2-(2-benzoyl-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid

C21H20N2O3 — CID 11595451

IUPAC2-(2-benzoyl-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid
SMILESCC1=CC2=C(C=C1)N(C3=C2CN(CC3)C(=O)C4=CC=CC=C4)CC(=O)O
InChIInChI=1S/C21H20N2O3/c1-14-7-8-18-16(11-14)17-12-22(21(26)15-5-3-2-4-6-15)10-9-19(17)23(18)13-20(24)25/h2-8,11H,9-10,12-13H2,1H3,(H,24,25)
InChIKeyLDSARCQHFZFTIO-UHFFFAOYSA-N
MW348.40 g/mol
LogP3.10
Rot. Bonds3

About 2-(2-benzoyl-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid

2-(2-benzoyl-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid (PubChem CID 11595451) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is 2-(2-benzoyl-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid.

Molecular Properties

Compound Name2-(2-benzoyl-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid
PubChem CID11595451
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Name2-(2-benzoyl-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid
SMILESCC1=CC2=C(C=C1)N(C3=C2CN(CC3)C(=O)C4=CC=CC=C4)CC(=O)O
InChIInChI=1S/C21H20N2O3/c1-14-7-8-18-16(11-14)17-12-22(21(26)15-5-3-2-4-6-15)10-9-19(17)23(18)13-20(24)25/h2-8,11H,9-10,12-13H2,1H3,(H,24,25)
InChIKeyLDSARCQHFZFTIO-UHFFFAOYSA-N
XLogP3.10
TPSA62.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity545

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.10
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-benzoyl-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid?
The IUPAC name of 2-(2-benzoyl-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid (CID 11595451) is 2-(2-benzoyl-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid.
What is the SMILES notation for 2-(2-benzoyl-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid?
The canonical SMILES for 2-(2-benzoyl-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid is CC1=CC2=C(C=C1)N(C3=C2CN(CC3)C(=O)C4=CC=CC=C4)CC(=O)O.
What is the InChIKey of 2-(2-benzoyl-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid?
The InChIKey is LDSARCQHFZFTIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3/c1-14-7-8-18-16(11-14)17-12-22(21(26)15-5-3-2-4-6-15)10-9-19(17)23(18)13-20(24)25/h2-8,11H,9-10,12-13H2,1H3,(H,24,25).
What are the key properties of 2-(2-benzoyl-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid?
2-(2-benzoyl-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid has a molecular weight of 348.40 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzoyl-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid is sourced from PubChem (CID 11595451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).