2-[4-(1-methylindol-3-yl)-3-(1-methyl-6-nitroindol-3-yl)-1H-pyrrol-2-yl]-2-oxoacetaldehyde

C24H18N4O4 — CID 174692319

IUPAC2-[4-(1-methylindol-3-yl)-3-(1-methyl-6-nitroindol-3-yl)-1H-pyrrol-2-yl]-2-oxoacetaldehyde
SMILESCn1cc(-c2c[nH]c(C(=O)C=O)c2-c2cn(C)c3cc([N+](=O)[O-])ccc23)c2ccccc21
InChIInChI=1S/C24H18N4O4/c1-26-11-18(15-5-3-4-6-20(15)26)17-10-25-24(22(30)13-29)23(17)19-12-27(2)21-9-14(28(31)32)7-8-16(19)21/h3-13,25H,1-2H3
InChIKeyQHJMKVPAPXVFLI-UHFFFAOYSA-N
MW426.43 g/mol
LogP4.62
Rot. Bonds5

About 2-[4-(1-methylindol-3-yl)-3-(1-methyl-6-nitroindol-3-yl)-1H-pyrrol-2-yl]-2-oxoacetaldehyde

2-[4-(1-methylindol-3-yl)-3-(1-methyl-6-nitroindol-3-yl)-1H-pyrrol-2-yl]-2-oxoacetaldehyde (PubChem CID 174692319) has the molecular formula C24H18N4O4 and a molecular weight of 426.43 g/mol. Its IUPAC name is 2-[4-(1-methylindol-3-yl)-3-(1-methyl-6-nitroindol-3-yl)-1H-pyrrol-2-yl]-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-[4-(1-methylindol-3-yl)-3-(1-methyl-6-nitroindol-3-yl)-1H-pyrrol-2-yl]-2-oxoacetaldehyde
PubChem CID174692319
Molecular FormulaC24H18N4O4
Molecular Weight426.43 g/mol
Exact Mass426.13
IUPAC Name2-[4-(1-methylindol-3-yl)-3-(1-methyl-6-nitroindol-3-yl)-1H-pyrrol-2-yl]-2-oxoacetaldehyde
SMILESCn1cc(-c2c[nH]c(C(=O)C=O)c2-c2cn(C)c3cc([N+](=O)[O-])ccc23)c2ccccc21
InChIInChI=1S/C24H18N4O4/c1-26-11-18(15-5-3-4-6-20(15)26)17-10-25-24(22(30)13-29)23(17)19-12-27(2)21-9-14(28(31)32)7-8-16(19)21/h3-13,25H,1-2H3
InChIKeyQHJMKVPAPXVFLI-UHFFFAOYSA-N
XLogP4.62
TPSA102.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.43
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1H-pyrrole-2,5-dione, 3-(1-methyl-1H-indol-3-yl)-4-(1-methyl-6-nitro-1H-indol-3-yl)-
CID 5327686
3-(1-methyl-1H-indol-3-yl)-4-(1-methyl-4-nitro-1H-indol-3-yl)-2,5-dihydro-1H-pyrrole-2,5-dione
CID 5327697
N-(4-methylphenyl)-2-(6-nitro-1H-indol-3-yl)-2-oxoacetamide
CID 54771802
Wakayin
CID 9973710
Trisindolal
CID 156581345
2-(6-Nitro-1h-indol-3-yl)-2-phenylindolin-3-one
CID 146171521
3-(6-fluoro-1-methyl-1H-indol-3-yl)-4-(1-methyl-6-nitro-1H-indol-3-yl)-pyrrole-2,5-dione
CID 15513664
3-(4-Fluoro-1-methyl-1H-indol-3-yl)-4-(1-methyl-6-nitro-1H-indol-3-yl)-pyrrole-2,5-dione
CID 15513677
5-fluoro-N-[(5S)-5-[4-(1H-indol-3-yl)butanoylamino]-6-oxotetradecyl]-2,4-dinitrobenzamide
CID 130464386
1,5-difluoro-2,4-bis(6-nitro-1H-indol-3-yl)pentan-3-one
CID 151809049
1-(1-benzyl-6-nitroindol-3-yl)-2,2,2-trifluoroethanone;2,2,2-trifluoro-1-(6-nitro-1H-indol-3-yl)ethanone
CID 157286005
6-nitro-1H-indole;2,2,2-trifluoro-1-(6-nitro-1H-indol-3-yl)ethanone
CID 159616809

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-methylindol-3-yl)-3-(1-methyl-6-nitroindol-3-yl)-1H-pyrrol-2-yl]-2-oxoacetaldehyde?
The IUPAC name of 2-[4-(1-methylindol-3-yl)-3-(1-methyl-6-nitroindol-3-yl)-1H-pyrrol-2-yl]-2-oxoacetaldehyde (CID 174692319) is 2-[4-(1-methylindol-3-yl)-3-(1-methyl-6-nitroindol-3-yl)-1H-pyrrol-2-yl]-2-oxoacetaldehyde.
What is the SMILES notation for 2-[4-(1-methylindol-3-yl)-3-(1-methyl-6-nitroindol-3-yl)-1H-pyrrol-2-yl]-2-oxoacetaldehyde?
The canonical SMILES for 2-[4-(1-methylindol-3-yl)-3-(1-methyl-6-nitroindol-3-yl)-1H-pyrrol-2-yl]-2-oxoacetaldehyde is Cn1cc(-c2c[nH]c(C(=O)C=O)c2-c2cn(C)c3cc([N+](=O)[O-])ccc23)c2ccccc21.
What is the InChIKey of 2-[4-(1-methylindol-3-yl)-3-(1-methyl-6-nitroindol-3-yl)-1H-pyrrol-2-yl]-2-oxoacetaldehyde?
The InChIKey is QHJMKVPAPXVFLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O4/c1-26-11-18(15-5-3-4-6-20(15)26)17-10-25-24(22(30)13-29)23(17)19-12-27(2)21-9-14(28(31)32)7-8-16(19)21/h3-13,25H,1-2H3.
What are the key properties of 2-[4-(1-methylindol-3-yl)-3-(1-methyl-6-nitroindol-3-yl)-1H-pyrrol-2-yl]-2-oxoacetaldehyde?
2-[4-(1-methylindol-3-yl)-3-(1-methyl-6-nitroindol-3-yl)-1H-pyrrol-2-yl]-2-oxoacetaldehyde has a molecular weight of 426.43 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-methylindol-3-yl)-3-(1-methyl-6-nitroindol-3-yl)-1H-pyrrol-2-yl]-2-oxoacetaldehyde is sourced from PubChem (CID 174692319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).