2,2-dimethyl-3-[4-(2-pyrido[3,4-b]indol-9-ylethoxy)phenyl]propanoic acid

C24H24N2O3 — CID 101399148

IUPAC2,2-dimethyl-3-[4-(2-pyrido[3,4-b]indol-9-ylethoxy)phenyl]propanoic acid
SMILESCC(C)(Cc1ccc(OCCn2c3ccccc3c3ccncc32)cc1)C(=O)O
InChIInChI=1S/C24H24N2O3/c1-24(2,23(27)28)15-17-7-9-18(10-8-17)29-14-13-26-21-6-4-3-5-19(21)20-11-12-25-16-22(20)26/h3-12,16H,13-15H2,1-2H3,(H,27,28)
InChIKeyZLTUIMOUEVJIFJ-UHFFFAOYSA-N
MW388.47 g/mol
LogP4.92
Rot. Bonds7

About 2,2-dimethyl-3-[4-(2-pyrido[3,4-b]indol-9-ylethoxy)phenyl]propanoic acid

2,2-dimethyl-3-[4-(2-pyrido[3,4-b]indol-9-ylethoxy)phenyl]propanoic acid (PubChem CID 101399148) has the molecular formula C24H24N2O3 and a molecular weight of 388.47 g/mol. Its IUPAC name is 2,2-dimethyl-3-[4-(2-pyrido[3,4-b]indol-9-ylethoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[4-(2-pyrido[3,4-b]indol-9-ylethoxy)phenyl]propanoic acid
PubChem CID101399148
Molecular FormulaC24H24N2O3
Molecular Weight388.47 g/mol
Exact Mass388.18
IUPAC Name2,2-dimethyl-3-[4-(2-pyrido[3,4-b]indol-9-ylethoxy)phenyl]propanoic acid
SMILESCC(C)(Cc1ccc(OCCn2c3ccccc3c3ccncc32)cc1)C(=O)O
InChIInChI=1S/C24H24N2O3/c1-24(2,23(27)28)15-17-7-9-18(10-8-17)29-14-13-26-21-6-4-3-5-19(21)20-11-12-25-16-22(20)26/h3-12,16H,13-15H2,1-2H3,(H,27,28)
InChIKeyZLTUIMOUEVJIFJ-UHFFFAOYSA-N
XLogP4.92
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[4-(2-pyrido[3,4-b]indol-9-ylethoxy)phenyl]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[4-(2-pyrido[3,4-b]indol-9-ylethoxy)phenyl]propanoic acid (CID 101399148) is 2,2-dimethyl-3-[4-(2-pyrido[3,4-b]indol-9-ylethoxy)phenyl]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[4-(2-pyrido[3,4-b]indol-9-ylethoxy)phenyl]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[4-(2-pyrido[3,4-b]indol-9-ylethoxy)phenyl]propanoic acid is CC(C)(Cc1ccc(OCCn2c3ccccc3c3ccncc32)cc1)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-[4-(2-pyrido[3,4-b]indol-9-ylethoxy)phenyl]propanoic acid?
The InChIKey is ZLTUIMOUEVJIFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O3/c1-24(2,23(27)28)15-17-7-9-18(10-8-17)29-14-13-26-21-6-4-3-5-19(21)20-11-12-25-16-22(20)26/h3-12,16H,13-15H2,1-2H3,(H,27,28).
What are the key properties of 2,2-dimethyl-3-[4-(2-pyrido[3,4-b]indol-9-ylethoxy)phenyl]propanoic acid?
2,2-dimethyl-3-[4-(2-pyrido[3,4-b]indol-9-ylethoxy)phenyl]propanoic acid has a molecular weight of 388.47 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[4-(2-pyrido[3,4-b]indol-9-ylethoxy)phenyl]propanoic acid is sourced from PubChem (CID 101399148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).