7-[(1S)-1-[4-[(2-aminoethylsulfonylamino)methyl]triazol-1-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid

C24H27FN6O6S2 — CID 171666099

IUPAC7-[(1S)-1-[4-[(2-aminoethylsulfonylamino)methyl]triazol-1-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid
SMILESC[C@@H](c1cccc2c(-c3ccc(CS(C)(=O)=O)c(F)c3)c(C(=O)O)[nH]c12)n1cc(CNS(=O)(=O)CCN)nn1
InChIInChI=1S/C24H27FN6O6S2/c1-14(31-12-17(29-30-31)11-27-39(36,37)9-8-26)18-4-3-5-19-21(23(24(32)33)28-22(18)19)15-6-7-16(20(25)10-15)13-38(2,34)35/h3-7,10,12,14,27-28H,8-9,11,13,26H2,1-2H3,(H,32,33)/t14-/m0/s1
InChIKeyJPBKRKYANVCYER-AWEZNQCLSA-N
MW578.65 g/mol
LogP1.80
Rot. Bonds11

About 7-[(1S)-1-[4-[(2-aminoethylsulfonylamino)methyl]triazol-1-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid

7-[(1S)-1-[4-[(2-aminoethylsulfonylamino)methyl]triazol-1-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid (PubChem CID 171666099) has the molecular formula C24H27FN6O6S2 and a molecular weight of 578.65 g/mol. Its IUPAC name is 7-[(1S)-1-[4-[(2-aminoethylsulfonylamino)methyl]triazol-1-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name7-[(1S)-1-[4-[(2-aminoethylsulfonylamino)methyl]triazol-1-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid
PubChem CID171666099
Molecular FormulaC24H27FN6O6S2
Molecular Weight578.65 g/mol
Exact Mass578.14
IUPAC Name7-[(1S)-1-[4-[(2-aminoethylsulfonylamino)methyl]triazol-1-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid
SMILESC[C@@H](c1cccc2c(-c3ccc(CS(C)(=O)=O)c(F)c3)c(C(=O)O)[nH]c12)n1cc(CNS(=O)(=O)CCN)nn1
InChIInChI=1S/C24H27FN6O6S2/c1-14(31-12-17(29-30-31)11-27-39(36,37)9-8-26)18-4-3-5-19-21(23(24(32)33)28-22(18)19)15-6-7-16(20(25)10-15)13-38(2,34)35/h3-7,10,12,14,27-28H,8-9,11,13,26H2,1-2H3,(H,32,33)/t14-/m0/s1
InChIKeyJPBKRKYANVCYER-AWEZNQCLSA-N
XLogP1.80
TPSA190.13 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.65
LogP ≤ 51.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-[(1S)-1-[4-[(2-aminoethylsulfonylamino)methyl]triazol-1-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 7-[(1S)-1-[4-[(2-aminoethylsulfonylamino)methyl]triazol-1-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid (CID 171666099) is 7-[(1S)-1-[4-[(2-aminoethylsulfonylamino)methyl]triazol-1-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 7-[(1S)-1-[4-[(2-aminoethylsulfonylamino)methyl]triazol-1-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 7-[(1S)-1-[4-[(2-aminoethylsulfonylamino)methyl]triazol-1-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid is C[C@@H](c1cccc2c(-c3ccc(CS(C)(=O)=O)c(F)c3)c(C(=O)O)[nH]c12)n1cc(CNS(=O)(=O)CCN)nn1.
What is the InChIKey of 7-[(1S)-1-[4-[(2-aminoethylsulfonylamino)methyl]triazol-1-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid?
The InChIKey is JPBKRKYANVCYER-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H27FN6O6S2/c1-14(31-12-17(29-30-31)11-27-39(36,37)9-8-26)18-4-3-5-19-21(23(24(32)33)28-22(18)19)15-6-7-16(20(25)10-15)13-38(2,34)35/h3-7,10,12,14,27-28H,8-9,11,13,26H2,1-2H3,(H,32,33)/t14-/m0/s1.
What are the key properties of 7-[(1S)-1-[4-[(2-aminoethylsulfonylamino)methyl]triazol-1-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid?
7-[(1S)-1-[4-[(2-aminoethylsulfonylamino)methyl]triazol-1-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid has a molecular weight of 578.65 g/mol, XLogP of 1.80, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S)-1-[4-[(2-aminoethylsulfonylamino)methyl]triazol-1-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 171666099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).