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

C37H37ClN4O5S2 — CID 10129524

IUPAC4-[2-[1-benzhydryl-5-chloro-2-[2-[2-(2-sulfanylideneimidazolidin-1-yl)ethylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid
SMILESO=C(O)c1ccc(OCCc2c(CCNS(=O)(=O)CCN3CCNC3=S)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1
InChIInChI=1S/C37H37ClN4O5S2/c38-29-13-16-33-32(25-29)31(18-23-47-30-14-11-28(12-15-30)36(43)44)34(17-19-40-49(45,46)24-22-41-21-20-39-37(41)48)42(33)35(26-7-3-1-4-8-26)27-9-5-2-6-10-27/h1-16,25,35,40H,17-24H2,(H,39,48)(H,43,44)
InChIKeyHXJHDYQDGNPNOG-UHFFFAOYSA-N
MW717.31 g/mol
LogP5.90
Rot. Bonds15

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

4-[2-[1-benzhydryl-5-chloro-2-[2-[2-(2-sulfanylideneimidazolidin-1-yl)ethylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid (PubChem CID 10129524) has the molecular formula C37H37ClN4O5S2 and a molecular weight of 717.31 g/mol. Its IUPAC name is 4-[2-[1-benzhydryl-5-chloro-2-[2-[2-(2-sulfanylideneimidazolidin-1-yl)ethylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-[1-benzhydryl-5-chloro-2-[2-[2-(2-sulfanylideneimidazolidin-1-yl)ethylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid
PubChem CID10129524
Molecular FormulaC37H37ClN4O5S2
Molecular Weight717.31 g/mol
Exact Mass716.19
IUPAC Name4-[2-[1-benzhydryl-5-chloro-2-[2-[2-(2-sulfanylideneimidazolidin-1-yl)ethylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid
SMILESO=C(O)c1ccc(OCCc2c(CCNS(=O)(=O)CCN3CCNC3=S)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1
InChIInChI=1S/C37H37ClN4O5S2/c38-29-13-16-33-32(25-29)31(18-23-47-30-14-11-28(12-15-30)36(43)44)34(17-19-40-49(45,46)24-22-41-21-20-39-37(41)48)42(33)35(26-7-3-1-4-8-26)27-9-5-2-6-10-27/h1-16,25,35,40H,17-24H2,(H,39,48)(H,43,44)
InChIKeyHXJHDYQDGNPNOG-UHFFFAOYSA-N
XLogP5.90
TPSA112.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.31
LogP ≤ 55.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-benzhydryl-5-chloro-2-[2-[2-(2-sulfanylideneimidazolidin-1-yl)ethylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid?
The IUPAC name of 4-[2-[1-benzhydryl-5-chloro-2-[2-[2-(2-sulfanylideneimidazolidin-1-yl)ethylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid (CID 10129524) is 4-[2-[1-benzhydryl-5-chloro-2-[2-[2-(2-sulfanylideneimidazolidin-1-yl)ethylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid.
What is the SMILES notation for 4-[2-[1-benzhydryl-5-chloro-2-[2-[2-(2-sulfanylideneimidazolidin-1-yl)ethylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid?
The canonical SMILES for 4-[2-[1-benzhydryl-5-chloro-2-[2-[2-(2-sulfanylideneimidazolidin-1-yl)ethylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid is O=C(O)c1ccc(OCCc2c(CCNS(=O)(=O)CCN3CCNC3=S)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1.
What is the InChIKey of 4-[2-[1-benzhydryl-5-chloro-2-[2-[2-(2-sulfanylideneimidazolidin-1-yl)ethylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid?
The InChIKey is HXJHDYQDGNPNOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37ClN4O5S2/c38-29-13-16-33-32(25-29)31(18-23-47-30-14-11-28(12-15-30)36(43)44)34(17-19-40-49(45,46)24-22-41-21-20-39-37(41)48)42(33)35(26-7-3-1-4-8-26)27-9-5-2-6-10-27/h1-16,25,35,40H,17-24H2,(H,39,48)(H,43,44).
What are the key properties of 4-[2-[1-benzhydryl-5-chloro-2-[2-[2-(2-sulfanylideneimidazolidin-1-yl)ethylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid?
4-[2-[1-benzhydryl-5-chloro-2-[2-[2-(2-sulfanylideneimidazolidin-1-yl)ethylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid has a molecular weight of 717.31 g/mol, XLogP of 5.90, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-benzhydryl-5-chloro-2-[2-[2-(2-sulfanylideneimidazolidin-1-yl)ethylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid is sourced from PubChem (CID 10129524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).