3-(1H-indol-3-yl)-3-(4-methoxyphenyl)-1-(4-nitrophenyl)propan-1-one

C24H20N2O4 — CID 24851301

IUPAC3-(1H-indol-3-yl)-3-(4-methoxyphenyl)-1-(4-nitrophenyl)propan-1-one
SMILESCOc1ccc(C(CC(=O)c2ccc([N+](=O)[O-])cc2)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C24H20N2O4/c1-30-19-12-8-16(9-13-19)21(22-15-25-23-5-3-2-4-20(22)23)14-24(27)17-6-10-18(11-7-17)26(28)29/h2-13,15,21,25H,14H2,1H3
InChIKeyFUSSHDZMQDKQBZ-UHFFFAOYSA-N
MW400.43 g/mol
LogP5.49
Rot. Bonds7

About 3-(1H-indol-3-yl)-3-(4-methoxyphenyl)-1-(4-nitrophenyl)propan-1-one

3-(1H-indol-3-yl)-3-(4-methoxyphenyl)-1-(4-nitrophenyl)propan-1-one (PubChem CID 24851301) has the molecular formula C24H20N2O4 and a molecular weight of 400.43 g/mol. Its IUPAC name is 3-(1H-indol-3-yl)-3-(4-methoxyphenyl)-1-(4-nitrophenyl)propan-1-one.

Molecular Properties

Compound Name3-(1H-indol-3-yl)-3-(4-methoxyphenyl)-1-(4-nitrophenyl)propan-1-one
PubChem CID24851301
Molecular FormulaC24H20N2O4
Molecular Weight400.43 g/mol
Exact Mass400.14
IUPAC Name3-(1H-indol-3-yl)-3-(4-methoxyphenyl)-1-(4-nitrophenyl)propan-1-one
SMILESCOc1ccc(C(CC(=O)c2ccc([N+](=O)[O-])cc2)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C24H20N2O4/c1-30-19-12-8-16(9-13-19)21(22-15-25-23-5-3-2-4-20(22)23)14-24(27)17-6-10-18(11-7-17)26(28)29/h2-13,15,21,25H,14H2,1H3
InChIKeyFUSSHDZMQDKQBZ-UHFFFAOYSA-N
XLogP5.49
TPSA85.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.43
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-(1H-indol-3-yl)-3-(4-methoxyphenyl)-1-naphthalen-2-ylpropan-1-one
CID 126715490
3-(1H-indol-3-yl)-3-(3-methoxyphenyl)-1-phenylpropan-1-one
CID 102170720
(3R)-3-(1H-indol-3-yl)-3-naphthalen-2-yl-1-phenylpropan-1-one
CID 139224809
3-anilino-3-(4-methoxyphenyl)-1-(4-nitrophenyl)propan-1-one
CID 2947002
N-[(2R)-2-(4-bromophenyl)-2-(1H-indol-3-yl)ethyl]-4-methoxybenzamide
CID 35124184
4-chloro-N-[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]benzamide
CID 35128972
4-(cyclopropylamino)-N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-3-nitrobenzamide
CID 55343750
1H-indol-3-yl-(4-nitrophenyl)methanol
CID 10265008
N-[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]propanamide
CID 31216063
1-(4-ethylpiperazin-1-yl)-3-(1H-indol-3-yl)-3-(4-methoxyphenyl)propan-1-one
CID 42808911
N-[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-3-nitropyridin-2-amine
CID 9113383
N-[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-nitrobenzenesulfonamide
CID 30328329

Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-3-yl)-3-(4-methoxyphenyl)-1-(4-nitrophenyl)propan-1-one?
The IUPAC name of 3-(1H-indol-3-yl)-3-(4-methoxyphenyl)-1-(4-nitrophenyl)propan-1-one (CID 24851301) is 3-(1H-indol-3-yl)-3-(4-methoxyphenyl)-1-(4-nitrophenyl)propan-1-one.
What is the SMILES notation for 3-(1H-indol-3-yl)-3-(4-methoxyphenyl)-1-(4-nitrophenyl)propan-1-one?
The canonical SMILES for 3-(1H-indol-3-yl)-3-(4-methoxyphenyl)-1-(4-nitrophenyl)propan-1-one is COc1ccc(C(CC(=O)c2ccc([N+](=O)[O-])cc2)c2c[nH]c3ccccc23)cc1.
What is the InChIKey of 3-(1H-indol-3-yl)-3-(4-methoxyphenyl)-1-(4-nitrophenyl)propan-1-one?
The InChIKey is FUSSHDZMQDKQBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O4/c1-30-19-12-8-16(9-13-19)21(22-15-25-23-5-3-2-4-20(22)23)14-24(27)17-6-10-18(11-7-17)26(28)29/h2-13,15,21,25H,14H2,1H3.
What are the key properties of 3-(1H-indol-3-yl)-3-(4-methoxyphenyl)-1-(4-nitrophenyl)propan-1-one?
3-(1H-indol-3-yl)-3-(4-methoxyphenyl)-1-(4-nitrophenyl)propan-1-one has a molecular weight of 400.43 g/mol, XLogP of 5.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-3-yl)-3-(4-methoxyphenyl)-1-(4-nitrophenyl)propan-1-one is sourced from PubChem (CID 24851301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).