3-[2-(3-methoxyphenyl)-6-nitro-1H-indol-3-yl]-1H-quinoline-2,4-dione

C24H17N3O5 — CID 146001362

IUPAC3-[2-(3-methoxyphenyl)-6-nitro-1H-indol-3-yl]-1H-quinoline-2,4-dione
SMILESCOc1cccc(-c2[nH]c3cc([N+](=O)[O-])ccc3c2C2C(=O)Nc3ccccc3C2=O)c1
InChIInChI=1S/C24H17N3O5/c1-32-15-6-4-5-13(11-15)22-20(16-10-9-14(27(30)31)12-19(16)25-22)21-23(28)17-7-2-3-8-18(17)26-24(21)29/h2-12,21,25H,1H3,(H,26,29)
InChIKeyAKBNHUVAIBZBSG-UHFFFAOYSA-N
MW427.42 g/mol
LogP4.67
Rot. Bonds4

About 3-[2-(3-methoxyphenyl)-6-nitro-1H-indol-3-yl]-1H-quinoline-2,4-dione

3-[2-(3-methoxyphenyl)-6-nitro-1H-indol-3-yl]-1H-quinoline-2,4-dione (PubChem CID 146001362) has the molecular formula C24H17N3O5 and a molecular weight of 427.42 g/mol. Its IUPAC name is 3-[2-(3-methoxyphenyl)-6-nitro-1H-indol-3-yl]-1H-quinoline-2,4-dione.

Molecular Properties

Compound Name3-[2-(3-methoxyphenyl)-6-nitro-1H-indol-3-yl]-1H-quinoline-2,4-dione
PubChem CID146001362
Molecular FormulaC24H17N3O5
Molecular Weight427.42 g/mol
Exact Mass427.12
IUPAC Name3-[2-(3-methoxyphenyl)-6-nitro-1H-indol-3-yl]-1H-quinoline-2,4-dione
SMILESCOc1cccc(-c2[nH]c3cc([N+](=O)[O-])ccc3c2C2C(=O)Nc3ccccc3C2=O)c1
InChIInChI=1S/C24H17N3O5/c1-32-15-6-4-5-13(11-15)22-20(16-10-9-14(27(30)31)12-19(16)25-22)21-23(28)17-7-2-3-8-18(17)26-24(21)29/h2-12,21,25H,1H3,(H,26,29)
InChIKeyAKBNHUVAIBZBSG-UHFFFAOYSA-N
XLogP4.67
TPSA114.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.42
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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

6-(3-methoxyphenyl)-1,3-dimethyl-5-(2-oxo-1,3-dihydroindol-3-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione
CID 50751517
2-(3-methoxyphenyl)-1-methyl-4-nitrobenzene
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2,7-bis(3-methoxyphenyl)-9H-carbazole
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(3S)-3-[2-(3-methoxyphenyl)-1H-indol-3-yl]-2-propyl-3H-isoindol-1-one
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5-(3-methoxyphenyl)-3-propan-2-yl-1,3-dihydro-1,4-benzodiazepin-2-one
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(3R)-3-[2-(3-methoxyphenyl)-1H-indol-3-yl]-2-[(1S)-1-phenylethyl]-3H-isoindol-1-one
CID 41031820
2-(3-methoxyphenyl)-7-nitro-4,9-dihydrofuro[3,2-b]quinoxalin-3-one
CID 3309591
3-(4-nitrophenyl)-1,3-dihydroindol-2-one
CID 112758281
2-(3,5-dimethoxyphenyl)-5-(2-methoxy-5-nitrophenyl)-4-phenyl-1H-imidazole
CID 3135745
1-methoxy-3-nitrobenzene;molecular nitrogen;hydrochloride
CID 173306835
4-methoxy-2-(4-nitrophenoxy)-1-phenylbenzene
CID 155192060

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-methoxyphenyl)-6-nitro-1H-indol-3-yl]-1H-quinoline-2,4-dione?
The IUPAC name of 3-[2-(3-methoxyphenyl)-6-nitro-1H-indol-3-yl]-1H-quinoline-2,4-dione (CID 146001362) is 3-[2-(3-methoxyphenyl)-6-nitro-1H-indol-3-yl]-1H-quinoline-2,4-dione.
What is the SMILES notation for 3-[2-(3-methoxyphenyl)-6-nitro-1H-indol-3-yl]-1H-quinoline-2,4-dione?
The canonical SMILES for 3-[2-(3-methoxyphenyl)-6-nitro-1H-indol-3-yl]-1H-quinoline-2,4-dione is COc1cccc(-c2[nH]c3cc([N+](=O)[O-])ccc3c2C2C(=O)Nc3ccccc3C2=O)c1.
What is the InChIKey of 3-[2-(3-methoxyphenyl)-6-nitro-1H-indol-3-yl]-1H-quinoline-2,4-dione?
The InChIKey is AKBNHUVAIBZBSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N3O5/c1-32-15-6-4-5-13(11-15)22-20(16-10-9-14(27(30)31)12-19(16)25-22)21-23(28)17-7-2-3-8-18(17)26-24(21)29/h2-12,21,25H,1H3,(H,26,29).
What are the key properties of 3-[2-(3-methoxyphenyl)-6-nitro-1H-indol-3-yl]-1H-quinoline-2,4-dione?
3-[2-(3-methoxyphenyl)-6-nitro-1H-indol-3-yl]-1H-quinoline-2,4-dione has a molecular weight of 427.42 g/mol, XLogP of 4.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-methoxyphenyl)-6-nitro-1H-indol-3-yl]-1H-quinoline-2,4-dione is sourced from PubChem (CID 146001362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).