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

C20H19N3O3 — CID 11537570

IUPAC2-[2-(phenylcarbamoyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
SMILESO=C(O)Cn1c2c(c3ccccc31)CN(C(=O)Nc1ccccc1)CC2
InChIInChI=1S/C20H19N3O3/c24-19(25)13-23-17-9-5-4-8-15(17)16-12-22(11-10-18(16)23)20(26)21-14-6-2-1-3-7-14/h1-9H,10-13H2,(H,21,26)(H,24,25)
InChIKeyPUZHLYRRBZSLLV-UHFFFAOYSA-N
MW349.39 g/mol
LogP3.32
Rot. Bonds3

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

2-[2-(phenylcarbamoyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid (PubChem CID 11537570) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is 2-[2-(phenylcarbamoyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(phenylcarbamoyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
PubChem CID11537570
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Name2-[2-(phenylcarbamoyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
SMILESO=C(O)Cn1c2c(c3ccccc31)CN(C(=O)Nc1ccccc1)CC2
InChIInChI=1S/C20H19N3O3/c24-19(25)13-23-17-9-5-4-8-15(17)16-12-22(11-10-18(16)23)20(26)21-14-6-2-1-3-7-14/h1-9H,10-13H2,(H,21,26)(H,24,25)
InChIKeyPUZHLYRRBZSLLV-UHFFFAOYSA-N
XLogP3.32
TPSA74.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.32
H-Bond Donors ≤ 52
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-(phenylcarbamoyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid?
The IUPAC name of 2-[2-(phenylcarbamoyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid (CID 11537570) is 2-[2-(phenylcarbamoyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-(phenylcarbamoyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid?
The canonical SMILES for 2-[2-(phenylcarbamoyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid is O=C(O)Cn1c2c(c3ccccc31)CN(C(=O)Nc1ccccc1)CC2.
What is the InChIKey of 2-[2-(phenylcarbamoyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid?
The InChIKey is PUZHLYRRBZSLLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3/c24-19(25)13-23-17-9-5-4-8-15(17)16-12-22(11-10-18(16)23)20(26)21-14-6-2-1-3-7-14/h1-9H,10-13H2,(H,21,26)(H,24,25).
What are the key properties of 2-[2-(phenylcarbamoyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid?
2-[2-(phenylcarbamoyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid has a molecular weight of 349.39 g/mol, XLogP of 3.32, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(phenylcarbamoyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid is sourced from PubChem (CID 11537570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).