ethyl 7-[(1S)-1-(tert-butylsulfinylamino)ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylate

C25H31FN2O5S2 — CID 166140348

IUPACethyl 7-[(1S)-1-(tert-butylsulfinylamino)ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2c([C@H](C)NS(=O)C(C)(C)C)cccc2c1-c1ccc(CS(C)(=O)=O)c(F)c1
InChIInChI=1S/C25H31FN2O5S2/c1-7-33-24(29)23-21(16-11-12-17(20(26)13-16)14-35(6,31)32)19-10-8-9-18(22(19)27-23)15(2)28-34(30)25(3,4)5/h8-13,15,27-28H,7,14H2,1-6H3/t15-,34?/m0/s1
InChIKeyNRCYCBJCAWQYQK-SBAZPDKLSA-N
MW522.66 g/mol
LogP4.81
Rot. Bonds8

About ethyl 7-[(1S)-1-(tert-butylsulfinylamino)ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylate

ethyl 7-[(1S)-1-(tert-butylsulfinylamino)ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylate (PubChem CID 166140348) has the molecular formula C25H31FN2O5S2 and a molecular weight of 522.66 g/mol. Its IUPAC name is ethyl 7-[(1S)-1-(tert-butylsulfinylamino)ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-[(1S)-1-(tert-butylsulfinylamino)ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylate
PubChem CID166140348
Molecular FormulaC25H31FN2O5S2
Molecular Weight522.66 g/mol
Exact Mass522.17
IUPAC Nameethyl 7-[(1S)-1-(tert-butylsulfinylamino)ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2c([C@H](C)NS(=O)C(C)(C)C)cccc2c1-c1ccc(CS(C)(=O)=O)c(F)c1
InChIInChI=1S/C25H31FN2O5S2/c1-7-33-24(29)23-21(16-11-12-17(20(26)13-16)14-35(6,31)32)19-10-8-9-18(22(19)27-23)15(2)28-34(30)25(3,4)5/h8-13,15,27-28H,7,14H2,1-6H3/t15-,34?/m0/s1
InChIKeyNRCYCBJCAWQYQK-SBAZPDKLSA-N
XLogP4.81
TPSA105.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.66
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 7-[(1S)-1-(tert-butylsulfinylamino)ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylate with MolForge

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Related Compounds

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
fluoro 7-[1-(5,6-dimethoxy-1,3-dioxoisoindol-2-yl)ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylate
CID 166140342
7-[1-[[4-(aminomethyl)phenyl]carbamoylamino]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid;hydrochloride
CID 175803444
7-[1-[5-(aminomethyl)-2-oxopyrrol-3-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid
CID 171062474
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
3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-7-[1-[5-(hydroxymethyl)-2-oxopyrrol-3-yl]ethyl]-1H-indole-2-carboxylic acid
CID 171062490
ethyl 3-[4-(dimethylsulfamoyl)phenyl]-7-propan-2-yl-1H-indole-2-carboxylate
CID 129187457
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
7-(1-acetamidoethyl)-3-[3-fluoro-4-(methylsulfanylmethyl)phenyl]-1H-indole-2-carboxylic acid
CID 166140216
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-[1-[5-[(3-aminoazetidin-1-yl)methyl]-2-oxo-1,3-oxazol-3-yl]ethyl]-3-[3-fluoro-4-(methanesulfonamido)phenyl]-1H-indole-2-carboxylic acid
CID 174228384
N-[1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]-2-methylpropane-2-sulfinamide
CID 162452444

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[(1S)-1-(tert-butylsulfinylamino)ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 7-[(1S)-1-(tert-butylsulfinylamino)ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylate (CID 166140348) is ethyl 7-[(1S)-1-(tert-butylsulfinylamino)ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 7-[(1S)-1-(tert-butylsulfinylamino)ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 7-[(1S)-1-(tert-butylsulfinylamino)ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2c([C@H](C)NS(=O)C(C)(C)C)cccc2c1-c1ccc(CS(C)(=O)=O)c(F)c1.
What is the InChIKey of ethyl 7-[(1S)-1-(tert-butylsulfinylamino)ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylate?
The InChIKey is NRCYCBJCAWQYQK-SBAZPDKLSA-N. The full InChI is InChI=1S/C25H31FN2O5S2/c1-7-33-24(29)23-21(16-11-12-17(20(26)13-16)14-35(6,31)32)19-10-8-9-18(22(19)27-23)15(2)28-34(30)25(3,4)5/h8-13,15,27-28H,7,14H2,1-6H3/t15-,34?/m0/s1.
What are the key properties of ethyl 7-[(1S)-1-(tert-butylsulfinylamino)ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylate?
ethyl 7-[(1S)-1-(tert-butylsulfinylamino)ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylate has a molecular weight of 522.66 g/mol, XLogP of 4.81, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[(1S)-1-(tert-butylsulfinylamino)ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylate is sourced from PubChem (CID 166140348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).