4-[3-[1-benzhydryl-2-[2-(benzylsulfonylamino)ethyl]-5-chloroindol-3-yl]propyl]benzoic acid

C40H37ClN2O4S — CID 10312554

IUPAC4-[3-[1-benzhydryl-2-[2-(benzylsulfonylamino)ethyl]-5-chloroindol-3-yl]propyl]benzoic acid
SMILESO=C(O)c1ccc(CCCc2c(CCNS(=O)(=O)Cc3ccccc3)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1
InChIInChI=1S/C40H37ClN2O4S/c41-34-23-24-37-36(27-34)35(18-10-13-29-19-21-33(22-20-29)40(44)45)38(25-26-42-48(46,47)28-30-11-4-1-5-12-30)43(37)39(31-14-6-2-7-15-31)32-16-8-3-9-17-32/h1-9,11-12,14-17,19-24,27,39,42H,10,13,18,25-26,28H2,(H,44,45)
InChIKeyDTPQHLSZUWRLRQ-UHFFFAOYSA-N
MW677.27 g/mol
LogP8.47
Rot. Bonds14

About 4-[3-[1-benzhydryl-2-[2-(benzylsulfonylamino)ethyl]-5-chloroindol-3-yl]propyl]benzoic acid

4-[3-[1-benzhydryl-2-[2-(benzylsulfonylamino)ethyl]-5-chloroindol-3-yl]propyl]benzoic acid (PubChem CID 10312554) has the molecular formula C40H37ClN2O4S and a molecular weight of 677.27 g/mol. Its IUPAC name is 4-[3-[1-benzhydryl-2-[2-(benzylsulfonylamino)ethyl]-5-chloroindol-3-yl]propyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[1-benzhydryl-2-[2-(benzylsulfonylamino)ethyl]-5-chloroindol-3-yl]propyl]benzoic acid
PubChem CID10312554
Molecular FormulaC40H37ClN2O4S
Molecular Weight677.27 g/mol
Exact Mass676.22
IUPAC Name4-[3-[1-benzhydryl-2-[2-(benzylsulfonylamino)ethyl]-5-chloroindol-3-yl]propyl]benzoic acid
SMILESO=C(O)c1ccc(CCCc2c(CCNS(=O)(=O)Cc3ccccc3)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1
InChIInChI=1S/C40H37ClN2O4S/c41-34-23-24-37-36(27-34)35(18-10-13-29-19-21-33(22-20-29)40(44)45)38(25-26-42-48(46,47)28-30-11-4-1-5-12-30)43(37)39(31-14-6-2-7-15-31)32-16-8-3-9-17-32/h1-9,11-12,14-17,19-24,27,39,42H,10,13,18,25-26,28H2,(H,44,45)
InChIKeyDTPQHLSZUWRLRQ-UHFFFAOYSA-N
XLogP8.47
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.27
LogP ≤ 58.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-benzhydryl-2-[2-(benzylsulfonylamino)ethyl]-5-chloroindol-3-yl]propyl]benzoic acid?
The IUPAC name of 4-[3-[1-benzhydryl-2-[2-(benzylsulfonylamino)ethyl]-5-chloroindol-3-yl]propyl]benzoic acid (CID 10312554) is 4-[3-[1-benzhydryl-2-[2-(benzylsulfonylamino)ethyl]-5-chloroindol-3-yl]propyl]benzoic acid.
What is the SMILES notation for 4-[3-[1-benzhydryl-2-[2-(benzylsulfonylamino)ethyl]-5-chloroindol-3-yl]propyl]benzoic acid?
The canonical SMILES for 4-[3-[1-benzhydryl-2-[2-(benzylsulfonylamino)ethyl]-5-chloroindol-3-yl]propyl]benzoic acid is O=C(O)c1ccc(CCCc2c(CCNS(=O)(=O)Cc3ccccc3)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1.
What is the InChIKey of 4-[3-[1-benzhydryl-2-[2-(benzylsulfonylamino)ethyl]-5-chloroindol-3-yl]propyl]benzoic acid?
The InChIKey is DTPQHLSZUWRLRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H37ClN2O4S/c41-34-23-24-37-36(27-34)35(18-10-13-29-19-21-33(22-20-29)40(44)45)38(25-26-42-48(46,47)28-30-11-4-1-5-12-30)43(37)39(31-14-6-2-7-15-31)32-16-8-3-9-17-32/h1-9,11-12,14-17,19-24,27,39,42H,10,13,18,25-26,28H2,(H,44,45).
What are the key properties of 4-[3-[1-benzhydryl-2-[2-(benzylsulfonylamino)ethyl]-5-chloroindol-3-yl]propyl]benzoic acid?
4-[3-[1-benzhydryl-2-[2-(benzylsulfonylamino)ethyl]-5-chloroindol-3-yl]propyl]benzoic acid has a molecular weight of 677.27 g/mol, XLogP of 8.47, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-benzhydryl-2-[2-(benzylsulfonylamino)ethyl]-5-chloroindol-3-yl]propyl]benzoic acid is sourced from PubChem (CID 10312554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).