4-[1-(3H-benzimidazol-5-ylsulfonyl)-5-chloroindol-2-yl]butanoic acid

C19H16ClN3O4S — CID 68677705

IUPAC4-[1-(3H-benzimidazol-5-ylsulfonyl)-5-chloroindol-2-yl]butanoic acid
SMILESO=C(O)CCCc1cc2cc(Cl)ccc2n1S(=O)(=O)c1ccc2nc[nH]c2c1
InChIInChI=1S/C19H16ClN3O4S/c20-13-4-7-18-12(8-13)9-14(2-1-3-19(24)25)23(18)28(26,27)15-5-6-16-17(10-15)22-11-21-16/h4-11H,1-3H2,(H,21,22)(H,24,25)
InChIKeyCYHLTYJBLZQCBF-UHFFFAOYSA-N
MW417.87 g/mol
LogP3.82
Rot. Bonds6

About 4-[1-(3H-benzimidazol-5-ylsulfonyl)-5-chloroindol-2-yl]butanoic acid

4-[1-(3H-benzimidazol-5-ylsulfonyl)-5-chloroindol-2-yl]butanoic acid (PubChem CID 68677705) has the molecular formula C19H16ClN3O4S and a molecular weight of 417.87 g/mol. Its IUPAC name is 4-[1-(3H-benzimidazol-5-ylsulfonyl)-5-chloroindol-2-yl]butanoic acid.

Molecular Properties

Compound Name4-[1-(3H-benzimidazol-5-ylsulfonyl)-5-chloroindol-2-yl]butanoic acid
PubChem CID68677705
Molecular FormulaC19H16ClN3O4S
Molecular Weight417.87 g/mol
Exact Mass417.06
IUPAC Name4-[1-(3H-benzimidazol-5-ylsulfonyl)-5-chloroindol-2-yl]butanoic acid
SMILESO=C(O)CCCc1cc2cc(Cl)ccc2n1S(=O)(=O)c1ccc2nc[nH]c2c1
InChIInChI=1S/C19H16ClN3O4S/c20-13-4-7-18-12(8-13)9-14(2-1-3-19(24)25)23(18)28(26,27)15-5-6-16-17(10-15)22-11-21-16/h4-11H,1-3H2,(H,21,22)(H,24,25)
InChIKeyCYHLTYJBLZQCBF-UHFFFAOYSA-N
XLogP3.82
TPSA105.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.87
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(3H-benzimidazol-5-ylsulfonyl)-5-chloroindol-2-yl]butanoic acid?
The IUPAC name of 4-[1-(3H-benzimidazol-5-ylsulfonyl)-5-chloroindol-2-yl]butanoic acid (CID 68677705) is 4-[1-(3H-benzimidazol-5-ylsulfonyl)-5-chloroindol-2-yl]butanoic acid.
What is the SMILES notation for 4-[1-(3H-benzimidazol-5-ylsulfonyl)-5-chloroindol-2-yl]butanoic acid?
The canonical SMILES for 4-[1-(3H-benzimidazol-5-ylsulfonyl)-5-chloroindol-2-yl]butanoic acid is O=C(O)CCCc1cc2cc(Cl)ccc2n1S(=O)(=O)c1ccc2nc[nH]c2c1.
What is the InChIKey of 4-[1-(3H-benzimidazol-5-ylsulfonyl)-5-chloroindol-2-yl]butanoic acid?
The InChIKey is CYHLTYJBLZQCBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O4S/c20-13-4-7-18-12(8-13)9-14(2-1-3-19(24)25)23(18)28(26,27)15-5-6-16-17(10-15)22-11-21-16/h4-11H,1-3H2,(H,21,22)(H,24,25).
What are the key properties of 4-[1-(3H-benzimidazol-5-ylsulfonyl)-5-chloroindol-2-yl]butanoic acid?
4-[1-(3H-benzimidazol-5-ylsulfonyl)-5-chloroindol-2-yl]butanoic acid has a molecular weight of 417.87 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3H-benzimidazol-5-ylsulfonyl)-5-chloroindol-2-yl]butanoic acid is sourced from PubChem (CID 68677705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).