[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate

C21H27N3O6 — CID 7261922

IUPAC[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
SMILESCOCCCn1c(C)cc(C(=O)COC(=O)c2ccc(N(C)C)c([N+](=O)[O-])c2)c1C
InChIInChI=1S/C21H27N3O6/c1-14-11-17(15(2)23(14)9-6-10-29-5)20(25)13-30-21(26)16-7-8-18(22(3)4)19(12-16)24(27)28/h7-8,11-12H,6,9-10,13H2,1-5H3
InChIKeyLTOFTPMGVVXBRB-UHFFFAOYSA-N
MW417.46 g/mol
LogP3.16
Rot. Bonds10

About [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate

[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate (PubChem CID 7261922) has the molecular formula C21H27N3O6 and a molecular weight of 417.46 g/mol. Its IUPAC name is [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate.

Molecular Properties

Compound Name[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
PubChem CID7261922
Molecular FormulaC21H27N3O6
Molecular Weight417.46 g/mol
Exact Mass417.19
IUPAC Name[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
SMILESCOCCCn1c(C)cc(C(=O)COC(=O)c2ccc(N(C)C)c([N+](=O)[O-])c2)c1C
InChIInChI=1S/C21H27N3O6/c1-14-11-17(15(2)23(14)9-6-10-29-5)20(25)13-30-21(26)16-7-8-18(22(3)4)19(12-16)24(27)28/h7-8,11-12H,6,9-10,13H2,1-5H3
InChIKeyLTOFTPMGVVXBRB-UHFFFAOYSA-N
XLogP3.16
TPSA103.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] naphthalene-2-carboxylate
CID 7698318
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(methoxymethyl)benzoate
CID 55386078
[2-[1-(3-methoxy-3-oxopropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 7759875
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3-dimethyl-1H-indole-5-carboxylate
CID 41120730
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-amino-3-nitrobenzoate
CID 4240647
(3,3-dimethyl-2-oxobutyl) 4-(dimethylamino)-3-nitrobenzoate
CID 7261937
[2-(4-butylphenyl)-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
CID 7262054
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 2612045
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 4847369
[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
CID 7489450
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7706675
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-chloro-2-hydroxybenzoate
CID 7500103

Frequently Asked Questions

What is the IUPAC name of [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate?
The IUPAC name of [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate (CID 7261922) is [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate.
What is the SMILES notation for [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate?
The canonical SMILES for [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate is COCCCn1c(C)cc(C(=O)COC(=O)c2ccc(N(C)C)c([N+](=O)[O-])c2)c1C.
What is the InChIKey of [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate?
The InChIKey is LTOFTPMGVVXBRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O6/c1-14-11-17(15(2)23(14)9-6-10-29-5)20(25)13-30-21(26)16-7-8-18(22(3)4)19(12-16)24(27)28/h7-8,11-12H,6,9-10,13H2,1-5H3.
What are the key properties of [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate?
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate has a molecular weight of 417.46 g/mol, XLogP of 3.16, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate is sourced from PubChem (CID 7261922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).