ethane;N-[5-[(5-formyl-1-methylpyrrol-3-yl)carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-(methylamino)pyrrole-2-carboxamide;methanol;1-methylpyrrole-2-carbaldehyde

C28H39N7O5 — CID 143423616

IUPACethane;N-[5-[(5-formyl-1-methylpyrrol-3-yl)carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-(methylamino)pyrrole-2-carboxamide;methanol;1-methylpyrrole-2-carbaldehyde
SMILESCC.CNc1cc(C(=O)Nc2cc(C(=O)Nc3cc(C=O)n(C)c3)n(C)c2)n(C)c1.CO.Cn1cccc1C=O
InChIInChI=1S/C19H22N6O3.C6H7NO.C2H6.CH4O/c1-20-12-6-16(24(3)8-12)18(27)22-14-7-17(25(4)10-14)19(28)21-13-5-15(11-26)23(2)9-13;1-7-4-2-3-6(7)5-8;2*1-2/h5-11,20H,1-4H3,(H,21,28)(H,22,27);2-5H,1H3;1-2H3;2H,1H3
InChIKeyYFDOSVMHXNJCAQ-UHFFFAOYSA-N
MW553.66 g/mol
LogP3.53
Rot. Bonds7

About ethane;N-[5-[(5-formyl-1-methylpyrrol-3-yl)carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-(methylamino)pyrrole-2-carboxamide;methanol;1-methylpyrrole-2-carbaldehyde

ethane;N-[5-[(5-formyl-1-methylpyrrol-3-yl)carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-(methylamino)pyrrole-2-carboxamide;methanol;1-methylpyrrole-2-carbaldehyde (PubChem CID 143423616) has the molecular formula C28H39N7O5 and a molecular weight of 553.66 g/mol. Its IUPAC name is ethane;N-[5-[(5-formyl-1-methylpyrrol-3-yl)carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-(methylamino)pyrrole-2-carboxamide;methanol;1-methylpyrrole-2-carbaldehyde.

Molecular Properties

Compound Nameethane;N-[5-[(5-formyl-1-methylpyrrol-3-yl)carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-(methylamino)pyrrole-2-carboxamide;methanol;1-methylpyrrole-2-carbaldehyde
PubChem CID143423616
Molecular FormulaC28H39N7O5
Molecular Weight553.66 g/mol
Exact Mass553.30
IUPAC Nameethane;N-[5-[(5-formyl-1-methylpyrrol-3-yl)carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-(methylamino)pyrrole-2-carboxamide;methanol;1-methylpyrrole-2-carbaldehyde
SMILESCC.CNc1cc(C(=O)Nc2cc(C(=O)Nc3cc(C=O)n(C)c3)n(C)c2)n(C)c1.CO.Cn1cccc1C=O
InChIInChI=1S/C19H22N6O3.C6H7NO.C2H6.CH4O/c1-20-12-6-16(24(3)8-12)18(27)22-14-7-17(25(4)10-14)19(28)21-13-5-15(11-26)23(2)9-13;1-7-4-2-3-6(7)5-8;2*1-2/h5-11,20H,1-4H3,(H,21,28)(H,22,27);2-5H,1H3;1-2H3;2H,1H3
InChIKeyYFDOSVMHXNJCAQ-UHFFFAOYSA-N
XLogP3.53
TPSA144.32 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.66
LogP ≤ 53.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze ethane;N-[5-[(5-formyl-1-methylpyrrol-3-yl)carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-(methylamino)pyrrole-2-carboxamide;methanol;1-methylpyrrole-2-carbaldehyde with MolForge

