methyl 3-(2-nitroethyl)-1-(3-pyridin-3-ylpropyl)indole-5-carboxylate

C20H21N3O4 — CID 139692050

IUPACmethyl 3-(2-nitroethyl)-1-(3-pyridin-3-ylpropyl)indole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)c(CC[N+](=O)[O-])cn2CCCc1cccnc1
InChIInChI=1S/C20H21N3O4/c1-27-20(24)16-6-7-19-18(12-16)17(8-11-23(25)26)14-22(19)10-3-5-15-4-2-9-21-13-15/h2,4,6-7,9,12-14H,3,5,8,10-11H2,1H3
InChIKeyLZVFQHIOXITWFB-UHFFFAOYSA-N
MW367.41 g/mol
LogP3.27
Rot. Bonds8

About methyl 3-(2-nitroethyl)-1-(3-pyridin-3-ylpropyl)indole-5-carboxylate

methyl 3-(2-nitroethyl)-1-(3-pyridin-3-ylpropyl)indole-5-carboxylate (PubChem CID 139692050) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is methyl 3-(2-nitroethyl)-1-(3-pyridin-3-ylpropyl)indole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2-nitroethyl)-1-(3-pyridin-3-ylpropyl)indole-5-carboxylate
PubChem CID139692050
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC Namemethyl 3-(2-nitroethyl)-1-(3-pyridin-3-ylpropyl)indole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)c(CC[N+](=O)[O-])cn2CCCc1cccnc1
InChIInChI=1S/C20H21N3O4/c1-27-20(24)16-6-7-19-18(12-16)17(8-11-23(25)26)14-22(19)10-3-5-15-4-2-9-21-13-15/h2,4,6-7,9,12-14H,3,5,8,10-11H2,1H3
InChIKeyLZVFQHIOXITWFB-UHFFFAOYSA-N
XLogP3.27
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 53.27
H-Bond Donors ≤ 50
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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Related Compounds

methyl 1-(2-cyanoethyl)-3-(2-phenylethyl)indole-5-carboxylate
CID 139537377
methyl 4-(2-pyridin-3-ylethyl)benzoate
CID 19419104
methyl 1-methyl-2,4-dioxo-3-(pyridin-3-ylmethyl)quinazoline-6-carboxylate
CID 174470959
dimethyl 2-[(2-pyridin-3-ylacetyl)amino]benzene-1,4-dicarboxylate
CID 110697209
methyl 1-(pyridin-3-ylmethyl)indazole-6-carboxylate
CID 169187998
(E)-3-[1-(3-methoxy-3-oxopropyl)-3-(pyridin-3-ylmethyl)indol-5-yl]prop-2-enoate
CID 18926531
tert-butyl 3-[1-(3-methoxy-3-oxopropyl)-3-(pyridin-3-ylmethyl)indol-5-yl]propanoate
CID 18926564
methyl 4-chloro-3-[[2-(pyridin-3-ylmethylsulfanyl)acetyl]amino]benzoate
CID 55669322
methyl 2-(3-pyridin-3-ylpropanoyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 32757949
methyl 4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]benzoate
CID 19572760
methyl 3-bromo-1-methylindazole-6-carboxylate;methyl pyridine-3-carboxylate
CID 175951142
methyl 4-methyl-3-(2-pyridin-3-ylethylsulfamoyl)benzoate
CID 37265699

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-nitroethyl)-1-(3-pyridin-3-ylpropyl)indole-5-carboxylate?
The IUPAC name of methyl 3-(2-nitroethyl)-1-(3-pyridin-3-ylpropyl)indole-5-carboxylate (CID 139692050) is methyl 3-(2-nitroethyl)-1-(3-pyridin-3-ylpropyl)indole-5-carboxylate.
What is the SMILES notation for methyl 3-(2-nitroethyl)-1-(3-pyridin-3-ylpropyl)indole-5-carboxylate?
The canonical SMILES for methyl 3-(2-nitroethyl)-1-(3-pyridin-3-ylpropyl)indole-5-carboxylate is COC(=O)c1ccc2c(c1)c(CC[N+](=O)[O-])cn2CCCc1cccnc1.
What is the InChIKey of methyl 3-(2-nitroethyl)-1-(3-pyridin-3-ylpropyl)indole-5-carboxylate?
The InChIKey is LZVFQHIOXITWFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4/c1-27-20(24)16-6-7-19-18(12-16)17(8-11-23(25)26)14-22(19)10-3-5-15-4-2-9-21-13-15/h2,4,6-7,9,12-14H,3,5,8,10-11H2,1H3.
What are the key properties of methyl 3-(2-nitroethyl)-1-(3-pyridin-3-ylpropyl)indole-5-carboxylate?
methyl 3-(2-nitroethyl)-1-(3-pyridin-3-ylpropyl)indole-5-carboxylate has a molecular weight of 367.41 g/mol, XLogP of 3.27, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-nitroethyl)-1-(3-pyridin-3-ylpropyl)indole-5-carboxylate is sourced from PubChem (CID 139692050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).