ccc32)c2cc(F)ccc2n1CCO
InChIInChI=1S/C43H33F2N3O7S2/c1-23-42(32-18-28(44)5-9-37(32)47(23)13-14-49)34-21-56(52,53)39-16-25(3-7-30(34)39)26-11-12-46-36(15-26)27-4-8-31-35(22-57(54,55)40(31)17-27)43-24(2)48(20-41(50)51)38-10-6-29(45)19-33(38)43/h3-12,15-19,21,35,49H,13-14,20,22H2,1-2H3,(H,50,51)
InChIKeySVPYKDZPEANZKC-UHFFFAOYSA-N
XLogP7.39
TPSA148.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.88
LogP ≤ 57.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[5-fluoro-3-[6-[4-[3-[5-fluoro-1-(2-hydroxyethyl)-2-methylindol-3-yl]-1,1-dioxo-1-benzothiophen-6-yl]-2-pyridinyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]-2-methylindol-1-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-3-[6-[4-[3-[5-fluoro-1-(2-hydroxyethyl)-2-methylindol-3-yl]-1,1-dioxo-1-benzothiophen-6-yl]-2-pyridinyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]-2-methylindol-1-yl]acetic acid?
The IUPAC name of 2-[5-fluoro-3-[6-[4-[3-[5-fluoro-1-(2-hydroxyethyl)-2-methylindol-3-yl]-1,1-dioxo-1-benzothiophen-6-yl]-2-pyridinyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]-2-methylindol-1-yl]acetic acid (CID 138663267) is 2-[5-fluoro-3-[6-[4-[3-[5-fluoro-1-(2-hydroxyethyl)-2-methylindol-3-yl]-1,1-dioxo-1-benzothiophen-6-yl]-2-pyridinyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]-2-methylindol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-fluoro-3-[6-[4-[3-[5-fluoro-1-(2-hydroxyethyl)-2-methylindol-3-yl]-1,1-dioxo-1-benzothiophen-6-yl]-2-pyridinyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]-2-methylindol-1-yl]acetic acid?
The canonical SMILES for 2-[5-fluoro-3-[6-[4-[3-[5-fluoro-1-(2-hydroxyethyl)-2-methylindol-3-yl]-1,1-dioxo-1-benzothiophen-6-yl]-2-pyridinyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]-2-methylindol-1-yl]acetic acid is Cc1c(C2=CS(=O)(=O)c3cc(-c4ccnc(-c5ccc6c(c5)S(=O)(=O)CC6c5c(C)n(CC(=O)O)c6ccc(F)cc56)c4)ccc32)c2cc(F)ccc2n1CCO.
What is the InChIKey of 2-[5-fluoro-3-[6-[4-[3-[5-fluoro-1-(2-hydroxyethyl)-2-methylindol-3-yl]-1,1-dioxo-1-benzothiophen-6-yl]-2-pyridinyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]-2-methylindol-1-yl]acetic acid?
The InChIKey is SVPYKDZPEANZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H33F2N3O7S2/c1-23-42(32-18-28(44)5-9-37(32)47(23)13-14-49)34-21-56(52,53)39-16-25(3-7-30(34)39)26-11-12-46-36(15-26)27-4-8-31-35(22-57(54,55)40(31)17-27)43-24(2)48(20-41(50)51)38-10-6-29(45)19-33(38)43/h3-12,15-19,21,35,49H,13-14,20,22H2,1-2H3,(H,50,51).
What are the key properties of 2-[5-fluoro-3-[6-[4-[3-[5-fluoro-1-(2-hydroxyethyl)-2-methylindol-3-yl]-1,1-dioxo-1-benzothiophen-6-yl]-2-pyridinyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]-2-methylindol-1-yl]acetic acid?
2-[5-fluoro-3-[6-[4-[3-[5-fluoro-1-(2-hydroxyethyl)-2-methylindol-3-yl]-1,1-dioxo-1-benzothiophen-6-yl]-2-pyridinyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]-2-methylindol-1-yl]acetic acid has a molecular weight of 805.88 g/mol, XLogP of 7.39, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-3-[6-[4-[3-[5-fluoro-1-(2-hydroxyethyl)-2-methylindol-3-yl]-1,1-dioxo-1-benzothiophen-6-yl]-2-pyridinyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]-2-methylindol-1-yl]acetic acid is sourced from PubChem (CID 138663267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).