4-[[5-chloro-1-[(6-phenoxy-3-pyridinyl)sulfonyl]indol-2-yl]methyl]benzoic acid

C27H19ClN2O5S — CID 70662928

IUPAC4-[[5-chloro-1-[(6-phenoxy-3-pyridinyl)sulfonyl]indol-2-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cc2cc3cc(Cl)ccc3n2S(=O)(=O)c2ccc(Oc3ccccc3)nc2)cc1
InChIInChI=1S/C27H19ClN2O5S/c28-21-10-12-25-20(15-21)16-22(14-18-6-8-19(9-7-18)27(31)32)30(25)36(33,34)24-11-13-26(29-17-24)35-23-4-2-1-3-5-23/h1-13,15-17H,14H2,(H,31,32)
InChIKeyBERWDBNEYXXTSV-UHFFFAOYSA-N
MW518.98 g/mol
LogP6.01
Rot. Bonds7

About 4-[[5-chloro-1-[(6-phenoxy-3-pyridinyl)sulfonyl]indol-2-yl]methyl]benzoic acid

4-[[5-chloro-1-[(6-phenoxy-3-pyridinyl)sulfonyl]indol-2-yl]methyl]benzoic acid (PubChem CID 70662928) has the molecular formula C27H19ClN2O5S and a molecular weight of 518.98 g/mol. Its IUPAC name is 4-[[5-chloro-1-[(6-phenoxy-3-pyridinyl)sulfonyl]indol-2-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[5-chloro-1-[(6-phenoxy-3-pyridinyl)sulfonyl]indol-2-yl]methyl]benzoic acid
PubChem CID70662928
Molecular FormulaC27H19ClN2O5S
Molecular Weight518.98 g/mol
Exact Mass518.07
IUPAC Name4-[[5-chloro-1-[(6-phenoxy-3-pyridinyl)sulfonyl]indol-2-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cc2cc3cc(Cl)ccc3n2S(=O)(=O)c2ccc(Oc3ccccc3)nc2)cc1
InChIInChI=1S/C27H19ClN2O5S/c28-21-10-12-25-20(15-21)16-22(14-18-6-8-19(9-7-18)27(31)32)30(25)36(33,34)24-11-13-26(29-17-24)35-23-4-2-1-3-5-23/h1-13,15-17H,14H2,(H,31,32)
InChIKeyBERWDBNEYXXTSV-UHFFFAOYSA-N
XLogP6.01
TPSA98.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.98
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-1-[(6-phenoxy-3-pyridinyl)sulfonyl]indol-2-yl]methyl]benzoic acid?
The IUPAC name of 4-[[5-chloro-1-[(6-phenoxy-3-pyridinyl)sulfonyl]indol-2-yl]methyl]benzoic acid (CID 70662928) is 4-[[5-chloro-1-[(6-phenoxy-3-pyridinyl)sulfonyl]indol-2-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[5-chloro-1-[(6-phenoxy-3-pyridinyl)sulfonyl]indol-2-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[5-chloro-1-[(6-phenoxy-3-pyridinyl)sulfonyl]indol-2-yl]methyl]benzoic acid is O=C(O)c1ccc(Cc2cc3cc(Cl)ccc3n2S(=O)(=O)c2ccc(Oc3ccccc3)nc2)cc1.
What is the InChIKey of 4-[[5-chloro-1-[(6-phenoxy-3-pyridinyl)sulfonyl]indol-2-yl]methyl]benzoic acid?
The InChIKey is BERWDBNEYXXTSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClN2O5S/c28-21-10-12-25-20(15-21)16-22(14-18-6-8-19(9-7-18)27(31)32)30(25)36(33,34)24-11-13-26(29-17-24)35-23-4-2-1-3-5-23/h1-13,15-17H,14H2,(H,31,32).
What are the key properties of 4-[[5-chloro-1-[(6-phenoxy-3-pyridinyl)sulfonyl]indol-2-yl]methyl]benzoic acid?
4-[[5-chloro-1-[(6-phenoxy-3-pyridinyl)sulfonyl]indol-2-yl]methyl]benzoic acid has a molecular weight of 518.98 g/mol, XLogP of 6.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-chloro-1-[(6-phenoxy-3-pyridinyl)sulfonyl]indol-2-yl]methyl]benzoic acid is sourced from PubChem (CID 70662928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).