1-[2-(4-methoxyphenyl)-1H-indol-3-yl]-2-(4-methyl-3-nitrophenyl)ethanone

C24H20N2O4 — CID 11188776

IUPAC1-[2-(4-methoxyphenyl)-1H-indol-3-yl]-2-(4-methyl-3-nitrophenyl)ethanone
SMILESCOc1ccc(-c2[nH]c3ccccc3c2C(=O)Cc2ccc(C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C24H20N2O4/c1-15-7-8-16(13-21(15)26(28)29)14-22(27)23-19-5-3-4-6-20(19)25-24(23)17-9-11-18(30-2)12-10-17/h3-13,25H,14H2,1-2H3
InChIKeyKSCIIPOYNLVAGL-UHFFFAOYSA-N
MW400.43 g/mol
LogP5.49
Rot. Bonds6

About 1-[2-(4-methoxyphenyl)-1H-indol-3-yl]-2-(4-methyl-3-nitrophenyl)ethanone

1-[2-(4-methoxyphenyl)-1H-indol-3-yl]-2-(4-methyl-3-nitrophenyl)ethanone (PubChem CID 11188776) has the molecular formula C24H20N2O4 and a molecular weight of 400.43 g/mol. Its IUPAC name is 1-[2-(4-methoxyphenyl)-1H-indol-3-yl]-2-(4-methyl-3-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-[2-(4-methoxyphenyl)-1H-indol-3-yl]-2-(4-methyl-3-nitrophenyl)ethanone
PubChem CID11188776
Molecular FormulaC24H20N2O4
Molecular Weight400.43 g/mol
Exact Mass400.14
IUPAC Name1-[2-(4-methoxyphenyl)-1H-indol-3-yl]-2-(4-methyl-3-nitrophenyl)ethanone
SMILESCOc1ccc(-c2[nH]c3ccccc3c2C(=O)Cc2ccc(C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C24H20N2O4/c1-15-7-8-16(13-21(15)26(28)29)14-22(27)23-19-5-3-4-6-20(19)25-24(23)17-9-11-18(30-2)12-10-17/h3-13,25H,14H2,1-2H3
InChIKeyKSCIIPOYNLVAGL-UHFFFAOYSA-N
XLogP5.49
TPSA85.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
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

2-(4-methoxyphenyl)-1-(2-methyl-6-nitrophenyl)ethanone
CID 61055081
2-(3,4-dimethoxyphenyl)-N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]acetamide
CID 2156544
ethyl 2-(4-methoxyphenyl)-4-oxo-1H-quinoline-3-carboxylate
CID 3022167
4-methyl-N-[2-[[2-(4-methylphenyl)-1H-indol-3-yl]sulfanyl]ethyl]-3-nitrobenzamide
CID 4168782
N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]-3,4-dimethylbenzamide
CID 3564325
N-[(4-methoxyphenyl)methyl]-2-(2-nitrophenyl)acetamide
CID 743835
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 3808658
2-(9H-carbazol-2-yl)-N-[(4-methoxyphenyl)methyl]acetamide
CID 163300249
2-[2-(4-methoxyphenyl)-1H-indol-3-yl]acetic acid;piperidine
CID 159500765
2-(5-methoxy-2-phenyl-1H-indol-3-yl)acetic acid
CID 3597167
2-(4-methoxy-3-nitrophenyl)acetic acid;2-(4-methoxyphenyl)acetic acid
CID 69463616
2-(4-methoxyphenyl)-3-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-1H-indole
CID 1144826

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methoxyphenyl)-1H-indol-3-yl]-2-(4-methyl-3-nitrophenyl)ethanone?
The IUPAC name of 1-[2-(4-methoxyphenyl)-1H-indol-3-yl]-2-(4-methyl-3-nitrophenyl)ethanone (CID 11188776) is 1-[2-(4-methoxyphenyl)-1H-indol-3-yl]-2-(4-methyl-3-nitrophenyl)ethanone.
What is the SMILES notation for 1-[2-(4-methoxyphenyl)-1H-indol-3-yl]-2-(4-methyl-3-nitrophenyl)ethanone?
The canonical SMILES for 1-[2-(4-methoxyphenyl)-1H-indol-3-yl]-2-(4-methyl-3-nitrophenyl)ethanone is COc1ccc(-c2[nH]c3ccccc3c2C(=O)Cc2ccc(C)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 1-[2-(4-methoxyphenyl)-1H-indol-3-yl]-2-(4-methyl-3-nitrophenyl)ethanone?
The InChIKey is KSCIIPOYNLVAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O4/c1-15-7-8-16(13-21(15)26(28)29)14-22(27)23-19-5-3-4-6-20(19)25-24(23)17-9-11-18(30-2)12-10-17/h3-13,25H,14H2,1-2H3.
What are the key properties of 1-[2-(4-methoxyphenyl)-1H-indol-3-yl]-2-(4-methyl-3-nitrophenyl)ethanone?
1-[2-(4-methoxyphenyl)-1H-indol-3-yl]-2-(4-methyl-3-nitrophenyl)ethanone has a molecular weight of 400.43 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methoxyphenyl)-1H-indol-3-yl]-2-(4-methyl-3-nitrophenyl)ethanone is sourced from PubChem (CID 11188776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).