2-[3-[[1-(benzenesulfonyl)indol-2-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid

C26H21FN2O4S — CID 67159777

IUPAC2-[3-[[1-(benzenesulfonyl)indol-2-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid
SMILESCc1c(Cc2cc3ccccc3n2S(=O)(=O)c2ccccc2)c2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C26H21FN2O4S/c1-17-22(23-14-19(27)11-12-25(23)28(17)16-26(30)31)15-20-13-18-7-5-6-10-24(18)29(20)34(32,33)21-8-3-2-4-9-21/h2-14H,15-16H2,1H3,(H,30,31)
InChIKeyJNXAGAQABMLZMP-UHFFFAOYSA-N
MW476.53 g/mol
LogP4.96
Rot. Bonds6

About 2-[3-[[1-(benzenesulfonyl)indol-2-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid

2-[3-[[1-(benzenesulfonyl)indol-2-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid (PubChem CID 67159777) has the molecular formula C26H21FN2O4S and a molecular weight of 476.53 g/mol. Its IUPAC name is 2-[3-[[1-(benzenesulfonyl)indol-2-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[[1-(benzenesulfonyl)indol-2-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid
PubChem CID67159777
Molecular FormulaC26H21FN2O4S
Molecular Weight476.53 g/mol
Exact Mass476.12
IUPAC Name2-[3-[[1-(benzenesulfonyl)indol-2-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid
SMILESCc1c(Cc2cc3ccccc3n2S(=O)(=O)c2ccccc2)c2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C26H21FN2O4S/c1-17-22(23-14-19(27)11-12-25(23)28(17)16-26(30)31)15-20-13-18-7-5-6-10-24(18)29(20)34(32,33)21-8-3-2-4-9-21/h2-14H,15-16H2,1H3,(H,30,31)
InChIKeyJNXAGAQABMLZMP-UHFFFAOYSA-N
XLogP4.96
TPSA81.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[1-(benzenesulfonyl)indol-2-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid?
The IUPAC name of 2-[3-[[1-(benzenesulfonyl)indol-2-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid (CID 67159777) is 2-[3-[[1-(benzenesulfonyl)indol-2-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[[1-(benzenesulfonyl)indol-2-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[[1-(benzenesulfonyl)indol-2-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid is Cc1c(Cc2cc3ccccc3n2S(=O)(=O)c2ccccc2)c2cc(F)ccc2n1CC(=O)O.
What is the InChIKey of 2-[3-[[1-(benzenesulfonyl)indol-2-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid?
The InChIKey is JNXAGAQABMLZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN2O4S/c1-17-22(23-14-19(27)11-12-25(23)28(17)16-26(30)31)15-20-13-18-7-5-6-10-24(18)29(20)34(32,33)21-8-3-2-4-9-21/h2-14H,15-16H2,1H3,(H,30,31).
What are the key properties of 2-[3-[[1-(benzenesulfonyl)indol-2-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid?
2-[3-[[1-(benzenesulfonyl)indol-2-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid has a molecular weight of 476.53 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[1-(benzenesulfonyl)indol-2-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid is sourced from PubChem (CID 67159777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).