1-ethyl-3-(4-nitrophenyl)-3,6,7,12-tetrahydro-2H-indolo[2,3-a]quinolizin-4-one

C23H21N3O3 — CID 13278045

IUPAC1-ethyl-3-(4-nitrophenyl)-3,6,7,12-tetrahydro-2H-indolo[2,3-a]quinolizin-4-one
SMILESCCC1=C2c3[nH]c4ccccc4c3CCN2C(=O)C(c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C23H21N3O3/c1-2-14-13-19(15-7-9-16(10-8-15)26(28)29)23(27)25-12-11-18-17-5-3-4-6-20(17)24-21(18)22(14)25/h3-10,19,24H,2,11-13H2,1H3
InChIKeyGWGQTXIUQYYORT-UHFFFAOYSA-N
MW387.44 g/mol
LogP4.77
Rot. Bonds3

About 1-ethyl-3-(4-nitrophenyl)-3,6,7,12-tetrahydro-2H-indolo[2,3-a]quinolizin-4-one

1-ethyl-3-(4-nitrophenyl)-3,6,7,12-tetrahydro-2H-indolo[2,3-a]quinolizin-4-one (PubChem CID 13278045) has the molecular formula C23H21N3O3 and a molecular weight of 387.44 g/mol. Its IUPAC name is 1-ethyl-3-(4-nitrophenyl)-3,6,7,12-tetrahydro-2H-indolo[2,3-a]quinolizin-4-one.

Molecular Properties

Compound Name1-ethyl-3-(4-nitrophenyl)-3,6,7,12-tetrahydro-2H-indolo[2,3-a]quinolizin-4-one
PubChem CID13278045
Molecular FormulaC23H21N3O3
Molecular Weight387.44 g/mol
Exact Mass387.16
IUPAC Name1-ethyl-3-(4-nitrophenyl)-3,6,7,12-tetrahydro-2H-indolo[2,3-a]quinolizin-4-one
SMILESCCC1=C2c3[nH]c4ccccc4c3CCN2C(=O)C(c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C23H21N3O3/c1-2-14-13-19(15-7-9-16(10-8-15)26(28)29)23(27)25-12-11-18-17-5-3-4-6-20(17)24-21(18)22(14)25/h3-10,19,24H,2,11-13H2,1H3
InChIKeyGWGQTXIUQYYORT-UHFFFAOYSA-N
XLogP4.77
TPSA79.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3,5,6,11-tetrahydro-2H-indolizino[8,7-b]indole
CID 70535428
2-ethyl-1-[1-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]hexan-1-one
CID 59684289
3-(4-nitrophenyl)-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,10,12,14-pentaene-5-thione
CID 141497770
[1-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone
CID 23990795
[(1R)-1-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone
CID 1219156
[(1S)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-nitrophenyl)methanone
CID 1253612
3-ethyl-3,6,7,12-tetrahydro-2H-indolo[2,3-a]quinolizin-4-one
CID 13278040
6-butyl-2-(4-nitrophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 22619856
(2S,8S)-8-(4-ethylphenyl)-2-methyl-4-(4-nitrophenyl)-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione
CID 40824839
1-(4-nitrophenyl)-4,9-dihydro-3H-pyrido[3,4-b]indole
CID 11426319
(1S)-1-(4-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 134849253
methyl 4-oxo-3,6,7,12-tetrahydro-2H-indolo[2,3-a]quinolizine-1-carboxylate
CID 23641083

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(4-nitrophenyl)-3,6,7,12-tetrahydro-2H-indolo[2,3-a]quinolizin-4-one?
The IUPAC name of 1-ethyl-3-(4-nitrophenyl)-3,6,7,12-tetrahydro-2H-indolo[2,3-a]quinolizin-4-one (CID 13278045) is 1-ethyl-3-(4-nitrophenyl)-3,6,7,12-tetrahydro-2H-indolo[2,3-a]quinolizin-4-one.
What is the SMILES notation for 1-ethyl-3-(4-nitrophenyl)-3,6,7,12-tetrahydro-2H-indolo[2,3-a]quinolizin-4-one?
The canonical SMILES for 1-ethyl-3-(4-nitrophenyl)-3,6,7,12-tetrahydro-2H-indolo[2,3-a]quinolizin-4-one is CCC1=C2c3[nH]c4ccccc4c3CCN2C(=O)C(c2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of 1-ethyl-3-(4-nitrophenyl)-3,6,7,12-tetrahydro-2H-indolo[2,3-a]quinolizin-4-one?
The InChIKey is GWGQTXIUQYYORT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3/c1-2-14-13-19(15-7-9-16(10-8-15)26(28)29)23(27)25-12-11-18-17-5-3-4-6-20(17)24-21(18)22(14)25/h3-10,19,24H,2,11-13H2,1H3.
What are the key properties of 1-ethyl-3-(4-nitrophenyl)-3,6,7,12-tetrahydro-2H-indolo[2,3-a]quinolizin-4-one?
1-ethyl-3-(4-nitrophenyl)-3,6,7,12-tetrahydro-2H-indolo[2,3-a]quinolizin-4-one has a molecular weight of 387.44 g/mol, XLogP of 4.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(4-nitrophenyl)-3,6,7,12-tetrahydro-2H-indolo[2,3-a]quinolizin-4-one is sourced from PubChem (CID 13278045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).