N-[3-(4,6-dimethoxy-1H-indol-2-yl)propyl]-3-nitropyridin-4-amine

C18H20N4O4 — CID 166208254

IUPACN-[3-(4,6-dimethoxy-1H-indol-2-yl)propyl]-3-nitropyridin-4-amine
SMILESCOc1cc(OC)c2cc(CCCNc3ccncc3[N+](=O)[O-])[nH]c2c1
InChIInChI=1S/C18H20N4O4/c1-25-13-9-16-14(18(10-13)26-2)8-12(21-16)4-3-6-20-15-5-7-19-11-17(15)22(23)24/h5,7-11,21H,3-4,6H2,1-2H3,(H,19,20)
InChIKeyOPEUWSKRPGEDQB-UHFFFAOYSA-N
MW356.38 g/mol
LogP3.53
Rot. Bonds8

About N-[3-(4,6-dimethoxy-1H-indol-2-yl)propyl]-3-nitropyridin-4-amine

N-[3-(4,6-dimethoxy-1H-indol-2-yl)propyl]-3-nitropyridin-4-amine (PubChem CID 166208254) has the molecular formula C18H20N4O4 and a molecular weight of 356.38 g/mol. Its IUPAC name is N-[3-(4,6-dimethoxy-1H-indol-2-yl)propyl]-3-nitropyridin-4-amine.

Molecular Properties

Compound NameN-[3-(4,6-dimethoxy-1H-indol-2-yl)propyl]-3-nitropyridin-4-amine
PubChem CID166208254
Molecular FormulaC18H20N4O4
Molecular Weight356.38 g/mol
Exact Mass356.15
IUPAC NameN-[3-(4,6-dimethoxy-1H-indol-2-yl)propyl]-3-nitropyridin-4-amine
SMILESCOc1cc(OC)c2cc(CCCNc3ccncc3[N+](=O)[O-])[nH]c2c1
InChIInChI=1S/C18H20N4O4/c1-25-13-9-16-14(18(10-13)26-2)8-12(21-16)4-3-6-20-15-5-7-19-11-17(15)22(23)24/h5,7-11,21H,3-4,6H2,1-2H3,(H,19,20)
InChIKeyOPEUWSKRPGEDQB-UHFFFAOYSA-N
XLogP3.53
TPSA102.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[3-(4,6-dimethoxy-1H-indol-2-yl)propylamino]pyridine-3-carbonitrile
CID 133347945
6-[(3-nitro-4-pyridinyl)amino]hexan-1-ol
CID 103918222
N-(8-hexoxyoctyl)-3-nitropyridin-4-amine
CID 90319518
4-[(3-nitro-4-pyridinyl)amino]butan-1-ol
CID 19864513
N-(5-methylhexyl)-3-nitropyridin-4-amine
CID 79003361
4-[3-(4,6-dimethoxy-1H-indol-2-yl)propylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
CID 133347972
N-[2-(1H-imidazol-5-yl)ethyl]-3-nitropyridin-4-amine
CID 65232136
N-(2-butoxyethyl)-3-nitropyridin-4-amine
CID 61175883
N-(4-methoxy-2-methylphenyl)-3-nitropyridin-4-amine
CID 161454492
N-(4-methoxy-2-methylphenyl)-3-nitropyridin-4-amine
CID 90117018
N-[2-(3-methylphenyl)ethyl]-3-nitropyridin-4-amine
CID 55062133
N-[3-(4-methylpiperazin-1-yl)propyl]-3-nitropyridin-4-amine
CID 134098351

Frequently Asked Questions

What is the IUPAC name of N-[3-(4,6-dimethoxy-1H-indol-2-yl)propyl]-3-nitropyridin-4-amine?
The IUPAC name of N-[3-(4,6-dimethoxy-1H-indol-2-yl)propyl]-3-nitropyridin-4-amine (CID 166208254) is N-[3-(4,6-dimethoxy-1H-indol-2-yl)propyl]-3-nitropyridin-4-amine.
What is the SMILES notation for N-[3-(4,6-dimethoxy-1H-indol-2-yl)propyl]-3-nitropyridin-4-amine?
The canonical SMILES for N-[3-(4,6-dimethoxy-1H-indol-2-yl)propyl]-3-nitropyridin-4-amine is COc1cc(OC)c2cc(CCCNc3ccncc3[N+](=O)[O-])[nH]c2c1.
What is the InChIKey of N-[3-(4,6-dimethoxy-1H-indol-2-yl)propyl]-3-nitropyridin-4-amine?
The InChIKey is OPEUWSKRPGEDQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O4/c1-25-13-9-16-14(18(10-13)26-2)8-12(21-16)4-3-6-20-15-5-7-19-11-17(15)22(23)24/h5,7-11,21H,3-4,6H2,1-2H3,(H,19,20).
What are the key properties of N-[3-(4,6-dimethoxy-1H-indol-2-yl)propyl]-3-nitropyridin-4-amine?
N-[3-(4,6-dimethoxy-1H-indol-2-yl)propyl]-3-nitropyridin-4-amine has a molecular weight of 356.38 g/mol, XLogP of 3.53, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4,6-dimethoxy-1H-indol-2-yl)propyl]-3-nitropyridin-4-amine is sourced from PubChem (CID 166208254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).