7-[(1S)-1-[5-[(diaminomethylideneamino)methyl]-2-oxo-1,3-oxazol-3-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid

C24H24FN5O6S — CID 166140124

IUPAC7-[(1S)-1-[5-[(diaminomethylideneamino)methyl]-2-oxo-1,3-oxazol-3-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)oc1=O
InChIInChI=1S/C24H24FN5O6S/c1-12(30-10-15(36-24(30)33)9-28-23(26)27)16-4-3-5-17-19(21(22(31)32)29-20(16)17)13-6-7-14(18(25)8-13)11-37(2,34)35/h3-8,10,12,29H,9,11H2,1-2H3,(H,31,32)(H4,26,27,28)/t12-/m0/s1
InChIKeyJNFPUFJYPBPNAI-LBPRGKRZSA-N
MW529.55 g/mol
LogP2.35
Rot. Bonds8

About 7-[(1S)-1-[5-[(diaminomethylideneamino)methyl]-2-oxo-1,3-oxazol-3-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid

7-[(1S)-1-[5-[(diaminomethylideneamino)methyl]-2-oxo-1,3-oxazol-3-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid (PubChem CID 166140124) has the molecular formula C24H24FN5O6S and a molecular weight of 529.55 g/mol. Its IUPAC name is 7-[(1S)-1-[5-[(diaminomethylideneamino)methyl]-2-oxo-1,3-oxazol-3-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name7-[(1S)-1-[5-[(diaminomethylideneamino)methyl]-2-oxo-1,3-oxazol-3-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid
PubChem CID166140124
Molecular FormulaC24H24FN5O6S
Molecular Weight529.55 g/mol
Exact Mass529.14
IUPAC Name7-[(1S)-1-[5-[(diaminomethylideneamino)methyl]-2-oxo-1,3-oxazol-3-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)oc1=O
InChIInChI=1S/C24H24FN5O6S/c1-12(30-10-15(36-24(30)33)9-28-23(26)27)16-4-3-5-17-19(21(22(31)32)29-20(16)17)13-6-7-14(18(25)8-13)11-37(2,34)35/h3-8,10,12,29H,9,11H2,1-2H3,(H,31,32)(H4,26,27,28)/t12-/m0/s1
InChIKeyJNFPUFJYPBPNAI-LBPRGKRZSA-N
XLogP2.35
TPSA186.77 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.55
LogP ≤ 52.35
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-[5-[(diaminomethylideneamino)methyl]-2-oxo-1,3-oxazol-3-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 7-[(1S)-1-[5-[(diaminomethylideneamino)methyl]-2-oxo-1,3-oxazol-3-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid (CID 166140124) is 7-[(1S)-1-[5-[(diaminomethylideneamino)methyl]-2-oxo-1,3-oxazol-3-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 7-[(1S)-1-[5-[(diaminomethylideneamino)methyl]-2-oxo-1,3-oxazol-3-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 7-[(1S)-1-[5-[(diaminomethylideneamino)methyl]-2-oxo-1,3-oxazol-3-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)oc1=O.
What is the InChIKey of 7-[(1S)-1-[5-[(diaminomethylideneamino)methyl]-2-oxo-1,3-oxazol-3-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid?
The InChIKey is JNFPUFJYPBPNAI-LBPRGKRZSA-N. The full InChI is InChI=1S/C24H24FN5O6S/c1-12(30-10-15(36-24(30)33)9-28-23(26)27)16-4-3-5-17-19(21(22(31)32)29-20(16)17)13-6-7-14(18(25)8-13)11-37(2,34)35/h3-8,10,12,29H,9,11H2,1-2H3,(H,31,32)(H4,26,27,28)/t12-/m0/s1.
What are the key properties of 7-[(1S)-1-[5-[(diaminomethylideneamino)methyl]-2-oxo-1,3-oxazol-3-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid?
7-[(1S)-1-[5-[(diaminomethylideneamino)methyl]-2-oxo-1,3-oxazol-3-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid has a molecular weight of 529.55 g/mol, XLogP of 2.35, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S)-1-[5-[(diaminomethylideneamino)methyl]-2-oxo-1,3-oxazol-3-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 166140124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).