ethyl 2-[1-(2-methylpropyl)-4-[2-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoacetate

C22H29N3O6 — CID 160585421

IUPACethyl 2-[1-(2-methylpropyl)-4-[2-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cc(CC(=O)c2cc([N+](=O)[O-])cn2CC(C)C)cn1CC(C)C
InChIInChI=1S/C22H29N3O6/c1-6-31-22(28)21(27)19-7-16(12-23(19)10-14(2)3)8-20(26)18-9-17(25(29)30)13-24(18)11-15(4)5/h7,9,12-15H,6,8,10-11H2,1-5H3
InChIKeyHKSMDYGRVBLHIP-UHFFFAOYSA-N
MW431.49 g/mol
LogP3.68
Rot. Bonds11

About ethyl 2-[1-(2-methylpropyl)-4-[2-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoacetate

ethyl 2-[1-(2-methylpropyl)-4-[2-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoacetate (PubChem CID 160585421) has the molecular formula C22H29N3O6 and a molecular weight of 431.49 g/mol. Its IUPAC name is ethyl 2-[1-(2-methylpropyl)-4-[2-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[1-(2-methylpropyl)-4-[2-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoacetate
PubChem CID160585421
Molecular FormulaC22H29N3O6
Molecular Weight431.49 g/mol
Exact Mass431.21
IUPAC Nameethyl 2-[1-(2-methylpropyl)-4-[2-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cc(CC(=O)c2cc([N+](=O)[O-])cn2CC(C)C)cn1CC(C)C
InChIInChI=1S/C22H29N3O6/c1-6-31-22(28)21(27)19-7-16(12-23(19)10-14(2)3)8-20(26)18-9-17(25(29)30)13-24(18)11-15(4)5/h7,9,12-15H,6,8,10-11H2,1-5H3
InChIKeyHKSMDYGRVBLHIP-UHFFFAOYSA-N
XLogP3.68
TPSA113.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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

3-[2-ethoxycarbonyl-4-[2-[1-(2-methylpropyl)-4-[2-[4-nitro-1-(3-phenylpropyl)pyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrol-1-yl]propanoic acid;3-[2-(2-ethoxy-2-oxoacetyl)-4-nitropyrrol-1-yl]propanoic acid;ethyl 2-(1-butyl-4-nitropyrrol-2-yl)-2-oxoacetate;ethyl 2-[1-methyl-4-[2-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoacetate;ethyl 2-[4-nitro-1-(3-phenylpropyl)pyrrol-2-yl]-2-oxoacetate
CID 157061238
3-[2-ethoxycarbonyl-4-[[1-(2-methylpropyl)-4-[[1-(2-methylpropyl)-4-nitropyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrol-1-yl]propanoic acid
CID 137411466
methyl 1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]pyrrole-2-carboxylate
CID 157051092
ethyl 1-butan-2-yl-4-nitropyrrole-2-carboxylate
CID 121222690
ethyl 1-(3-cyanopropyl)-4-nitropyrrole-2-carboxylate
CID 121223294
ethyl 2-[(4-nitro-1-propan-2-ylpyrrole-2-carbonyl)amino]acetate
CID 60816768
3-[2-ethoxycarbonyl-4-[[1-(2-methylpropyl)-4-[[4-nitro-1-(3-phenylpropyl)pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrol-1-yl]propanoic acid
CID 153150626
ethyl 1-(2-morpholin-4-ylethyl)-4-nitropyrrole-2-carboxylate
CID 59781140
ethyl 3-(4-nitrophenyl)-2-oxopropanoate
CID 15716402
2-methyl-1-(3-methylbutyl)-4-nitropyrrole
CID 59918443
(2S,3R)-3-hydroxy-2-[(4-nitro-1-propylpyrrole-2-carbonyl)amino]butanoic acid
CID 104964809
ethyl 2-(4-nitro-1H-pyrrol-2-yl)-2-oxoacetate
CID 137407549

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(2-methylpropyl)-4-[2-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoacetate?
The IUPAC name of ethyl 2-[1-(2-methylpropyl)-4-[2-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoacetate (CID 160585421) is ethyl 2-[1-(2-methylpropyl)-4-[2-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[1-(2-methylpropyl)-4-[2-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[1-(2-methylpropyl)-4-[2-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoacetate is CCOC(=O)C(=O)c1cc(CC(=O)c2cc([N+](=O)[O-])cn2CC(C)C)cn1CC(C)C.
What is the InChIKey of ethyl 2-[1-(2-methylpropyl)-4-[2-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoacetate?
The InChIKey is HKSMDYGRVBLHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O6/c1-6-31-22(28)21(27)19-7-16(12-23(19)10-14(2)3)8-20(26)18-9-17(25(29)30)13-24(18)11-15(4)5/h7,9,12-15H,6,8,10-11H2,1-5H3.
What are the key properties of ethyl 2-[1-(2-methylpropyl)-4-[2-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoacetate?
ethyl 2-[1-(2-methylpropyl)-4-[2-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoacetate has a molecular weight of 431.49 g/mol, XLogP of 3.68, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(2-methylpropyl)-4-[2-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoacetate is sourced from PubChem (CID 160585421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).