2-[2-[4-(4-ethylphenyl)benzoyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid

C28H26N2O3 — CID 11539410

IUPAC2-[2-[4-(4-ethylphenyl)benzoyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
SMILESCCc1ccc(-c2ccc(C(=O)N3CCc4c(c5ccccc5n4CC(=O)O)C3)cc2)cc1
InChIInChI=1S/C28H26N2O3/c1-2-19-7-9-20(10-8-19)21-11-13-22(14-12-21)28(33)29-16-15-26-24(17-29)23-5-3-4-6-25(23)30(26)18-27(31)32/h3-14H,2,15-18H2,1H3,(H,31,32)
InChIKeyPJEVQOJEJXZQAR-UHFFFAOYSA-N
MW438.53 g/mol
LogP5.15
Rot. Bonds5

About 2-[2-[4-(4-ethylphenyl)benzoyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid

2-[2-[4-(4-ethylphenyl)benzoyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid (PubChem CID 11539410) has the molecular formula C28H26N2O3 and a molecular weight of 438.53 g/mol. Its IUPAC name is 2-[2-[4-(4-ethylphenyl)benzoyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[4-(4-ethylphenyl)benzoyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
PubChem CID11539410
Molecular FormulaC28H26N2O3
Molecular Weight438.53 g/mol
Exact Mass438.19
IUPAC Name2-[2-[4-(4-ethylphenyl)benzoyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
SMILESCCc1ccc(-c2ccc(C(=O)N3CCc4c(c5ccccc5n4CC(=O)O)C3)cc2)cc1
InChIInChI=1S/C28H26N2O3/c1-2-19-7-9-20(10-8-19)21-11-13-22(14-12-21)28(33)29-16-15-26-24(17-29)23-5-3-4-6-25(23)30(26)18-27(31)32/h3-14H,2,15-18H2,1H3,(H,31,32)
InChIKeyPJEVQOJEJXZQAR-UHFFFAOYSA-N
XLogP5.15
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.53
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-ethylphenyl)benzoyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid?
The IUPAC name of 2-[2-[4-(4-ethylphenyl)benzoyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid (CID 11539410) is 2-[2-[4-(4-ethylphenyl)benzoyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[4-(4-ethylphenyl)benzoyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid?
The canonical SMILES for 2-[2-[4-(4-ethylphenyl)benzoyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid is CCc1ccc(-c2ccc(C(=O)N3CCc4c(c5ccccc5n4CC(=O)O)C3)cc2)cc1.
What is the InChIKey of 2-[2-[4-(4-ethylphenyl)benzoyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid?
The InChIKey is PJEVQOJEJXZQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O3/c1-2-19-7-9-20(10-8-19)21-11-13-22(14-12-21)28(33)29-16-15-26-24(17-29)23-5-3-4-6-25(23)30(26)18-27(31)32/h3-14H,2,15-18H2,1H3,(H,31,32).
What are the key properties of 2-[2-[4-(4-ethylphenyl)benzoyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid?
2-[2-[4-(4-ethylphenyl)benzoyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid has a molecular weight of 438.53 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-ethylphenyl)benzoyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid is sourced from PubChem (CID 11539410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).