4-(2-phenyl-4,5-dihydrobenzo[e]indol-3-yl)butanoic acid

C22H21NO2 — CID 59214616

IUPAC4-(2-phenyl-4,5-dihydrobenzo[e]indol-3-yl)butanoic acid
SMILESO=C(O)CCCn1c(-c2ccccc2)cc2c1CCc1ccccc1-2
InChIInChI=1S/C22H21NO2/c24-22(25)11-6-14-23-20-13-12-16-7-4-5-10-18(16)19(20)15-21(23)17-8-2-1-3-9-17/h1-5,7-10,15H,6,11-14H2,(H,24,25)
InChIKeyDUQZKJKTXPUYKY-UHFFFAOYSA-N
MW331.42 g/mol
LogP4.79
Rot. Bonds5

About 4-(2-phenyl-4,5-dihydrobenzo[e]indol-3-yl)butanoic acid

4-(2-phenyl-4,5-dihydrobenzo[e]indol-3-yl)butanoic acid (PubChem CID 59214616) has the molecular formula C22H21NO2 and a molecular weight of 331.42 g/mol. Its IUPAC name is 4-(2-phenyl-4,5-dihydrobenzo[e]indol-3-yl)butanoic acid.

Molecular Properties

Compound Name4-(2-phenyl-4,5-dihydrobenzo[e]indol-3-yl)butanoic acid
PubChem CID59214616
Molecular FormulaC22H21NO2
Molecular Weight331.42 g/mol
Exact Mass331.16
IUPAC Name4-(2-phenyl-4,5-dihydrobenzo[e]indol-3-yl)butanoic acid
SMILESO=C(O)CCCn1c(-c2ccccc2)cc2c1CCc1ccccc1-2
InChIInChI=1S/C22H21NO2/c24-22(25)11-6-14-23-20-13-12-16-7-4-5-10-18(16)19(20)15-21(23)17-8-2-1-3-9-17/h1-5,7-10,15H,6,11-14H2,(H,24,25)
InChIKeyDUQZKJKTXPUYKY-UHFFFAOYSA-N
XLogP4.79
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2-phenyl-4,5-dihydrobenzo[e]indol-3-yl)butanoic acid?
The IUPAC name of 4-(2-phenyl-4,5-dihydrobenzo[e]indol-3-yl)butanoic acid (CID 59214616) is 4-(2-phenyl-4,5-dihydrobenzo[e]indol-3-yl)butanoic acid.
What is the SMILES notation for 4-(2-phenyl-4,5-dihydrobenzo[e]indol-3-yl)butanoic acid?
The canonical SMILES for 4-(2-phenyl-4,5-dihydrobenzo[e]indol-3-yl)butanoic acid is O=C(O)CCCn1c(-c2ccccc2)cc2c1CCc1ccccc1-2.
What is the InChIKey of 4-(2-phenyl-4,5-dihydrobenzo[e]indol-3-yl)butanoic acid?
The InChIKey is DUQZKJKTXPUYKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO2/c24-22(25)11-6-14-23-20-13-12-16-7-4-5-10-18(16)19(20)15-21(23)17-8-2-1-3-9-17/h1-5,7-10,15H,6,11-14H2,(H,24,25).
What are the key properties of 4-(2-phenyl-4,5-dihydrobenzo[e]indol-3-yl)butanoic acid?
4-(2-phenyl-4,5-dihydrobenzo[e]indol-3-yl)butanoic acid has a molecular weight of 331.42 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phenyl-4,5-dihydrobenzo[e]indol-3-yl)butanoic acid is sourced from PubChem (CID 59214616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).