(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl) acetate

C19H18N2O2 — CID 67696379

IUPAC(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl) acetate
SMILESCC(=O)ON1CCc2c([nH]c3ccccc23)C1c1ccccc1
InChIInChI=1S/C19H18N2O2/c1-13(22)23-21-12-11-16-15-9-5-6-10-17(15)20-18(16)19(21)14-7-3-2-4-8-14/h2-10,19-20H,11-12H2,1H3
InChIKeyHUBZLOKAFBQLIP-UHFFFAOYSA-N
MW306.37 g/mol
LogP3.59
Rot. Bonds2

About (1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl) acetate

(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl) acetate (PubChem CID 67696379) has the molecular formula C19H18N2O2 and a molecular weight of 306.37 g/mol. Its IUPAC name is (1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl) acetate.

Molecular Properties

Compound Name(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl) acetate
PubChem CID67696379
Molecular FormulaC19H18N2O2
Molecular Weight306.37 g/mol
Exact Mass306.14
IUPAC Name(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl) acetate
SMILESCC(=O)ON1CCc2c([nH]c3ccccc23)C1c1ccccc1
InChIInChI=1S/C19H18N2O2/c1-13(22)23-21-12-11-16-15-9-5-6-10-17(15)20-18(16)19(21)14-7-3-2-4-8-14/h2-10,19-20H,11-12H2,1H3
InChIKeyHUBZLOKAFBQLIP-UHFFFAOYSA-N
XLogP3.59
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 53.59
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

1-[(1S)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one
CID 92730348
2-methyl-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 12666884
(4-methylphenyl)-[(1R)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 40544446
2-tert-butyl-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 118880821
(4-chlorophenyl)-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 5213345
[4-(dimethylamino)phenyl]-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 25217359
1-[1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone
CID 541056
[(1R)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone
CID 92730385
1-[(1R)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one
CID 1061281
2-(4-methylpiperazin-1-yl)-1-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone;dihydrochloride
CID 21156229
[1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone
CID 4913640
[1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone
CID 46359950

Frequently Asked Questions

What is the IUPAC name of (1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl) acetate?
The IUPAC name of (1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl) acetate (CID 67696379) is (1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl) acetate.
What is the SMILES notation for (1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl) acetate?
The canonical SMILES for (1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl) acetate is CC(=O)ON1CCc2c([nH]c3ccccc23)C1c1ccccc1.
What is the InChIKey of (1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl) acetate?
The InChIKey is HUBZLOKAFBQLIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O2/c1-13(22)23-21-12-11-16-15-9-5-6-10-17(15)20-18(16)19(21)14-7-3-2-4-8-14/h2-10,19-20H,11-12H2,1H3.
What are the key properties of (1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl) acetate?
(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl) acetate has a molecular weight of 306.37 g/mol, XLogP of 3.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl) acetate is sourced from PubChem (CID 67696379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).