ethyl 2-[3-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]phenyl]acetate

C22H23N5O6 — CID 154032289

IUPACethyl 2-[3-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]phenyl]acetate
SMILESCCOC(=O)Cc1cccc(NC(=O)c2cc(NC(=O)c3cc([N+](=O)[O-])cn3C)cn2C)c1
InChIInChI=1S/C22H23N5O6/c1-4-33-20(28)9-14-6-5-7-15(8-14)23-21(29)18-10-16(12-25(18)2)24-22(30)19-11-17(27(31)32)13-26(19)3/h5-8,10-13H,4,9H2,1-3H3,(H,23,29)(H,24,30)
InChIKeyCZTCZFTVTMKNGU-UHFFFAOYSA-N
MW453.46 g/mol
LogP2.88
Rot. Bonds8

About ethyl 2-[3-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]phenyl]acetate

ethyl 2-[3-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]phenyl]acetate (PubChem CID 154032289) has the molecular formula C22H23N5O6 and a molecular weight of 453.46 g/mol. Its IUPAC name is ethyl 2-[3-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]phenyl]acetate
PubChem CID154032289
Molecular FormulaC22H23N5O6
Molecular Weight453.46 g/mol
Exact Mass453.16
IUPAC Nameethyl 2-[3-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]phenyl]acetate
SMILESCCOC(=O)Cc1cccc(NC(=O)c2cc(NC(=O)c3cc([N+](=O)[O-])cn3C)cn2C)c1
InChIInChI=1S/C22H23N5O6/c1-4-33-20(28)9-14-6-5-7-15(8-14)23-21(29)18-10-16(12-25(18)2)24-22(30)19-11-17(27(31)32)13-26(19)3/h5-8,10-13H,4,9H2,1-3H3,(H,23,29)(H,24,30)
InChIKeyCZTCZFTVTMKNGU-UHFFFAOYSA-N
XLogP2.88
TPSA137.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.46
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 2-[3-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]phenyl]acetate with MolForge

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Related Compounds

[5-[[5-[[3-(2-ethoxy-2-oxoethyl)phenyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]azanium chloride
CID 135340991
dimethyl (2S)-2-[[2-[3-[[1-methyl-4-[(3-nitrobenzoyl)amino]pyrrole-2-carbonyl]amino]phenyl]acetyl]amino]pentanedioate
CID 154032284
methyl 1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate
CID 59440204
1-methyl-N-(3-methylsulfanylphenyl)-4-nitropyrrole-2-carboxamide
CID 18102066
N-[2-(carbamoylamino)ethyl]-1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxamide
CID 142656951
N-(3-amino-4-methoxyphenyl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 43599966
tert-butyl N-[2-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]ethyl]carbamate
CID 67389280
copper;1-methyl-N-[3-[4-[3-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propylamino]butylamino]propyl]-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxamide;chloride
CID 72714912
N-(3-amino-3-iminopropyl)-1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxamide
CID 14039039
ethyl 1-methyl-4-[[1-methyl-4-[(6-nitro-1H-indole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate
CID 139676453
diaminomethylidene-[1,1,2,2-tetradeuterio-2-[[1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]ethyl]azanium chloride
CID 11734229
N-[[2-(aminomethyl)phenyl]methyl]-1-methyl-4-nitropyrrole-2-carboxamide
CID 62950260

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]phenyl]acetate?
The IUPAC name of ethyl 2-[3-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]phenyl]acetate (CID 154032289) is ethyl 2-[3-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]phenyl]acetate.
What is the SMILES notation for ethyl 2-[3-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]phenyl]acetate?
The canonical SMILES for ethyl 2-[3-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]phenyl]acetate is CCOC(=O)Cc1cccc(NC(=O)c2cc(NC(=O)c3cc([N+](=O)[O-])cn3C)cn2C)c1.
What is the InChIKey of ethyl 2-[3-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]phenyl]acetate?
The InChIKey is CZTCZFTVTMKNGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O6/c1-4-33-20(28)9-14-6-5-7-15(8-14)23-21(29)18-10-16(12-25(18)2)24-22(30)19-11-17(27(31)32)13-26(19)3/h5-8,10-13H,4,9H2,1-3H3,(H,23,29)(H,24,30).
What are the key properties of ethyl 2-[3-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]phenyl]acetate?
ethyl 2-[3-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]phenyl]acetate has a molecular weight of 453.46 g/mol, XLogP of 2.88, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]phenyl]acetate is sourced from PubChem (CID 154032289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).