3-[[5-[(6-methoxy-3-nitro-2-pyridinyl)amino]-1H-indol-3-yl]methyl]-1-methylpyrrolidin-2-one

C20H21N5O4 — CID 54122287

IUPAC3-[[5-[(6-methoxy-3-nitro-2-pyridinyl)amino]-1H-indol-3-yl]methyl]-1-methylpyrrolidin-2-one
SMILESCOc1ccc([N+](=O)[O-])c(Nc2ccc3[nH]cc(CC4CCN(C)C4=O)c3c2)n1
InChIInChI=1S/C20H21N5O4/c1-24-8-7-12(20(24)26)9-13-11-21-16-4-3-14(10-15(13)16)22-19-17(25(27)28)5-6-18(23-19)29-2/h3-6,10-12,21H,7-9H2,1-2H3,(H,22,23)
InChIKeyNOOAYIDOIDFOLL-UHFFFAOYSA-N
MW395.42 g/mol
LogP3.24
Rot. Bonds6

About 3-[[5-[(6-methoxy-3-nitro-2-pyridinyl)amino]-1H-indol-3-yl]methyl]-1-methylpyrrolidin-2-one

3-[[5-[(6-methoxy-3-nitro-2-pyridinyl)amino]-1H-indol-3-yl]methyl]-1-methylpyrrolidin-2-one (PubChem CID 54122287) has the molecular formula C20H21N5O4 and a molecular weight of 395.42 g/mol. Its IUPAC name is 3-[[5-[(6-methoxy-3-nitro-2-pyridinyl)amino]-1H-indol-3-yl]methyl]-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name3-[[5-[(6-methoxy-3-nitro-2-pyridinyl)amino]-1H-indol-3-yl]methyl]-1-methylpyrrolidin-2-one
PubChem CID54122287
Molecular FormulaC20H21N5O4
Molecular Weight395.42 g/mol
Exact Mass395.16
IUPAC Name3-[[5-[(6-methoxy-3-nitro-2-pyridinyl)amino]-1H-indol-3-yl]methyl]-1-methylpyrrolidin-2-one
SMILESCOc1ccc([N+](=O)[O-])c(Nc2ccc3[nH]cc(CC4CCN(C)C4=O)c3c2)n1
InChIInChI=1S/C20H21N5O4/c1-24-8-7-12(20(24)26)9-13-11-21-16-4-3-14(10-15(13)16)22-19-17(25(27)28)5-6-18(23-19)29-2/h3-6,10-12,21H,7-9H2,1-2H3,(H,22,23)
InChIKeyNOOAYIDOIDFOLL-UHFFFAOYSA-N
XLogP3.24
TPSA113.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(6-methoxy-3-nitro-2-pyridinyl)amino]-1H-indol-3-yl]methyl]-1-methylpyrrolidin-2-one?
The IUPAC name of 3-[[5-[(6-methoxy-3-nitro-2-pyridinyl)amino]-1H-indol-3-yl]methyl]-1-methylpyrrolidin-2-one (CID 54122287) is 3-[[5-[(6-methoxy-3-nitro-2-pyridinyl)amino]-1H-indol-3-yl]methyl]-1-methylpyrrolidin-2-one.
What is the SMILES notation for 3-[[5-[(6-methoxy-3-nitro-2-pyridinyl)amino]-1H-indol-3-yl]methyl]-1-methylpyrrolidin-2-one?
The canonical SMILES for 3-[[5-[(6-methoxy-3-nitro-2-pyridinyl)amino]-1H-indol-3-yl]methyl]-1-methylpyrrolidin-2-one is COc1ccc([N+](=O)[O-])c(Nc2ccc3[nH]cc(CC4CCN(C)C4=O)c3c2)n1.
What is the InChIKey of 3-[[5-[(6-methoxy-3-nitro-2-pyridinyl)amino]-1H-indol-3-yl]methyl]-1-methylpyrrolidin-2-one?
The InChIKey is NOOAYIDOIDFOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O4/c1-24-8-7-12(20(24)26)9-13-11-21-16-4-3-14(10-15(13)16)22-19-17(25(27)28)5-6-18(23-19)29-2/h3-6,10-12,21H,7-9H2,1-2H3,(H,22,23).
What are the key properties of 3-[[5-[(6-methoxy-3-nitro-2-pyridinyl)amino]-1H-indol-3-yl]methyl]-1-methylpyrrolidin-2-one?
3-[[5-[(6-methoxy-3-nitro-2-pyridinyl)amino]-1H-indol-3-yl]methyl]-1-methylpyrrolidin-2-one has a molecular weight of 395.42 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[(6-methoxy-3-nitro-2-pyridinyl)amino]-1H-indol-3-yl]methyl]-1-methylpyrrolidin-2-one is sourced from PubChem (CID 54122287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).