3-[(2R)-2-[[5-[(3-nitro-2-pyridinyl)amino]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]propanenitrile

C21H22N6O2 — CID 54486904

IUPAC3-[(2R)-2-[[5-[(3-nitro-2-pyridinyl)amino]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]propanenitrile
SMILESN#CCCN1CCC[C@@H]1Cc1c[nH]c2ccc(Nc3ncccc3[N+](=O)[O-])cc12
InChIInChI=1S/C21H22N6O2/c22-8-3-11-26-10-2-4-17(26)12-15-14-24-19-7-6-16(13-18(15)19)25-21-20(27(28)29)5-1-9-23-21/h1,5-7,9,13-14,17,24H,2-4,10-12H2,(H,23,25)/t17-/m1/s1
InChIKeyXSYJQEZZWSZTPY-QGZVFWFLSA-N
MW390.45 g/mol
LogP4.14
Rot. Bonds7

About 3-[(2R)-2-[[5-[(3-nitro-2-pyridinyl)amino]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]propanenitrile

3-[(2R)-2-[[5-[(3-nitro-2-pyridinyl)amino]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]propanenitrile (PubChem CID 54486904) has the molecular formula C21H22N6O2 and a molecular weight of 390.45 g/mol. Its IUPAC name is 3-[(2R)-2-[[5-[(3-nitro-2-pyridinyl)amino]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[(2R)-2-[[5-[(3-nitro-2-pyridinyl)amino]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]propanenitrile
PubChem CID54486904
Molecular FormulaC21H22N6O2
Molecular Weight390.45 g/mol
Exact Mass390.18
IUPAC Name3-[(2R)-2-[[5-[(3-nitro-2-pyridinyl)amino]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]propanenitrile
SMILESN#CCCN1CCC[C@@H]1Cc1c[nH]c2ccc(Nc3ncccc3[N+](=O)[O-])cc12
InChIInChI=1S/C21H22N6O2/c22-8-3-11-26-10-2-4-17(26)12-15-14-24-19-7-6-16(13-18(15)19)25-21-20(27(28)29)5-1-9-23-21/h1,5-7,9,13-14,17,24H,2-4,10-12H2,(H,23,25)/t17-/m1/s1
InChIKeyXSYJQEZZWSZTPY-QGZVFWFLSA-N
XLogP4.14
TPSA110.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 54.14
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-[(2R)-2-[[5-[(3-nitro-2-pyridinyl)amino]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]propanenitrile?
The IUPAC name of 3-[(2R)-2-[[5-[(3-nitro-2-pyridinyl)amino]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]propanenitrile (CID 54486904) is 3-[(2R)-2-[[5-[(3-nitro-2-pyridinyl)amino]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]propanenitrile.
What is the SMILES notation for 3-[(2R)-2-[[5-[(3-nitro-2-pyridinyl)amino]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]propanenitrile?
The canonical SMILES for 3-[(2R)-2-[[5-[(3-nitro-2-pyridinyl)amino]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]propanenitrile is N#CCCN1CCC[C@@H]1Cc1c[nH]c2ccc(Nc3ncccc3[N+](=O)[O-])cc12.
What is the InChIKey of 3-[(2R)-2-[[5-[(3-nitro-2-pyridinyl)amino]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]propanenitrile?
The InChIKey is XSYJQEZZWSZTPY-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H22N6O2/c22-8-3-11-26-10-2-4-17(26)12-15-14-24-19-7-6-16(13-18(15)19)25-21-20(27(28)29)5-1-9-23-21/h1,5-7,9,13-14,17,24H,2-4,10-12H2,(H,23,25)/t17-/m1/s1.
What are the key properties of 3-[(2R)-2-[[5-[(3-nitro-2-pyridinyl)amino]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]propanenitrile?
3-[(2R)-2-[[5-[(3-nitro-2-pyridinyl)amino]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]propanenitrile has a molecular weight of 390.45 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-[[5-[(3-nitro-2-pyridinyl)amino]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]propanenitrile is sourced from PubChem (CID 54486904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).