6-[3-(5-chloroindol-1-yl)sulfonylprop-1-enyl]-1,3-benzoxazol-2-amine;2-methylbutanoic acid

C23H24ClN3O5S — CID 174546854

IUPAC6-[3-(5-chloroindol-1-yl)sulfonylprop-1-enyl]-1,3-benzoxazol-2-amine;2-methylbutanoic acid
SMILESCCC(C)C(=O)O.Nc1nc2ccc(C=CCS(=O)(=O)n3ccc4cc(Cl)ccc43)cc2o1
InChIInChI=1S/C18H14ClN3O3S.C5H10O2/c19-14-4-6-16-13(11-14)7-8-22(16)26(23,24)9-1-2-12-3-5-15-17(10-12)25-18(20)21-15;1-3-4(2)5(6)7/h1-8,10-11H,9H2,(H2,20,21);4H,3H2,1-2H3,(H,6,7)
InChIKeyBKCSEMAHMKUSPO-UHFFFAOYSA-N
MW489.98 g/mol
LogP5.03
Rot. Bonds6

About 6-[3-(5-chloroindol-1-yl)sulfonylprop-1-enyl]-1,3-benzoxazol-2-amine;2-methylbutanoic acid

6-[3-(5-chloroindol-1-yl)sulfonylprop-1-enyl]-1,3-benzoxazol-2-amine;2-methylbutanoic acid (PubChem CID 174546854) has the molecular formula C23H24ClN3O5S and a molecular weight of 489.98 g/mol. Its IUPAC name is 6-[3-(5-chloroindol-1-yl)sulfonylprop-1-enyl]-1,3-benzoxazol-2-amine;2-methylbutanoic acid.

Molecular Properties

Compound Name6-[3-(5-chloroindol-1-yl)sulfonylprop-1-enyl]-1,3-benzoxazol-2-amine;2-methylbutanoic acid
PubChem CID174546854
Molecular FormulaC23H24ClN3O5S
Molecular Weight489.98 g/mol
Exact Mass489.11
IUPAC Name6-[3-(5-chloroindol-1-yl)sulfonylprop-1-enyl]-1,3-benzoxazol-2-amine;2-methylbutanoic acid
SMILESCCC(C)C(=O)O.Nc1nc2ccc(C=CCS(=O)(=O)n3ccc4cc(Cl)ccc43)cc2o1
InChIInChI=1S/C18H14ClN3O3S.C5H10O2/c19-14-4-6-16-13(11-14)7-8-22(16)26(23,24)9-1-2-12-3-5-15-17(10-12)25-18(20)21-15;1-3-4(2)5(6)7/h1-8,10-11H,9H2,(H2,20,21);4H,3H2,1-2H3,(H,6,7)
InChIKeyBKCSEMAHMKUSPO-UHFFFAOYSA-N
XLogP5.03
TPSA128.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.98
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(5-chloroindol-1-yl)sulfonylprop-1-enyl]-1,3-benzoxazol-2-amine;2-methylbutanoic acid?
The IUPAC name of 6-[3-(5-chloroindol-1-yl)sulfonylprop-1-enyl]-1,3-benzoxazol-2-amine;2-methylbutanoic acid (CID 174546854) is 6-[3-(5-chloroindol-1-yl)sulfonylprop-1-enyl]-1,3-benzoxazol-2-amine;2-methylbutanoic acid.
What is the SMILES notation for 6-[3-(5-chloroindol-1-yl)sulfonylprop-1-enyl]-1,3-benzoxazol-2-amine;2-methylbutanoic acid?
The canonical SMILES for 6-[3-(5-chloroindol-1-yl)sulfonylprop-1-enyl]-1,3-benzoxazol-2-amine;2-methylbutanoic acid is CCC(C)C(=O)O.Nc1nc2ccc(C=CCS(=O)(=O)n3ccc4cc(Cl)ccc43)cc2o1.
What is the InChIKey of 6-[3-(5-chloroindol-1-yl)sulfonylprop-1-enyl]-1,3-benzoxazol-2-amine;2-methylbutanoic acid?
The InChIKey is BKCSEMAHMKUSPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O3S.C5H10O2/c19-14-4-6-16-13(11-14)7-8-22(16)26(23,24)9-1-2-12-3-5-15-17(10-12)25-18(20)21-15;1-3-4(2)5(6)7/h1-8,10-11H,9H2,(H2,20,21);4H,3H2,1-2H3,(H,6,7).
What are the key properties of 6-[3-(5-chloroindol-1-yl)sulfonylprop-1-enyl]-1,3-benzoxazol-2-amine;2-methylbutanoic acid?
6-[3-(5-chloroindol-1-yl)sulfonylprop-1-enyl]-1,3-benzoxazol-2-amine;2-methylbutanoic acid has a molecular weight of 489.98 g/mol, XLogP of 5.03, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(5-chloroindol-1-yl)sulfonylprop-1-enyl]-1,3-benzoxazol-2-amine;2-methylbutanoic acid is sourced from PubChem (CID 174546854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).