ethyl 4-[(3Z)-6-(heptylcarbamoylamino)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-5-yl]piperazine-1-carboxylate

C28H38N6O4 — CID 122184162

IUPACethyl 4-[(3Z)-6-(heptylcarbamoylamino)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-5-yl]piperazine-1-carboxylate
SMILESCCCCCCCNC(=O)Nc1cc2c(cc1N1CCN(C(=O)OCC)CC1)/C(=C/c1ccc[nH]1)C(=O)N2
InChIInChI=1S/C28H38N6O4/c1-3-5-6-7-8-11-30-27(36)32-24-19-23-21(22(26(35)31-23)17-20-10-9-12-29-20)18-25(24)33-13-15-34(16-14-33)28(37)38-4-2/h9-10,12,17-19,29H,3-8,11,13-16H2,1-2H3,(H,31,35)(H2,30,32,36)/b22-17-
InChIKeyWYROPFJOZWBMHV-XLNRJJMWSA-N
MW522.65 g/mol
LogP4.88
Rot. Bonds10

About ethyl 4-[(3Z)-6-(heptylcarbamoylamino)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-5-yl]piperazine-1-carboxylate

ethyl 4-[(3Z)-6-(heptylcarbamoylamino)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-5-yl]piperazine-1-carboxylate (PubChem CID 122184162) has the molecular formula C28H38N6O4 and a molecular weight of 522.65 g/mol. Its IUPAC name is ethyl 4-[(3Z)-6-(heptylcarbamoylamino)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-5-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3Z)-6-(heptylcarbamoylamino)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-5-yl]piperazine-1-carboxylate
PubChem CID122184162
Molecular FormulaC28H38N6O4
Molecular Weight522.65 g/mol
Exact Mass522.30
IUPAC Nameethyl 4-[(3Z)-6-(heptylcarbamoylamino)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-5-yl]piperazine-1-carboxylate
SMILESCCCCCCCNC(=O)Nc1cc2c(cc1N1CCN(C(=O)OCC)CC1)/C(=C/c1ccc[nH]1)C(=O)N2
InChIInChI=1S/C28H38N6O4/c1-3-5-6-7-8-11-30-27(36)32-24-19-23-21(22(26(35)31-23)17-20-10-9-12-29-20)18-25(24)33-13-15-34(16-14-33)28(37)38-4-2/h9-10,12,17-19,29H,3-8,11,13-16H2,1-2H3,(H,31,35)(H2,30,32,36)/b22-17-
InChIKeyWYROPFJOZWBMHV-XLNRJJMWSA-N
XLogP4.88
TPSA118.80 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.65
LogP ≤ 54.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

BX-517
CID 11161844
(Z)-N-(2-(Dimethylamino)ethyl)-5-((2-oxo-5-ureidoindolin-3-ylidene)methyl)-1H-pyrrole-3-carboxamide
CID 11246027
(Z)-1-(3-((1H-pyrrol-2-yl)methylene)-2-oxoindolin-5-yl)urea
CID 11311693
(Z)-5-((2-Oxo-5-ureidoindolin-3-ylidene)methyl)-N-(2-(piperidin-1-yl)ethyl)-1H-pyrrole-3-carboxamide
CID 11373564
(Z)-N-(2-Morpholinoethyl)-5-((2-oxo-5-ureidoindolin-3-ylidene)methyl)-1H-pyrrole-3-carboxamide
CID 11407608
(Z)-1-(2-Oxo-3-((4-(pyridin-3-yl)-1H-pyrrol-2-yl)methylene)indolin-5-yl)urea
CID 11588244
(Z)-5-((2-Oxo-5-ureidoindolin-3-ylidene)methyl)-N-(2-(pyridin-4-yl)ethyl)-1H-pyrrole-3-carboxamide
CID 11750389
(Z)-N-(2-(Dimethylamino)ethyl)-3-(5-((2-oxo-5-ureidoindolin-3-ylidene)methyl)-1H-pyrrol-3-yl)benzamide
CID 23647596
(Z)-3-(5-((2-Oxo-5-ureidoindolin-3-ylidene)methyl)-1H-pyrrol-3-yl)-N-(2-(piperidin-1-yl)ethyl)benzamide
CID 23647597
(Z)-N-(3-(5-((2-Oxo-5-ureidoindolin-3-ylidene)methyl)-1H-pyrrol-3-yl)phenyl)acetamide
CID 23647603
(Z)-1-(2-oxo-3-(1H-pyrrol-2-ylmethylene)-2,3-dihydro-1H-indol-6-yl)-3-phenyl-urea
CID 46182735
[(3Z)-3-{1-[4-(aminomethyl)-1H-pyrrol-2-yl]ethylidene}-2-oxo-2,3-dihydro-1H-indol-5-yl]urea
CID 11151075

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3Z)-6-(heptylcarbamoylamino)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-5-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(3Z)-6-(heptylcarbamoylamino)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-5-yl]piperazine-1-carboxylate (CID 122184162) is ethyl 4-[(3Z)-6-(heptylcarbamoylamino)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-5-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(3Z)-6-(heptylcarbamoylamino)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-5-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(3Z)-6-(heptylcarbamoylamino)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-5-yl]piperazine-1-carboxylate is CCCCCCCNC(=O)Nc1cc2c(cc1N1CCN(C(=O)OCC)CC1)/C(=C/c1ccc[nH]1)C(=O)N2.
What is the InChIKey of ethyl 4-[(3Z)-6-(heptylcarbamoylamino)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-5-yl]piperazine-1-carboxylate?
The InChIKey is WYROPFJOZWBMHV-XLNRJJMWSA-N. The full InChI is InChI=1S/C28H38N6O4/c1-3-5-6-7-8-11-30-27(36)32-24-19-23-21(22(26(35)31-23)17-20-10-9-12-29-20)18-25(24)33-13-15-34(16-14-33)28(37)38-4-2/h9-10,12,17-19,29H,3-8,11,13-16H2,1-2H3,(H,31,35)(H2,30,32,36)/b22-17-.
What are the key properties of ethyl 4-[(3Z)-6-(heptylcarbamoylamino)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-5-yl]piperazine-1-carboxylate?
ethyl 4-[(3Z)-6-(heptylcarbamoylamino)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-5-yl]piperazine-1-carboxylate has a molecular weight of 522.65 g/mol, XLogP of 4.88, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3Z)-6-(heptylcarbamoylamino)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-5-yl]piperazine-1-carboxylate is sourced from PubChem (CID 122184162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).