(3,5-dimethoxyphenyl)-[6-(2-methyl-6-nitroanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone

C23H20N4O5 — CID 146271564

IUPAC(3,5-dimethoxyphenyl)-[6-(2-methyl-6-nitroanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
SMILESCOc1cc(OC)cc(C(=O)c2c[nH]c3nc(Nc4c(C)cccc4[N+](=O)[O-])ccc23)c1
InChIInChI=1S/C23H20N4O5/c1-13-5-4-6-19(27(29)30)21(13)25-20-8-7-17-18(12-24-23(17)26-20)22(28)14-9-15(31-2)11-16(10-14)32-3/h4-12H,1-3H3,(H2,24,25,26)
InChIKeyZQEMNMUUSOJAHB-UHFFFAOYSA-N
MW432.44 g/mol
LogP4.77
Rot. Bonds7

About (3,5-dimethoxyphenyl)-[6-(2-methyl-6-nitroanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone

(3,5-dimethoxyphenyl)-[6-(2-methyl-6-nitroanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone (PubChem CID 146271564) has the molecular formula C23H20N4O5 and a molecular weight of 432.44 g/mol. Its IUPAC name is (3,5-dimethoxyphenyl)-[6-(2-methyl-6-nitroanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone.

Molecular Properties

Compound Name(3,5-dimethoxyphenyl)-[6-(2-methyl-6-nitroanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
PubChem CID146271564
Molecular FormulaC23H20N4O5
Molecular Weight432.44 g/mol
Exact Mass432.14
IUPAC Name(3,5-dimethoxyphenyl)-[6-(2-methyl-6-nitroanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
SMILESCOc1cc(OC)cc(C(=O)c2c[nH]c3nc(Nc4c(C)cccc4[N+](=O)[O-])ccc23)c1
InChIInChI=1S/C23H20N4O5/c1-13-5-4-6-19(27(29)30)21(13)25-20-8-7-17-18(12-24-23(17)26-20)22(28)14-9-15(31-2)11-16(10-14)32-3/h4-12H,1-3H3,(H2,24,25,26)
InChIKeyZQEMNMUUSOJAHB-UHFFFAOYSA-N
XLogP4.77
TPSA119.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.44
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of (3,5-dimethoxyphenyl)-[6-(2-methyl-6-nitroanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The IUPAC name of (3,5-dimethoxyphenyl)-[6-(2-methyl-6-nitroanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone (CID 146271564) is (3,5-dimethoxyphenyl)-[6-(2-methyl-6-nitroanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone.
What is the SMILES notation for (3,5-dimethoxyphenyl)-[6-(2-methyl-6-nitroanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The canonical SMILES for (3,5-dimethoxyphenyl)-[6-(2-methyl-6-nitroanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone is COc1cc(OC)cc(C(=O)c2c[nH]c3nc(Nc4c(C)cccc4[N+](=O)[O-])ccc23)c1.
What is the InChIKey of (3,5-dimethoxyphenyl)-[6-(2-methyl-6-nitroanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The InChIKey is ZQEMNMUUSOJAHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O5/c1-13-5-4-6-19(27(29)30)21(13)25-20-8-7-17-18(12-24-23(17)26-20)22(28)14-9-15(31-2)11-16(10-14)32-3/h4-12H,1-3H3,(H2,24,25,26).
What are the key properties of (3,5-dimethoxyphenyl)-[6-(2-methyl-6-nitroanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
(3,5-dimethoxyphenyl)-[6-(2-methyl-6-nitroanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone has a molecular weight of 432.44 g/mol, XLogP of 4.77, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethoxyphenyl)-[6-(2-methyl-6-nitroanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone is sourced from PubChem (CID 146271564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).