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

C24H24N2O4 — CID 11784454

IUPAC(2S)-2-ethoxy-3-[4-(2-pyrido[3,4-b]indol-9-ylethoxy)phenyl]propanoic acid
SMILESCCO[C@@H](Cc1ccc(OCCn2c3ccccc3c3ccncc32)cc1)C(=O)O
InChIInChI=1S/C24H24N2O4/c1-2-29-23(24(27)28)15-17-7-9-18(10-8-17)30-14-13-26-21-6-4-3-5-19(21)20-11-12-25-16-22(20)26/h3-12,16,23H,2,13-15H2,1H3,(H,27,28)/t23-/m0/s1
InChIKeyOCSNIPAKIFPWTJ-QHCPKHFHSA-N
MW404.47 g/mol
LogP4.30
Rot. Bonds9

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

(2S)-2-ethoxy-3-[4-(2-pyrido[3,4-b]indol-9-ylethoxy)phenyl]propanoic acid (PubChem CID 11784454) has the molecular formula C24H24N2O4 and a molecular weight of 404.47 g/mol. Its IUPAC name is (2S)-2-ethoxy-3-[4-(2-pyrido[3,4-b]indol-9-ylethoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-ethoxy-3-[4-(2-pyrido[3,4-b]indol-9-ylethoxy)phenyl]propanoic acid
PubChem CID11784454
Molecular FormulaC24H24N2O4
Molecular Weight404.47 g/mol
Exact Mass404.17
IUPAC Name(2S)-2-ethoxy-3-[4-(2-pyrido[3,4-b]indol-9-ylethoxy)phenyl]propanoic acid
SMILESCCO[C@@H](Cc1ccc(OCCn2c3ccccc3c3ccncc32)cc1)C(=O)O
InChIInChI=1S/C24H24N2O4/c1-2-29-23(24(27)28)15-17-7-9-18(10-8-17)30-14-13-26-21-6-4-3-5-19(21)20-11-12-25-16-22(20)26/h3-12,16,23H,2,13-15H2,1H3,(H,27,28)/t23-/m0/s1
InChIKeyOCSNIPAKIFPWTJ-QHCPKHFHSA-N
XLogP4.30
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethoxy-3-[4-(2-pyrido[3,4-b]indol-9-ylethoxy)phenyl]propanoic acid?
The IUPAC name of (2S)-2-ethoxy-3-[4-(2-pyrido[3,4-b]indol-9-ylethoxy)phenyl]propanoic acid (CID 11784454) is (2S)-2-ethoxy-3-[4-(2-pyrido[3,4-b]indol-9-ylethoxy)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-ethoxy-3-[4-(2-pyrido[3,4-b]indol-9-ylethoxy)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-ethoxy-3-[4-(2-pyrido[3,4-b]indol-9-ylethoxy)phenyl]propanoic acid is CCO[C@@H](Cc1ccc(OCCn2c3ccccc3c3ccncc32)cc1)C(=O)O.
What is the InChIKey of (2S)-2-ethoxy-3-[4-(2-pyrido[3,4-b]indol-9-ylethoxy)phenyl]propanoic acid?
The InChIKey is OCSNIPAKIFPWTJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H24N2O4/c1-2-29-23(24(27)28)15-17-7-9-18(10-8-17)30-14-13-26-21-6-4-3-5-19(21)20-11-12-25-16-22(20)26/h3-12,16,23H,2,13-15H2,1H3,(H,27,28)/t23-/m0/s1.
What are the key properties of (2S)-2-ethoxy-3-[4-(2-pyrido[3,4-b]indol-9-ylethoxy)phenyl]propanoic acid?
(2S)-2-ethoxy-3-[4-(2-pyrido[3,4-b]indol-9-ylethoxy)phenyl]propanoic acid has a molecular weight of 404.47 g/mol, XLogP of 4.30, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethoxy-3-[4-(2-pyrido[3,4-b]indol-9-ylethoxy)phenyl]propanoic acid is sourced from PubChem (CID 11784454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).