4-[1-(benzenesulfonyl)-5-bromoindol-3-yl]-2-(methoxycarbonylamino)-4-oxobutanoic acid

C20H17BrN2O7S — CID 100930318

IUPAC4-[1-(benzenesulfonyl)-5-bromoindol-3-yl]-2-(methoxycarbonylamino)-4-oxobutanoic acid
SMILESCOC(=O)NC(CC(=O)c1cn(S(=O)(=O)c2ccccc2)c2ccc(Br)cc12)C(=O)O
InChIInChI=1S/C20H17BrN2O7S/c1-30-20(27)22-16(19(25)26)10-18(24)15-11-23(17-8-7-12(21)9-14(15)17)31(28,29)13-5-3-2-4-6-13/h2-9,11,16H,10H2,1H3,(H,22,27)(H,25,26)
InChIKeyAXWRMFGAVLJYJI-UHFFFAOYSA-N
MW509.33 g/mol
LogP3.02
Rot. Bonds7

About 4-[1-(benzenesulfonyl)-5-bromoindol-3-yl]-2-(methoxycarbonylamino)-4-oxobutanoic acid

4-[1-(benzenesulfonyl)-5-bromoindol-3-yl]-2-(methoxycarbonylamino)-4-oxobutanoic acid (PubChem CID 100930318) has the molecular formula C20H17BrN2O7S and a molecular weight of 509.33 g/mol. Its IUPAC name is 4-[1-(benzenesulfonyl)-5-bromoindol-3-yl]-2-(methoxycarbonylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[1-(benzenesulfonyl)-5-bromoindol-3-yl]-2-(methoxycarbonylamino)-4-oxobutanoic acid
PubChem CID100930318
Molecular FormulaC20H17BrN2O7S
Molecular Weight509.33 g/mol
Exact Mass507.99
IUPAC Name4-[1-(benzenesulfonyl)-5-bromoindol-3-yl]-2-(methoxycarbonylamino)-4-oxobutanoic acid
SMILESCOC(=O)NC(CC(=O)c1cn(S(=O)(=O)c2ccccc2)c2ccc(Br)cc12)C(=O)O
InChIInChI=1S/C20H17BrN2O7S/c1-30-20(27)22-16(19(25)26)10-18(24)15-11-23(17-8-7-12(21)9-14(15)17)31(28,29)13-5-3-2-4-6-13/h2-9,11,16H,10H2,1H3,(H,22,27)(H,25,26)
InChIKeyAXWRMFGAVLJYJI-UHFFFAOYSA-N
XLogP3.02
TPSA131.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.33
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(benzenesulfonyl)-5-bromoindol-3-yl]-2-(methoxycarbonylamino)-4-oxobutanoic acid?
The IUPAC name of 4-[1-(benzenesulfonyl)-5-bromoindol-3-yl]-2-(methoxycarbonylamino)-4-oxobutanoic acid (CID 100930318) is 4-[1-(benzenesulfonyl)-5-bromoindol-3-yl]-2-(methoxycarbonylamino)-4-oxobutanoic acid.
What is the SMILES notation for 4-[1-(benzenesulfonyl)-5-bromoindol-3-yl]-2-(methoxycarbonylamino)-4-oxobutanoic acid?
The canonical SMILES for 4-[1-(benzenesulfonyl)-5-bromoindol-3-yl]-2-(methoxycarbonylamino)-4-oxobutanoic acid is COC(=O)NC(CC(=O)c1cn(S(=O)(=O)c2ccccc2)c2ccc(Br)cc12)C(=O)O.
What is the InChIKey of 4-[1-(benzenesulfonyl)-5-bromoindol-3-yl]-2-(methoxycarbonylamino)-4-oxobutanoic acid?
The InChIKey is AXWRMFGAVLJYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN2O7S/c1-30-20(27)22-16(19(25)26)10-18(24)15-11-23(17-8-7-12(21)9-14(15)17)31(28,29)13-5-3-2-4-6-13/h2-9,11,16H,10H2,1H3,(H,22,27)(H,25,26).
What are the key properties of 4-[1-(benzenesulfonyl)-5-bromoindol-3-yl]-2-(methoxycarbonylamino)-4-oxobutanoic acid?
4-[1-(benzenesulfonyl)-5-bromoindol-3-yl]-2-(methoxycarbonylamino)-4-oxobutanoic acid has a molecular weight of 509.33 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(benzenesulfonyl)-5-bromoindol-3-yl]-2-(methoxycarbonylamino)-4-oxobutanoic acid is sourced from PubChem (CID 100930318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).