4-[2-[1-benzhydryl-2-(3-benzylsulfonylpropyl)-5-nitroindol-3-yl]ethoxy]benzoic acid

C40H36N2O7S — CID 67055491

IUPAC4-[2-[1-benzhydryl-2-(3-benzylsulfonylpropyl)-5-nitroindol-3-yl]ethoxy]benzoic acid
SMILESO=C(O)c1ccc(OCCc2c(CCCS(=O)(=O)Cc3ccccc3)n(C(c3ccccc3)c3ccccc3)c3ccc([N+](=O)[O-])cc23)cc1
InChIInChI=1S/C40H36N2O7S/c43-40(44)32-18-21-34(22-19-32)49-25-24-35-36-27-33(42(45)46)20-23-38(36)41(39(30-13-6-2-7-14-30)31-15-8-3-9-16-31)37(35)17-10-26-50(47,48)28-29-11-4-1-5-12-29/h1-9,11-16,18-23,27,39H,10,17,24-26,28H2,(H,43,44)
InChIKeyHYKORYQUQRHTTG-UHFFFAOYSA-N
MW688.80 g/mol
LogP8.05
Rot. Bonds15

About 4-[2-[1-benzhydryl-2-(3-benzylsulfonylpropyl)-5-nitroindol-3-yl]ethoxy]benzoic acid

4-[2-[1-benzhydryl-2-(3-benzylsulfonylpropyl)-5-nitroindol-3-yl]ethoxy]benzoic acid (PubChem CID 67055491) has the molecular formula C40H36N2O7S and a molecular weight of 688.80 g/mol. Its IUPAC name is 4-[2-[1-benzhydryl-2-(3-benzylsulfonylpropyl)-5-nitroindol-3-yl]ethoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-[1-benzhydryl-2-(3-benzylsulfonylpropyl)-5-nitroindol-3-yl]ethoxy]benzoic acid
PubChem CID67055491
Molecular FormulaC40H36N2O7S
Molecular Weight688.80 g/mol
Exact Mass688.22
IUPAC Name4-[2-[1-benzhydryl-2-(3-benzylsulfonylpropyl)-5-nitroindol-3-yl]ethoxy]benzoic acid
SMILESO=C(O)c1ccc(OCCc2c(CCCS(=O)(=O)Cc3ccccc3)n(C(c3ccccc3)c3ccccc3)c3ccc([N+](=O)[O-])cc23)cc1
InChIInChI=1S/C40H36N2O7S/c43-40(44)32-18-21-34(22-19-32)49-25-24-35-36-27-33(42(45)46)20-23-38(36)41(39(30-13-6-2-7-14-30)31-15-8-3-9-16-31)37(35)17-10-26-50(47,48)28-29-11-4-1-5-12-29/h1-9,11-16,18-23,27,39H,10,17,24-26,28H2,(H,43,44)
InChIKeyHYKORYQUQRHTTG-UHFFFAOYSA-N
XLogP8.05
TPSA128.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.80
LogP ≤ 58.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-benzhydryl-2-(3-benzylsulfonylpropyl)-5-nitroindol-3-yl]ethoxy]benzoic acid?
The IUPAC name of 4-[2-[1-benzhydryl-2-(3-benzylsulfonylpropyl)-5-nitroindol-3-yl]ethoxy]benzoic acid (CID 67055491) is 4-[2-[1-benzhydryl-2-(3-benzylsulfonylpropyl)-5-nitroindol-3-yl]ethoxy]benzoic acid.
What is the SMILES notation for 4-[2-[1-benzhydryl-2-(3-benzylsulfonylpropyl)-5-nitroindol-3-yl]ethoxy]benzoic acid?
The canonical SMILES for 4-[2-[1-benzhydryl-2-(3-benzylsulfonylpropyl)-5-nitroindol-3-yl]ethoxy]benzoic acid is O=C(O)c1ccc(OCCc2c(CCCS(=O)(=O)Cc3ccccc3)n(C(c3ccccc3)c3ccccc3)c3ccc([N+](=O)[O-])cc23)cc1.
What is the InChIKey of 4-[2-[1-benzhydryl-2-(3-benzylsulfonylpropyl)-5-nitroindol-3-yl]ethoxy]benzoic acid?
The InChIKey is HYKORYQUQRHTTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36N2O7S/c43-40(44)32-18-21-34(22-19-32)49-25-24-35-36-27-33(42(45)46)20-23-38(36)41(39(30-13-6-2-7-14-30)31-15-8-3-9-16-31)37(35)17-10-26-50(47,48)28-29-11-4-1-5-12-29/h1-9,11-16,18-23,27,39H,10,17,24-26,28H2,(H,43,44).
What are the key properties of 4-[2-[1-benzhydryl-2-(3-benzylsulfonylpropyl)-5-nitroindol-3-yl]ethoxy]benzoic acid?
4-[2-[1-benzhydryl-2-(3-benzylsulfonylpropyl)-5-nitroindol-3-yl]ethoxy]benzoic acid has a molecular weight of 688.80 g/mol, XLogP of 8.05, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-benzhydryl-2-(3-benzylsulfonylpropyl)-5-nitroindol-3-yl]ethoxy]benzoic acid is sourced from PubChem (CID 67055491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).