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

C23H24FN7O4S — CID 171666105

IUPAC7-[(1S)-1-[4-[(diaminomethylideneamino)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(CN=C(N)N)nn1
InChIInChI=1S/C23H24FN7O4S/c1-12(31-10-15(29-30-31)9-27-23(25)26)16-4-3-5-17-19(21(22(32)33)28-20(16)17)13-6-7-14(18(24)8-13)11-36(2,34)35/h3-8,10,12,28H,9,11H2,1-2H3,(H,32,33)(H4,25,26,27)/t12-/m0/s1
InChIKeyCJYFTDZSIPERAZ-LBPRGKRZSA-N
MW513.56 g/mol
LogP2.19
Rot. Bonds8

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

7-[(1S)-1-[4-[(diaminomethylideneamino)methyl]triazol-1-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid (PubChem CID 171666105) has the molecular formula C23H24FN7O4S and a molecular weight of 513.56 g/mol. Its IUPAC name is 7-[(1S)-1-[4-[(diaminomethylideneamino)methyl]triazol-1-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name7-[(1S)-1-[4-[(diaminomethylideneamino)methyl]triazol-1-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid
PubChem CID171666105
Molecular FormulaC23H24FN7O4S
Molecular Weight513.56 g/mol
Exact Mass513.16
IUPAC Name7-[(1S)-1-[4-[(diaminomethylideneamino)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(CN=C(N)N)nn1
InChIInChI=1S/C23H24FN7O4S/c1-12(31-10-15(29-30-31)9-27-23(25)26)16-4-3-5-17-19(21(22(32)33)28-20(16)17)13-6-7-14(18(24)8-13)11-36(2,34)35/h3-8,10,12,28H,9,11H2,1-2H3,(H,32,33)(H4,25,26,27)/t12-/m0/s1
InChIKeyCJYFTDZSIPERAZ-LBPRGKRZSA-N
XLogP2.19
TPSA182.34 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.56
LogP ≤ 52.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(1S)-1-[4-[(diaminomethylideneamino)methyl]triazol-1-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 7-[(1S)-1-[4-[(diaminomethylideneamino)methyl]triazol-1-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid (CID 171666105) is 7-[(1S)-1-[4-[(diaminomethylideneamino)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-[(diaminomethylideneamino)methyl]triazol-1-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 7-[(1S)-1-[4-[(diaminomethylideneamino)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(CN=C(N)N)nn1.
What is the InChIKey of 7-[(1S)-1-[4-[(diaminomethylideneamino)methyl]triazol-1-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid?
The InChIKey is CJYFTDZSIPERAZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C23H24FN7O4S/c1-12(31-10-15(29-30-31)9-27-23(25)26)16-4-3-5-17-19(21(22(32)33)28-20(16)17)13-6-7-14(18(24)8-13)11-36(2,34)35/h3-8,10,12,28H,9,11H2,1-2H3,(H,32,33)(H4,25,26,27)/t12-/m0/s1.
What are the key properties of 7-[(1S)-1-[4-[(diaminomethylideneamino)methyl]triazol-1-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid?
7-[(1S)-1-[4-[(diaminomethylideneamino)methyl]triazol-1-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid has a molecular weight of 513.56 g/mol, XLogP of 2.19, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S)-1-[4-[(diaminomethylideneamino)methyl]triazol-1-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 171666105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).