3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-7-[1-[5-(hydroxymethyl)-2-oxopyrrol-3-yl]ethyl]-1H-indole-2-carboxylic acid

C24H21FN2O6S — CID 171062490

IUPAC3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-7-[1-[5-(hydroxymethyl)-2-oxopyrrol-3-yl]ethyl]-1H-indole-2-carboxylic acid
SMILESCC(C1=CC(CO)=NC1=O)c1cccc2c(-c3ccc(CS(C)(=O)=O)c(F)c3)c(C(=O)O)[nH]c12
InChIInChI=1S/C24H21FN2O6S/c1-12(18-9-15(10-28)26-23(18)29)16-4-3-5-17-20(22(24(30)31)27-21(16)17)13-6-7-14(19(25)8-13)11-34(2,32)33/h3-9,12,27-28H,10-11H2,1-2H3,(H,30,31)
InChIKeyRTMTWKMSMMAGBU-UHFFFAOYSA-N
MW484.51 g/mol
LogP3.22
Rot. Bonds7

About 3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-7-[1-[5-(hydroxymethyl)-2-oxopyrrol-3-yl]ethyl]-1H-indole-2-carboxylic acid

3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-7-[1-[5-(hydroxymethyl)-2-oxopyrrol-3-yl]ethyl]-1H-indole-2-carboxylic acid (PubChem CID 171062490) has the molecular formula C24H21FN2O6S and a molecular weight of 484.51 g/mol. Its IUPAC name is 3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-7-[1-[5-(hydroxymethyl)-2-oxopyrrol-3-yl]ethyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-7-[1-[5-(hydroxymethyl)-2-oxopyrrol-3-yl]ethyl]-1H-indole-2-carboxylic acid
PubChem CID171062490
Molecular FormulaC24H21FN2O6S
Molecular Weight484.51 g/mol
Exact Mass484.11
IUPAC Name3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-7-[1-[5-(hydroxymethyl)-2-oxopyrrol-3-yl]ethyl]-1H-indole-2-carboxylic acid
SMILESCC(C1=CC(CO)=NC1=O)c1cccc2c(-c3ccc(CS(C)(=O)=O)c(F)c3)c(C(=O)O)[nH]c12
InChIInChI=1S/C24H21FN2O6S/c1-12(18-9-15(10-28)26-23(18)29)16-4-3-5-17-20(22(24(30)31)27-21(16)17)13-6-7-14(19(25)8-13)11-34(2,32)33/h3-9,12,27-28H,10-11H2,1-2H3,(H,30,31)
InChIKeyRTMTWKMSMMAGBU-UHFFFAOYSA-N
XLogP3.22
TPSA136.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.51
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-7-[1-[5-(hydroxymethyl)-2-oxopyrrol-3-yl]ethyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-7-[1-[5-(hydroxymethyl)-2-oxopyrrol-3-yl]ethyl]-1H-indole-2-carboxylic acid (CID 171062490) is 3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-7-[1-[5-(hydroxymethyl)-2-oxopyrrol-3-yl]ethyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-7-[1-[5-(hydroxymethyl)-2-oxopyrrol-3-yl]ethyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-7-[1-[5-(hydroxymethyl)-2-oxopyrrol-3-yl]ethyl]-1H-indole-2-carboxylic acid is CC(C1=CC(CO)=NC1=O)c1cccc2c(-c3ccc(CS(C)(=O)=O)c(F)c3)c(C(=O)O)[nH]c12.
What is the InChIKey of 3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-7-[1-[5-(hydroxymethyl)-2-oxopyrrol-3-yl]ethyl]-1H-indole-2-carboxylic acid?
The InChIKey is RTMTWKMSMMAGBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN2O6S/c1-12(18-9-15(10-28)26-23(18)29)16-4-3-5-17-20(22(24(30)31)27-21(16)17)13-6-7-14(19(25)8-13)11-34(2,32)33/h3-9,12,27-28H,10-11H2,1-2H3,(H,30,31).
What are the key properties of 3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-7-[1-[5-(hydroxymethyl)-2-oxopyrrol-3-yl]ethyl]-1H-indole-2-carboxylic acid?
3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-7-[1-[5-(hydroxymethyl)-2-oxopyrrol-3-yl]ethyl]-1H-indole-2-carboxylic acid has a molecular weight of 484.51 g/mol, XLogP of 3.22, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-7-[1-[5-(hydroxymethyl)-2-oxopyrrol-3-yl]ethyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 171062490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).