[3-(dimethylamino)pyrrolidin-1-yl]-[6-(5-nitro-1H-indol-3-yl)-3-pyridinyl]methanone

C20H21N5O3 — CID 141076280

IUPAC[3-(dimethylamino)pyrrolidin-1-yl]-[6-(5-nitro-1H-indol-3-yl)-3-pyridinyl]methanone
SMILESCN(C)C1CCN(C(=O)c2ccc(-c3c[nH]c4ccc([N+](=O)[O-])cc34)nc2)C1
InChIInChI=1S/C20H21N5O3/c1-23(2)15-7-8-24(12-15)20(26)13-3-5-19(21-10-13)17-11-22-18-6-4-14(25(27)28)9-16(17)18/h3-6,9-11,15,22H,7-8,12H2,1-2H3
InChIKeyBDAGGNJEMQYMIW-UHFFFAOYSA-N
MW379.42 g/mol
LogP2.91
Rot. Bonds4

About [3-(dimethylamino)pyrrolidin-1-yl]-[6-(5-nitro-1H-indol-3-yl)-3-pyridinyl]methanone

[3-(dimethylamino)pyrrolidin-1-yl]-[6-(5-nitro-1H-indol-3-yl)-3-pyridinyl]methanone (PubChem CID 141076280) has the molecular formula C20H21N5O3 and a molecular weight of 379.42 g/mol. Its IUPAC name is [3-(dimethylamino)pyrrolidin-1-yl]-[6-(5-nitro-1H-indol-3-yl)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[3-(dimethylamino)pyrrolidin-1-yl]-[6-(5-nitro-1H-indol-3-yl)-3-pyridinyl]methanone
PubChem CID141076280
Molecular FormulaC20H21N5O3
Molecular Weight379.42 g/mol
Exact Mass379.16
IUPAC Name[3-(dimethylamino)pyrrolidin-1-yl]-[6-(5-nitro-1H-indol-3-yl)-3-pyridinyl]methanone
SMILESCN(C)C1CCN(C(=O)c2ccc(-c3c[nH]c4ccc([N+](=O)[O-])cc34)nc2)C1
InChIInChI=1S/C20H21N5O3/c1-23(2)15-7-8-24(12-15)20(26)13-3-5-19(21-10-13)17-11-22-18-6-4-14(25(27)28)9-16(17)18/h3-6,9-11,15,22H,7-8,12H2,1-2H3
InChIKeyBDAGGNJEMQYMIW-UHFFFAOYSA-N
XLogP2.91
TPSA95.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(dimethylamino)pyrrolidin-1-yl]-[6-(5-nitro-1H-indol-3-yl)-3-pyridinyl]methanone?
The IUPAC name of [3-(dimethylamino)pyrrolidin-1-yl]-[6-(5-nitro-1H-indol-3-yl)-3-pyridinyl]methanone (CID 141076280) is [3-(dimethylamino)pyrrolidin-1-yl]-[6-(5-nitro-1H-indol-3-yl)-3-pyridinyl]methanone.
What is the SMILES notation for [3-(dimethylamino)pyrrolidin-1-yl]-[6-(5-nitro-1H-indol-3-yl)-3-pyridinyl]methanone?
The canonical SMILES for [3-(dimethylamino)pyrrolidin-1-yl]-[6-(5-nitro-1H-indol-3-yl)-3-pyridinyl]methanone is CN(C)C1CCN(C(=O)c2ccc(-c3c[nH]c4ccc([N+](=O)[O-])cc34)nc2)C1.
What is the InChIKey of [3-(dimethylamino)pyrrolidin-1-yl]-[6-(5-nitro-1H-indol-3-yl)-3-pyridinyl]methanone?
The InChIKey is BDAGGNJEMQYMIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3/c1-23(2)15-7-8-24(12-15)20(26)13-3-5-19(21-10-13)17-11-22-18-6-4-14(25(27)28)9-16(17)18/h3-6,9-11,15,22H,7-8,12H2,1-2H3.
What are the key properties of [3-(dimethylamino)pyrrolidin-1-yl]-[6-(5-nitro-1H-indol-3-yl)-3-pyridinyl]methanone?
[3-(dimethylamino)pyrrolidin-1-yl]-[6-(5-nitro-1H-indol-3-yl)-3-pyridinyl]methanone has a molecular weight of 379.42 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dimethylamino)pyrrolidin-1-yl]-[6-(5-nitro-1H-indol-3-yl)-3-pyridinyl]methanone is sourced from PubChem (CID 141076280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).