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

C20H18N2O3 — CID 11695689

IUPAC2-(2-benzoyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid
SMILESO=C(O)Cn1c2c(c3ccccc31)CN(C(=O)c1ccccc1)CC2
InChIInChI=1S/C20H18N2O3/c23-19(24)13-22-17-9-5-4-8-15(17)16-12-21(11-10-18(16)22)20(25)14-6-2-1-3-7-14/h1-9H,10-13H2,(H,23,24)
InChIKeyMTLOUGLEHWJVAT-UHFFFAOYSA-N
MW334.38 g/mol
LogP2.92
Rot. Bonds3

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

2-(2-benzoyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid (PubChem CID 11695689) has the molecular formula C20H18N2O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is 2-(2-benzoyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid.

Molecular Properties

Compound Name2-(2-benzoyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid
PubChem CID11695689
Molecular FormulaC20H18N2O3
Molecular Weight334.38 g/mol
Exact Mass334.13
IUPAC Name2-(2-benzoyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid
SMILESO=C(O)Cn1c2c(c3ccccc31)CN(C(=O)c1ccccc1)CC2
InChIInChI=1S/C20H18N2O3/c23-19(24)13-22-17-9-5-4-8-15(17)16-12-21(11-10-18(16)22)20(25)14-6-2-1-3-7-14/h1-9H,10-13H2,(H,23,24)
InChIKeyMTLOUGLEHWJVAT-UHFFFAOYSA-N
XLogP2.92
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 52.92
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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Related Compounds

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2-(3-formyl-2-methyl-1H-indol-1-yl)acetic acid
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Rosettacin
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Phenyl(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
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2-[2-benzoyl-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
CID 11689895

Frequently Asked Questions

What is the IUPAC name of 2-(2-benzoyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid?
The IUPAC name of 2-(2-benzoyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid (CID 11695689) is 2-(2-benzoyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid.
What is the SMILES notation for 2-(2-benzoyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid?
The canonical SMILES for 2-(2-benzoyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid is O=C(O)Cn1c2c(c3ccccc31)CN(C(=O)c1ccccc1)CC2.
What is the InChIKey of 2-(2-benzoyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid?
The InChIKey is MTLOUGLEHWJVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3/c23-19(24)13-22-17-9-5-4-8-15(17)16-12-21(11-10-18(16)22)20(25)14-6-2-1-3-7-14/h1-9H,10-13H2,(H,23,24).
What are the key properties of 2-(2-benzoyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid?
2-(2-benzoyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid has a molecular weight of 334.38 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzoyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid is sourced from PubChem (CID 11695689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).