5-nitro-3-(1-propyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole;hydrochloride

C16H20ClN3O2 — CID 3066255

IUPAC5-nitro-3-(1-propyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole;hydrochloride
SMILESCCCN1CC=C(c2c[nH]c3ccc([N+](=O)[O-])cc23)CC1.Cl
InChIInChI=1S/C16H19N3O2.ClH/c1-2-7-18-8-5-12(6-9-18)15-11-17-16-4-3-13(19(20)21)10-14(15)16;/h3-5,10-11,17H,2,6-9H2,1H3;1H
InChIKeyFXEDKEZNOJDXPY-UHFFFAOYSA-N
MW321.81 g/mol
LogP4.00
Rot. Bonds4

About 5-nitro-3-(1-propyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole;hydrochloride

5-nitro-3-(1-propyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole;hydrochloride (PubChem CID 3066255) has the molecular formula C16H20ClN3O2 and a molecular weight of 321.81 g/mol. Its IUPAC name is 5-nitro-3-(1-propyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole;hydrochloride.

Molecular Properties

Compound Name5-nitro-3-(1-propyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole;hydrochloride
PubChem CID3066255
Molecular FormulaC16H20ClN3O2
Molecular Weight321.81 g/mol
Exact Mass321.12
IUPAC Name5-nitro-3-(1-propyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole;hydrochloride
SMILESCCCN1CC=C(c2c[nH]c3ccc([N+](=O)[O-])cc23)CC1.Cl
InChIInChI=1S/C16H19N3O2.ClH/c1-2-7-18-8-5-12(6-9-18)15-11-17-16-4-3-13(19(20)21)10-14(15)16;/h3-5,10-11,17H,2,6-9H2,1H3;1H
InChIKeyFXEDKEZNOJDXPY-UHFFFAOYSA-N
XLogP4.00
TPSA62.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.81
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 5-nitro-3-(1-propyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole;hydrochloride?
The IUPAC name of 5-nitro-3-(1-propyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole;hydrochloride (CID 3066255) is 5-nitro-3-(1-propyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole;hydrochloride.
What is the SMILES notation for 5-nitro-3-(1-propyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole;hydrochloride?
The canonical SMILES for 5-nitro-3-(1-propyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole;hydrochloride is CCCN1CC=C(c2c[nH]c3ccc([N+](=O)[O-])cc23)CC1.Cl.
What is the InChIKey of 5-nitro-3-(1-propyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole;hydrochloride?
The InChIKey is FXEDKEZNOJDXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2.ClH/c1-2-7-18-8-5-12(6-9-18)15-11-17-16-4-3-13(19(20)21)10-14(15)16;/h3-5,10-11,17H,2,6-9H2,1H3;1H.
What are the key properties of 5-nitro-3-(1-propyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole;hydrochloride?
5-nitro-3-(1-propyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole;hydrochloride has a molecular weight of 321.81 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-3-(1-propyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole;hydrochloride is sourced from PubChem (CID 3066255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).