ethyl 1-methyl-4-[[1-methyl-4-[(6-nitro-1H-indole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate

C23H22N6O6 — CID 139676453

IUPACethyl 1-methyl-4-[[1-methyl-4-[(6-nitro-1H-indole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc4ccc([N+](=O)[O-])cc4[nH]3)cn2C)cn1C
InChIInChI=1S/C23H22N6O6/c1-4-35-23(32)20-9-15(12-28(20)3)25-22(31)19-8-14(11-27(19)2)24-21(30)18-7-13-5-6-16(29(33)34)10-17(13)26-18/h5-12,26H,4H2,1-3H3,(H,24,30)(H,25,31)
InChIKeyQLRKWXIDCWWBCJ-UHFFFAOYSA-N
MW478.47 g/mol
LogP3.43
Rot. Bonds7

About ethyl 1-methyl-4-[[1-methyl-4-[(6-nitro-1H-indole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate

ethyl 1-methyl-4-[[1-methyl-4-[(6-nitro-1H-indole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate (PubChem CID 139676453) has the molecular formula C23H22N6O6 and a molecular weight of 478.47 g/mol. Its IUPAC name is ethyl 1-methyl-4-[[1-methyl-4-[(6-nitro-1H-indole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-4-[[1-methyl-4-[(6-nitro-1H-indole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate
PubChem CID139676453
Molecular FormulaC23H22N6O6
Molecular Weight478.47 g/mol
Exact Mass478.16
IUPAC Nameethyl 1-methyl-4-[[1-methyl-4-[(6-nitro-1H-indole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc4ccc([N+](=O)[O-])cc4[nH]3)cn2C)cn1C
InChIInChI=1S/C23H22N6O6/c1-4-35-23(32)20-9-15(12-28(20)3)25-22(31)19-8-14(11-27(19)2)24-21(30)18-7-13-5-6-16(29(33)34)10-17(13)26-18/h5-12,26H,4H2,1-3H3,(H,24,30)(H,25,31)
InChIKeyQLRKWXIDCWWBCJ-UHFFFAOYSA-N
XLogP3.43
TPSA153.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.47
LogP ≤ 53.43
H-Bond Donors ≤ 53
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 1-methyl-4-[[1-methyl-4-[(6-nitro-1H-indole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate with MolForge

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Related Compounds

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
ethyl 1-methyl-4-(4-nitrophenyl)pyrrole-2-carboxylate
CID 14643807
ethyl 2-[3-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]phenyl]acetate
CID 154032289
4-[[4-(1H-indole-2-carbonylamino)-1-methylpyrrole-2-carbonyl]amino]butanoic acid
CID 11257155
ethyl 1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]imidazole-2-carbonyl]amino]imidazole-2-carboxylate
CID 46853533
ethyl 2-chloro-4-[(2-chloro-4-nitrobenzoyl)amino]benzoate
CID 92671761
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-[1-methyl-5-[[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]-1H-indole-2-carboxamide
CID 10952359
methyl 1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carboxylate
CID 170108124
ethyl 4-[(4-nitrobenzoyl)amino]benzoate
CID 744546
ethyl 4-(3-aminopropanoylamino)-1-methylpyrrole-2-carboxylate
CID 119342719
ethyl N-[4-[(6-chloro-1H-indole-2-carbonyl)amino]phenyl]carbamate
CID 60515896

Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-4-[[1-methyl-4-[(6-nitro-1H-indole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate?
The IUPAC name of ethyl 1-methyl-4-[[1-methyl-4-[(6-nitro-1H-indole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate (CID 139676453) is ethyl 1-methyl-4-[[1-methyl-4-[(6-nitro-1H-indole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1-methyl-4-[[1-methyl-4-[(6-nitro-1H-indole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate?
The canonical SMILES for ethyl 1-methyl-4-[[1-methyl-4-[(6-nitro-1H-indole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate is CCOC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc4ccc([N+](=O)[O-])cc4[nH]3)cn2C)cn1C.
What is the InChIKey of ethyl 1-methyl-4-[[1-methyl-4-[(6-nitro-1H-indole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate?
The InChIKey is QLRKWXIDCWWBCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O6/c1-4-35-23(32)20-9-15(12-28(20)3)25-22(31)19-8-14(11-27(19)2)24-21(30)18-7-13-5-6-16(29(33)34)10-17(13)26-18/h5-12,26H,4H2,1-3H3,(H,24,30)(H,25,31).
What are the key properties of ethyl 1-methyl-4-[[1-methyl-4-[(6-nitro-1H-indole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate?
ethyl 1-methyl-4-[[1-methyl-4-[(6-nitro-1H-indole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate has a molecular weight of 478.47 g/mol, XLogP of 3.43, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-4-[[1-methyl-4-[(6-nitro-1H-indole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate is sourced from PubChem (CID 139676453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).