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Related Compounds

N-(5-formyl-1-methylpyrrol-3-yl)-1,5-dimethylpyrrole-2-carboxamide
CID 143099078
5-N-(1,5-dimethylpyrrol-3-yl)-2-N-(5-formyl-1-methylpyrrol-3-yl)-1-methylpyrrole-2,5-dicarboxamide
CID 143099090
methyl 1-methyl-4-[[1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate;1-methyl-4-[[1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylic acid;hydrate
CID 157094570
4-acetamido-1-methyl-N-[1-methyl-5-[[1-methyl-5-[[1-methyl-5-(methylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyrrole-2-carboxamide
CID 162488190
N-[5-(2-aminoethylcarbamoyl)-1-methylpyrrol-3-yl]-1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carboxamide
CID 101100175
1-methylpyrrole-2-carbaldehyde;hydrobromide
CID 175223674
[1-methyl-5-[[4-[1-methyl-5-(phenylcarbamoyl)pyrrol-3-yl]phenyl]carbamoyl]pyrrol-3-yl]carbamic acid
CID 135351177
4-[[4-(carboxyamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylic acid
CID 71195870
1-methyl-N-[4-[4-(methylamino)anilino]phenyl]pyrrole-2-carboxamide
CID 139398325
1-methyl-4-[[1-methyl-4-(pyridine-2-carbonylamino)pyrrole-2-carbonyl]amino]pyrrole-2-carboxylic acid
CID 139332490
4-amino-1-methylpyrrole-2-carbaldehyde;ethane;N-(3-hydroxypropyl)-1-methyl-4-[4-(methylamino)phenyl]pyrrole-2-carboxamide
CID 145425067
N-(5-acetyl-1-methylpyrrol-3-yl)-1-methyl-4-(phosphanylamino)pyrrole-2-carboxamide
CID 23394637

Frequently Asked Questions

What is the IUPAC name of ethane;N-[5-[(5-formyl-1-methylpyrrol-3-yl)carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-(methylamino)pyrrole-2-carboxamide;methanol;1-methylpyrrole-2-carbaldehyde?
The IUPAC name of ethane;N-[5-[(5-formyl-1-methylpyrrol-3-yl)carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-(methylamino)pyrrole-2-carboxamide;methanol;1-methylpyrrole-2-carbaldehyde (CID 143423616) is ethane;N-[5-[(5-formyl-1-methylpyrrol-3-yl)carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-(methylamino)pyrrole-2-carboxamide;methanol;1-methylpyrrole-2-carbaldehyde.
What is the SMILES notation for ethane;N-[5-[(5-formyl-1-methylpyrrol-3-yl)carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-(methylamino)pyrrole-2-carboxamide;methanol;1-methylpyrrole-2-carbaldehyde?
The canonical SMILES for ethane;N-[5-[(5-formyl-1-methylpyrrol-3-yl)carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-(methylamino)pyrrole-2-carboxamide;methanol;1-methylpyrrole-2-carbaldehyde is CC.CNc1cc(C(=O)Nc2cc(C(=O)Nc3cc(C=O)n(C)c3)n(C)c2)n(C)c1.CO.Cn1cccc1C=O.
What is the InChIKey of ethane;N-[5-[(5-formyl-1-methylpyrrol-3-yl)carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-(methylamino)pyrrole-2-carboxamide;methanol;1-methylpyrrole-2-carbaldehyde?
The InChIKey is YFDOSVMHXNJCAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O3.C6H7NO.C2H6.CH4O/c1-20-12-6-16(24(3)8-12)18(27)22-14-7-17(25(4)10-14)19(28)21-13-5-15(11-26)23(2)9-13;1-7-4-2-3-6(7)5-8;2*1-2/h5-11,20H,1-4H3,(H,21,28)(H,22,27);2-5H,1H3;1-2H3;2H,1H3.
What are the key properties of ethane;N-[5-[(5-formyl-1-methylpyrrol-3-yl)carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-(methylamino)pyrrole-2-carboxamide;methanol;1-methylpyrrole-2-carbaldehyde?
ethane;N-[5-[(5-formyl-1-methylpyrrol-3-yl)carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-(methylamino)pyrrole-2-carboxamide;methanol;1-methylpyrrole-2-carbaldehyde has a molecular weight of 553.66 g/mol, XLogP of 3.53, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[5-[(5-formyl-1-methylpyrrol-3-yl)carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-(methylamino)pyrrole-2-carboxamide;methanol;1-methylpyrrole-2-carbaldehyde is sourced from PubChem (CID 143423616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).