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

C21H20N2O3 — CID 11624420

IUPAC2-[2-(2-phenylacetyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
SMILESO=C(O)Cn1c2c(c3ccccc31)CN(C(=O)Cc1ccccc1)CC2
InChIInChI=1S/C21H20N2O3/c24-20(12-15-6-2-1-3-7-15)22-11-10-19-17(13-22)16-8-4-5-9-18(16)23(19)14-21(25)26/h1-9H,10-14H2,(H,25,26)
InChIKeyQPNAGIORRRGFGW-UHFFFAOYSA-N
MW348.40 g/mol
LogP2.85
Rot. Bonds4

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

2-[2-(2-phenylacetyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid (PubChem CID 11624420) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is 2-[2-(2-phenylacetyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(2-phenylacetyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
PubChem CID11624420
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Name2-[2-(2-phenylacetyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
SMILESO=C(O)Cn1c2c(c3ccccc31)CN(C(=O)Cc1ccccc1)CC2
InChIInChI=1S/C21H20N2O3/c24-20(12-15-6-2-1-3-7-15)22-11-10-19-17(13-22)16-8-4-5-9-18(16)23(19)14-21(25)26/h1-9H,10-14H2,(H,25,26)
InChIKeyQPNAGIORRRGFGW-UHFFFAOYSA-N
XLogP2.85
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.85
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-(2-phenylacetyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid?
The IUPAC name of 2-[2-(2-phenylacetyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid (CID 11624420) is 2-[2-(2-phenylacetyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-(2-phenylacetyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid?
The canonical SMILES for 2-[2-(2-phenylacetyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid is O=C(O)Cn1c2c(c3ccccc31)CN(C(=O)Cc1ccccc1)CC2.
What is the InChIKey of 2-[2-(2-phenylacetyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid?
The InChIKey is QPNAGIORRRGFGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3/c24-20(12-15-6-2-1-3-7-15)22-11-10-19-17(13-22)16-8-4-5-9-18(16)23(19)14-21(25)26/h1-9H,10-14H2,(H,25,26).
What are the key properties of 2-[2-(2-phenylacetyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid?
2-[2-(2-phenylacetyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid has a molecular weight of 348.40 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-phenylacetyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid is sourced from PubChem (CID 11624420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).