4-[2-[1-benzhydryl-5-chloro-2-[2-(methanesulfonamido)ethyl]indol-3-yl]ethoxy]benzoic acid

C33H31ClN2O5S — CID 10129207

IUPAC4-[2-[1-benzhydryl-5-chloro-2-[2-(methanesulfonamido)ethyl]indol-3-yl]ethoxy]benzoic acid
SMILESCS(=O)(=O)NCCc1c(CCOc2ccc(C(=O)O)cc2)c2cc(Cl)ccc2n1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H31ClN2O5S/c1-42(39,40)35-20-18-31-28(19-21-41-27-15-12-25(13-16-27)33(37)38)29-22-26(34)14-17-30(29)36(31)32(23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-17,22,32,35H,18-21H2,1H3,(H,37,38)
InChIKeyJBAMZMQKJFPUMC-UHFFFAOYSA-N
MW603.14 g/mol
LogP6.34
Rot. Bonds12

About 4-[2-[1-benzhydryl-5-chloro-2-[2-(methanesulfonamido)ethyl]indol-3-yl]ethoxy]benzoic acid

4-[2-[1-benzhydryl-5-chloro-2-[2-(methanesulfonamido)ethyl]indol-3-yl]ethoxy]benzoic acid (PubChem CID 10129207) has the molecular formula C33H31ClN2O5S and a molecular weight of 603.14 g/mol. Its IUPAC name is 4-[2-[1-benzhydryl-5-chloro-2-[2-(methanesulfonamido)ethyl]indol-3-yl]ethoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-[1-benzhydryl-5-chloro-2-[2-(methanesulfonamido)ethyl]indol-3-yl]ethoxy]benzoic acid
PubChem CID10129207
Molecular FormulaC33H31ClN2O5S
Molecular Weight603.14 g/mol
Exact Mass602.16
IUPAC Name4-[2-[1-benzhydryl-5-chloro-2-[2-(methanesulfonamido)ethyl]indol-3-yl]ethoxy]benzoic acid
SMILESCS(=O)(=O)NCCc1c(CCOc2ccc(C(=O)O)cc2)c2cc(Cl)ccc2n1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H31ClN2O5S/c1-42(39,40)35-20-18-31-28(19-21-41-27-15-12-25(13-16-27)33(37)38)29-22-26(34)14-17-30(29)36(31)32(23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-17,22,32,35H,18-21H2,1H3,(H,37,38)
InChIKeyJBAMZMQKJFPUMC-UHFFFAOYSA-N
XLogP6.34
TPSA97.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.14
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-benzhydryl-5-chloro-2-[2-(methanesulfonamido)ethyl]indol-3-yl]ethoxy]benzoic acid?
The IUPAC name of 4-[2-[1-benzhydryl-5-chloro-2-[2-(methanesulfonamido)ethyl]indol-3-yl]ethoxy]benzoic acid (CID 10129207) is 4-[2-[1-benzhydryl-5-chloro-2-[2-(methanesulfonamido)ethyl]indol-3-yl]ethoxy]benzoic acid.
What is the SMILES notation for 4-[2-[1-benzhydryl-5-chloro-2-[2-(methanesulfonamido)ethyl]indol-3-yl]ethoxy]benzoic acid?
The canonical SMILES for 4-[2-[1-benzhydryl-5-chloro-2-[2-(methanesulfonamido)ethyl]indol-3-yl]ethoxy]benzoic acid is CS(=O)(=O)NCCc1c(CCOc2ccc(C(=O)O)cc2)c2cc(Cl)ccc2n1C(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-[2-[1-benzhydryl-5-chloro-2-[2-(methanesulfonamido)ethyl]indol-3-yl]ethoxy]benzoic acid?
The InChIKey is JBAMZMQKJFPUMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31ClN2O5S/c1-42(39,40)35-20-18-31-28(19-21-41-27-15-12-25(13-16-27)33(37)38)29-22-26(34)14-17-30(29)36(31)32(23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-17,22,32,35H,18-21H2,1H3,(H,37,38).
What are the key properties of 4-[2-[1-benzhydryl-5-chloro-2-[2-(methanesulfonamido)ethyl]indol-3-yl]ethoxy]benzoic acid?
4-[2-[1-benzhydryl-5-chloro-2-[2-(methanesulfonamido)ethyl]indol-3-yl]ethoxy]benzoic acid has a molecular weight of 603.14 g/mol, XLogP of 6.34, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-benzhydryl-5-chloro-2-[2-(methanesulfonamido)ethyl]indol-3-yl]ethoxy]benzoic acid is sourced from PubChem (CID 10129207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).