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

C24H22FN3O5S — CID 171062474

IUPAC7-[1-[5-(aminomethyl)-2-oxopyrrol-3-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid
SMILESCC(C1=CC(CN)=NC1=O)c1cccc2c(-c3ccc(CS(C)(=O)=O)c(F)c3)c(C(=O)O)[nH]c12
InChIInChI=1S/C24H22FN3O5S/c1-12(18-9-15(10-26)27-23(18)29)16-4-3-5-17-20(22(24(30)31)28-21(16)17)13-6-7-14(19(25)8-13)11-34(2,32)33/h3-9,12,28H,10-11,26H2,1-2H3,(H,30,31)
InChIKeyFGPPJSXYZWSOEP-UHFFFAOYSA-N
MW483.52 g/mol
LogP3.19
Rot. Bonds7

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

7-[1-[5-(aminomethyl)-2-oxopyrrol-3-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid (PubChem CID 171062474) has the molecular formula C24H22FN3O5S and a molecular weight of 483.52 g/mol. Its IUPAC name is 7-[1-[5-(aminomethyl)-2-oxopyrrol-3-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name7-[1-[5-(aminomethyl)-2-oxopyrrol-3-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid
PubChem CID171062474
Molecular FormulaC24H22FN3O5S
Molecular Weight483.52 g/mol
Exact Mass483.13
IUPAC Name7-[1-[5-(aminomethyl)-2-oxopyrrol-3-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid
SMILESCC(C1=CC(CN)=NC1=O)c1cccc2c(-c3ccc(CS(C)(=O)=O)c(F)c3)c(C(=O)O)[nH]c12
InChIInChI=1S/C24H22FN3O5S/c1-12(18-9-15(10-26)27-23(18)29)16-4-3-5-17-20(22(24(30)31)28-21(16)17)13-6-7-14(19(25)8-13)11-34(2,32)33/h3-9,12,28H,10-11,26H2,1-2H3,(H,30,31)
InChIKeyFGPPJSXYZWSOEP-UHFFFAOYSA-N
XLogP3.19
TPSA142.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.52
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-7-[1-[5-(hydroxymethyl)-2-oxopyrrol-3-yl]ethyl]-1H-indole-2-carboxylic acid
CID 171062490
7-[1-[[4-(aminomethyl)phenyl]carbamoylamino]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid;hydrochloride
CID 175803444
7-[1-[5-(3-aminopropyl)-2-oxo-1,3-oxazol-3-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid;ethane;iodomethane
CID 166140273
7-[1-[5-[(diaminomethylideneamino)methyl]-2-oxo-1,3-oxazol-3-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid
CID 174228922
7-[1-[[4-(aminomethyl)phenyl]methoxy]ethyl]-3-[3-chloro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid;3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-7-[1-(piperidin-4-ylmethoxy)ethyl]-1H-indole-2-carboxylic acid
CID 174228704
7-[(1S)-1-[[(Z)-4-(1-aminocyclopropyl)-2-methoxybut-1-enyl]-formylamino]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid;methanethiol
CID 166140230
ethyl 7-[(1S)-1-(tert-butylsulfinylamino)ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylate
CID 166140348
fluoro 7-[1-(5,6-dimethoxy-1,3-dioxoisoindol-2-yl)ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylate
CID 166140342
ethyl 3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-7-[1-[5-(hydroxymethyl)-2-oxo-1,3-oxazol-3-yl]ethyl]-1H-indole-2-carboxylate
CID 166140075
7-(1-acetamidoethyl)-3-[3-fluoro-4-(methylsulfanylmethyl)phenyl]-1H-indole-2-carboxylic acid
CID 166140216
3-(4-fluorophenyl)-7-propan-2-yl-1H-indole-2-carboxylic acid
CID 129187441
7-[1-[[(Z)-5-amino-2-(methylamino)pent-1-enyl]-formylamino]ethyl]-3-[3-fluoro-4-[[methyl(methylidene)-λ4-sulfanyl]methyl]phenyl]-1H-indole-2-carboxylic acid;ethane;methanethiol
CID 166140147

Frequently Asked Questions

What is the IUPAC name of 7-[1-[5-(aminomethyl)-2-oxopyrrol-3-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 7-[1-[5-(aminomethyl)-2-oxopyrrol-3-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid (CID 171062474) is 7-[1-[5-(aminomethyl)-2-oxopyrrol-3-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 7-[1-[5-(aminomethyl)-2-oxopyrrol-3-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 7-[1-[5-(aminomethyl)-2-oxopyrrol-3-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid is CC(C1=CC(CN)=NC1=O)c1cccc2c(-c3ccc(CS(C)(=O)=O)c(F)c3)c(C(=O)O)[nH]c12.
What is the InChIKey of 7-[1-[5-(aminomethyl)-2-oxopyrrol-3-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid?
The InChIKey is FGPPJSXYZWSOEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O5S/c1-12(18-9-15(10-26)27-23(18)29)16-4-3-5-17-20(22(24(30)31)28-21(16)17)13-6-7-14(19(25)8-13)11-34(2,32)33/h3-9,12,28H,10-11,26H2,1-2H3,(H,30,31).
What are the key properties of 7-[1-[5-(aminomethyl)-2-oxopyrrol-3-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid?
7-[1-[5-(aminomethyl)-2-oxopyrrol-3-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid has a molecular weight of 483.52 g/mol, XLogP of 3.19, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-[5-(aminomethyl)-2-oxopyrrol-3-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 171062474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).