4-[3-cyano-5-(2-phenylmethoxyethoxy)indol-1-yl]benzoic acid

C25H20N2O4 — CID 58437332

IUPAC4-[3-cyano-5-(2-phenylmethoxyethoxy)indol-1-yl]benzoic acid
SMILESN#Cc1cn(-c2ccc(C(=O)O)cc2)c2ccc(OCCOCc3ccccc3)cc12
InChIInChI=1S/C25H20N2O4/c26-15-20-16-27(21-8-6-19(7-9-21)25(28)29)24-11-10-22(14-23(20)24)31-13-12-30-17-18-4-2-1-3-5-18/h1-11,14,16H,12-13,17H2,(H,28,29)
InChIKeyAAAFJOVTHDHBBR-UHFFFAOYSA-N
MW412.45 g/mol
LogP4.80
Rot. Bonds8

About 4-[3-cyano-5-(2-phenylmethoxyethoxy)indol-1-yl]benzoic acid

4-[3-cyano-5-(2-phenylmethoxyethoxy)indol-1-yl]benzoic acid (PubChem CID 58437332) has the molecular formula C25H20N2O4 and a molecular weight of 412.45 g/mol. Its IUPAC name is 4-[3-cyano-5-(2-phenylmethoxyethoxy)indol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-cyano-5-(2-phenylmethoxyethoxy)indol-1-yl]benzoic acid
PubChem CID58437332
Molecular FormulaC25H20N2O4
Molecular Weight412.45 g/mol
Exact Mass412.14
IUPAC Name4-[3-cyano-5-(2-phenylmethoxyethoxy)indol-1-yl]benzoic acid
SMILESN#Cc1cn(-c2ccc(C(=O)O)cc2)c2ccc(OCCOCc3ccccc3)cc12
InChIInChI=1S/C25H20N2O4/c26-15-20-16-27(21-8-6-19(7-9-21)25(28)29)24-11-10-22(14-23(20)24)31-13-12-30-17-18-4-2-1-3-5-18/h1-11,14,16H,12-13,17H2,(H,28,29)
InChIKeyAAAFJOVTHDHBBR-UHFFFAOYSA-N
XLogP4.80
TPSA84.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-cyano-5-(2-phenylmethoxyethoxy)indol-1-yl]benzoic acid?
The IUPAC name of 4-[3-cyano-5-(2-phenylmethoxyethoxy)indol-1-yl]benzoic acid (CID 58437332) is 4-[3-cyano-5-(2-phenylmethoxyethoxy)indol-1-yl]benzoic acid.
What is the SMILES notation for 4-[3-cyano-5-(2-phenylmethoxyethoxy)indol-1-yl]benzoic acid?
The canonical SMILES for 4-[3-cyano-5-(2-phenylmethoxyethoxy)indol-1-yl]benzoic acid is N#Cc1cn(-c2ccc(C(=O)O)cc2)c2ccc(OCCOCc3ccccc3)cc12.
What is the InChIKey of 4-[3-cyano-5-(2-phenylmethoxyethoxy)indol-1-yl]benzoic acid?
The InChIKey is AAAFJOVTHDHBBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O4/c26-15-20-16-27(21-8-6-19(7-9-21)25(28)29)24-11-10-22(14-23(20)24)31-13-12-30-17-18-4-2-1-3-5-18/h1-11,14,16H,12-13,17H2,(H,28,29).
What are the key properties of 4-[3-cyano-5-(2-phenylmethoxyethoxy)indol-1-yl]benzoic acid?
4-[3-cyano-5-(2-phenylmethoxyethoxy)indol-1-yl]benzoic acid has a molecular weight of 412.45 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-cyano-5-(2-phenylmethoxyethoxy)indol-1-yl]benzoic acid is sourced from PubChem (CID 58437332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).