3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-N-(3-nitro-2-pyridinyl)-1H-indol-5-amine

C19H21N5O2 — CID 5487088

IUPAC3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-N-(3-nitro-2-pyridinyl)-1H-indol-5-amine
SMILESCN1CCC[C@@H]1Cc1c[nH]c2ccc(Nc3ncccc3[N+](=O)[O-])cc12
InChIInChI=1S/C19H21N5O2/c1-23-9-3-4-15(23)10-13-12-21-17-7-6-14(11-16(13)17)22-19-18(24(25)26)5-2-8-20-19/h2,5-8,11-12,15,21H,3-4,9-10H2,1H3,(H,20,22)/t15-/m1/s1
InChIKeyYPFIYPNOWVPAPR-OAHLLOKOSA-N
MW351.41 g/mol
LogP3.85
Rot. Bonds5

About 3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-N-(3-nitro-2-pyridinyl)-1H-indol-5-amine

3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-N-(3-nitro-2-pyridinyl)-1H-indol-5-amine (PubChem CID 5487088) has the molecular formula C19H21N5O2 and a molecular weight of 351.41 g/mol. Its IUPAC name is 3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-N-(3-nitro-2-pyridinyl)-1H-indol-5-amine.

Molecular Properties

Compound Name3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-N-(3-nitro-2-pyridinyl)-1H-indol-5-amine
PubChem CID5487088
Molecular FormulaC19H21N5O2
Molecular Weight351.41 g/mol
Exact Mass351.17
IUPAC Name3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-N-(3-nitro-2-pyridinyl)-1H-indol-5-amine
SMILESCN1CCC[C@@H]1Cc1c[nH]c2ccc(Nc3ncccc3[N+](=O)[O-])cc12
InChIInChI=1S/C19H21N5O2/c1-23-9-3-4-15(23)10-13-12-21-17-7-6-14(11-16(13)17)22-19-18(24(25)26)5-2-8-20-19/h2,5-8,11-12,15,21H,3-4,9-10H2,1H3,(H,20,22)/t15-/m1/s1
InChIKeyYPFIYPNOWVPAPR-OAHLLOKOSA-N
XLogP3.85
TPSA87.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 53.85
H-Bond Donors ≤ 52
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-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-N-(3-nitro-2-pyridinyl)-1H-indol-5-amine?
The IUPAC name of 3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-N-(3-nitro-2-pyridinyl)-1H-indol-5-amine (CID 5487088) is 3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-N-(3-nitro-2-pyridinyl)-1H-indol-5-amine.
What is the SMILES notation for 3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-N-(3-nitro-2-pyridinyl)-1H-indol-5-amine?
The canonical SMILES for 3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-N-(3-nitro-2-pyridinyl)-1H-indol-5-amine is CN1CCC[C@@H]1Cc1c[nH]c2ccc(Nc3ncccc3[N+](=O)[O-])cc12.
What is the InChIKey of 3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-N-(3-nitro-2-pyridinyl)-1H-indol-5-amine?
The InChIKey is YPFIYPNOWVPAPR-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H21N5O2/c1-23-9-3-4-15(23)10-13-12-21-17-7-6-14(11-16(13)17)22-19-18(24(25)26)5-2-8-20-19/h2,5-8,11-12,15,21H,3-4,9-10H2,1H3,(H,20,22)/t15-/m1/s1.
What are the key properties of 3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-N-(3-nitro-2-pyridinyl)-1H-indol-5-amine?
3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-N-(3-nitro-2-pyridinyl)-1H-indol-5-amine has a molecular weight of 351.41 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-N-(3-nitro-2-pyridinyl)-1H-indol-5-amine is sourced from PubChem (CID 5487088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).