4-[3-[1-benzhydryl-5-chloro-2-[2-(2-morpholin-4-ylethylsulfonylamino)ethyl]indol-3-yl]propyl]benzoic acid

C39H42ClN3O5S — CID 10290293

IUPAC4-[3-[1-benzhydryl-5-chloro-2-[2-(2-morpholin-4-ylethylsulfonylamino)ethyl]indol-3-yl]propyl]benzoic acid
SMILESO=C(O)c1ccc(CCCc2c(CCNS(=O)(=O)CCN3CCOCC3)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1
InChIInChI=1S/C39H42ClN3O5S/c40-33-18-19-36-35(28-33)34(13-7-8-29-14-16-32(17-15-29)39(44)45)37(20-21-41-49(46,47)27-24-42-22-25-48-26-23-42)43(36)38(30-9-3-1-4-10-30)31-11-5-2-6-12-31/h1-6,9-12,14-19,28,38,41H,7-8,13,20-27H2,(H,44,45)
InChIKeyNHUAVSQSHISCGF-UHFFFAOYSA-N
MW700.30 g/mol
LogP6.60
Rot. Bonds15

About 4-[3-[1-benzhydryl-5-chloro-2-[2-(2-morpholin-4-ylethylsulfonylamino)ethyl]indol-3-yl]propyl]benzoic acid

4-[3-[1-benzhydryl-5-chloro-2-[2-(2-morpholin-4-ylethylsulfonylamino)ethyl]indol-3-yl]propyl]benzoic acid (PubChem CID 10290293) has the molecular formula C39H42ClN3O5S and a molecular weight of 700.30 g/mol. Its IUPAC name is 4-[3-[1-benzhydryl-5-chloro-2-[2-(2-morpholin-4-ylethylsulfonylamino)ethyl]indol-3-yl]propyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[1-benzhydryl-5-chloro-2-[2-(2-morpholin-4-ylethylsulfonylamino)ethyl]indol-3-yl]propyl]benzoic acid
PubChem CID10290293
Molecular FormulaC39H42ClN3O5S
Molecular Weight700.30 g/mol
Exact Mass699.25
IUPAC Name4-[3-[1-benzhydryl-5-chloro-2-[2-(2-morpholin-4-ylethylsulfonylamino)ethyl]indol-3-yl]propyl]benzoic acid
SMILESO=C(O)c1ccc(CCCc2c(CCNS(=O)(=O)CCN3CCOCC3)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1
InChIInChI=1S/C39H42ClN3O5S/c40-33-18-19-36-35(28-33)34(13-7-8-29-14-16-32(17-15-29)39(44)45)37(20-21-41-49(46,47)27-24-42-22-25-48-26-23-42)43(36)38(30-9-3-1-4-10-30)31-11-5-2-6-12-31/h1-6,9-12,14-19,28,38,41H,7-8,13,20-27H2,(H,44,45)
InChIKeyNHUAVSQSHISCGF-UHFFFAOYSA-N
XLogP6.60
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.30
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-benzhydryl-5-chloro-2-[2-(2-morpholin-4-ylethylsulfonylamino)ethyl]indol-3-yl]propyl]benzoic acid?
The IUPAC name of 4-[3-[1-benzhydryl-5-chloro-2-[2-(2-morpholin-4-ylethylsulfonylamino)ethyl]indol-3-yl]propyl]benzoic acid (CID 10290293) is 4-[3-[1-benzhydryl-5-chloro-2-[2-(2-morpholin-4-ylethylsulfonylamino)ethyl]indol-3-yl]propyl]benzoic acid.
What is the SMILES notation for 4-[3-[1-benzhydryl-5-chloro-2-[2-(2-morpholin-4-ylethylsulfonylamino)ethyl]indol-3-yl]propyl]benzoic acid?
The canonical SMILES for 4-[3-[1-benzhydryl-5-chloro-2-[2-(2-morpholin-4-ylethylsulfonylamino)ethyl]indol-3-yl]propyl]benzoic acid is O=C(O)c1ccc(CCCc2c(CCNS(=O)(=O)CCN3CCOCC3)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1.
What is the InChIKey of 4-[3-[1-benzhydryl-5-chloro-2-[2-(2-morpholin-4-ylethylsulfonylamino)ethyl]indol-3-yl]propyl]benzoic acid?
The InChIKey is NHUAVSQSHISCGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42ClN3O5S/c40-33-18-19-36-35(28-33)34(13-7-8-29-14-16-32(17-15-29)39(44)45)37(20-21-41-49(46,47)27-24-42-22-25-48-26-23-42)43(36)38(30-9-3-1-4-10-30)31-11-5-2-6-12-31/h1-6,9-12,14-19,28,38,41H,7-8,13,20-27H2,(H,44,45).
What are the key properties of 4-[3-[1-benzhydryl-5-chloro-2-[2-(2-morpholin-4-ylethylsulfonylamino)ethyl]indol-3-yl]propyl]benzoic acid?
4-[3-[1-benzhydryl-5-chloro-2-[2-(2-morpholin-4-ylethylsulfonylamino)ethyl]indol-3-yl]propyl]benzoic acid has a molecular weight of 700.30 g/mol, XLogP of 6.60, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-benzhydryl-5-chloro-2-[2-(2-morpholin-4-ylethylsulfonylamino)ethyl]indol-3-yl]propyl]benzoic acid is sourced from PubChem (CID 10290293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).