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

C38H40ClN3O6S — CID 10175665

IUPAC4-[2-[1-benzhydryl-5-chloro-2-[2-(2-morpholin-4-ylethylsulfonylamino)ethyl]indol-3-yl]ethoxy]benzoic acid
SMILESO=C(O)c1ccc(OCCc2c(CCNS(=O)(=O)CCN3CCOCC3)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1
InChIInChI=1S/C38H40ClN3O6S/c39-31-13-16-35-34(27-31)33(18-23-48-32-14-11-30(12-15-32)38(43)44)36(17-19-40-49(45,46)26-22-41-20-24-47-25-21-41)42(35)37(28-7-3-1-4-8-28)29-9-5-2-6-10-29/h1-16,27,37,40H,17-26H2,(H,43,44)
InChIKeyCWBKTCRDCDPEFM-UHFFFAOYSA-N
MW702.27 g/mol
LogP6.05
Rot. Bonds15

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

4-[2-[1-benzhydryl-5-chloro-2-[2-(2-morpholin-4-ylethylsulfonylamino)ethyl]indol-3-yl]ethoxy]benzoic acid (PubChem CID 10175665) has the molecular formula C38H40ClN3O6S and a molecular weight of 702.27 g/mol. Its IUPAC name is 4-[2-[1-benzhydryl-5-chloro-2-[2-(2-morpholin-4-ylethylsulfonylamino)ethyl]indol-3-yl]ethoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-[1-benzhydryl-5-chloro-2-[2-(2-morpholin-4-ylethylsulfonylamino)ethyl]indol-3-yl]ethoxy]benzoic acid
PubChem CID10175665
Molecular FormulaC38H40ClN3O6S
Molecular Weight702.27 g/mol
Exact Mass701.23
IUPAC Name4-[2-[1-benzhydryl-5-chloro-2-[2-(2-morpholin-4-ylethylsulfonylamino)ethyl]indol-3-yl]ethoxy]benzoic acid
SMILESO=C(O)c1ccc(OCCc2c(CCNS(=O)(=O)CCN3CCOCC3)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1
InChIInChI=1S/C38H40ClN3O6S/c39-31-13-16-35-34(27-31)33(18-23-48-32-14-11-30(12-15-32)38(43)44)36(17-19-40-49(45,46)26-22-41-20-24-47-25-21-41)42(35)37(28-7-3-1-4-8-28)29-9-5-2-6-10-29/h1-16,27,37,40H,17-26H2,(H,43,44)
InChIKeyCWBKTCRDCDPEFM-UHFFFAOYSA-N
XLogP6.05
TPSA110.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.27
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-benzhydryl-5-chloro-2-[2-(2-morpholin-4-ylethylsulfonylamino)ethyl]indol-3-yl]ethoxy]benzoic acid?
The IUPAC name of 4-[2-[1-benzhydryl-5-chloro-2-[2-(2-morpholin-4-ylethylsulfonylamino)ethyl]indol-3-yl]ethoxy]benzoic acid (CID 10175665) is 4-[2-[1-benzhydryl-5-chloro-2-[2-(2-morpholin-4-ylethylsulfonylamino)ethyl]indol-3-yl]ethoxy]benzoic acid.
What is the SMILES notation for 4-[2-[1-benzhydryl-5-chloro-2-[2-(2-morpholin-4-ylethylsulfonylamino)ethyl]indol-3-yl]ethoxy]benzoic acid?
The canonical SMILES for 4-[2-[1-benzhydryl-5-chloro-2-[2-(2-morpholin-4-ylethylsulfonylamino)ethyl]indol-3-yl]ethoxy]benzoic acid is O=C(O)c1ccc(OCCc2c(CCNS(=O)(=O)CCN3CCOCC3)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1.
What is the InChIKey of 4-[2-[1-benzhydryl-5-chloro-2-[2-(2-morpholin-4-ylethylsulfonylamino)ethyl]indol-3-yl]ethoxy]benzoic acid?
The InChIKey is CWBKTCRDCDPEFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40ClN3O6S/c39-31-13-16-35-34(27-31)33(18-23-48-32-14-11-30(12-15-32)38(43)44)36(17-19-40-49(45,46)26-22-41-20-24-47-25-21-41)42(35)37(28-7-3-1-4-8-28)29-9-5-2-6-10-29/h1-16,27,37,40H,17-26H2,(H,43,44).
What are the key properties of 4-[2-[1-benzhydryl-5-chloro-2-[2-(2-morpholin-4-ylethylsulfonylamino)ethyl]indol-3-yl]ethoxy]benzoic acid?
4-[2-[1-benzhydryl-5-chloro-2-[2-(2-morpholin-4-ylethylsulfonylamino)ethyl]indol-3-yl]ethoxy]benzoic acid has a molecular weight of 702.27 g/mol, XLogP of 6.05, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-benzhydryl-5-chloro-2-[2-(2-morpholin-4-ylethylsulfonylamino)ethyl]indol-3-yl]ethoxy]benzoic acid is sourced from PubChem (CID 10175665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).