methyl 4-[(Z)-[5-[5-[(Z)-[4-(phenylcarbamoyl)phenyl]-pyrrol-2-ylidenemethyl]-1H-pyrrol-2-yl]pyrrol-2-ylidene]-(1H-pyrrol-2-yl)methyl]benzoate

C39H29N5O3 — CID 139178500

IUPACmethyl 4-[(Z)-[5-[5-[(Z)-[4-(phenylcarbamoyl)phenyl]-pyrrol-2-ylidenemethyl]-1H-pyrrol-2-yl]pyrrol-2-ylidene]-(1H-pyrrol-2-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(/C(=C2\C=CC(c3ccc(/C(=C4/C=CC=N4)c4ccc(C(=O)Nc5ccccc5)cc4)[nH]3)=N2)c2ccc[nH]2)cc1
InChIInChI=1S/C39H29N5O3/c1-47-39(46)28-17-13-26(14-18-28)37(33-10-6-24-41-33)35-22-20-31(44-35)30-19-21-34(43-30)36(32-9-5-23-40-32)25-11-15-27(16-12-25)38(45)42-29-7-3-2-4-8-29/h2-24,41,43H,1H3,(H,42,45)/b36-32-,37-35-
InChIKeyOKVBTQAMNSKIQT-CPUQIVBESA-N
MW615.69 g/mol
LogP7.60
Rot. Bonds8

About methyl 4-[(Z)-[5-[5-[(Z)-[4-(phenylcarbamoyl)phenyl]-pyrrol-2-ylidenemethyl]-1H-pyrrol-2-yl]pyrrol-2-ylidene]-(1H-pyrrol-2-yl)methyl]benzoate

methyl 4-[(Z)-[5-[5-[(Z)-[4-(phenylcarbamoyl)phenyl]-pyrrol-2-ylidenemethyl]-1H-pyrrol-2-yl]pyrrol-2-ylidene]-(1H-pyrrol-2-yl)methyl]benzoate (PubChem CID 139178500) has the molecular formula C39H29N5O3 and a molecular weight of 615.69 g/mol. Its IUPAC name is methyl 4-[(Z)-[5-[5-[(Z)-[4-(phenylcarbamoyl)phenyl]-pyrrol-2-ylidenemethyl]-1H-pyrrol-2-yl]pyrrol-2-ylidene]-(1H-pyrrol-2-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(Z)-[5-[5-[(Z)-[4-(phenylcarbamoyl)phenyl]-pyrrol-2-ylidenemethyl]-1H-pyrrol-2-yl]pyrrol-2-ylidene]-(1H-pyrrol-2-yl)methyl]benzoate
PubChem CID139178500
Molecular FormulaC39H29N5O3
Molecular Weight615.69 g/mol
Exact Mass615.23
IUPAC Namemethyl 4-[(Z)-[5-[5-[(Z)-[4-(phenylcarbamoyl)phenyl]-pyrrol-2-ylidenemethyl]-1H-pyrrol-2-yl]pyrrol-2-ylidene]-(1H-pyrrol-2-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(/C(=C2\C=CC(c3ccc(/C(=C4/C=CC=N4)c4ccc(C(=O)Nc5ccccc5)cc4)[nH]3)=N2)c2ccc[nH]2)cc1
InChIInChI=1S/C39H29N5O3/c1-47-39(46)28-17-13-26(14-18-28)37(33-10-6-24-41-33)35-22-20-31(44-35)30-19-21-34(43-30)36(32-9-5-23-40-32)25-11-15-27(16-12-25)38(45)42-29-7-3-2-4-8-29/h2-24,41,43H,1H3,(H,42,45)/b36-32-,37-35-
InChIKeyOKVBTQAMNSKIQT-CPUQIVBESA-N
XLogP7.60
TPSA111.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.69
LogP ≤ 57.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze methyl 4-[(Z)-[5-[5-[(Z)-[4-(phenylcarbamoyl)phenyl]-pyrrol-2-ylidenemethyl]-1H-pyrrol-2-yl]pyrrol-2-ylidene]-(1H-pyrrol-2-yl)methyl]benzoate with MolForge

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Related Compounds

2-{3-[4-(1H-pyrrol-2-yl)phenyl]propanamido}benzoic acid
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methyl 4-[3-acetyl-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-5-oxo-2H-pyrrol-2-yl]benzoate
CID 3157599
methyl 4-[[3-(1H-indol-3-yl)propanoylamino]methyl]benzoate
CID 2468757
2-phenyl-3-(4-pyridyl)-5-[(4-carboxy)phenyl]-1H-pyrrole
CID 44323661
4-(5-Phenyl-4-pyridin-4-yl-1H-pyrrol-2-yl)-benzoic acid ethyl ester
CID 44323946
4-[4-(4-Fluoro-phenyl)-5-pyridin-4-yl-1H-pyrrol-2-yl]-benzoic acid ethyl ester
CID 44373103
methyl 3-[3-(5-methoxycarbonyl-1H-indol-3-yl)-2-oxo-1H-indol-3-yl]-1H-indole-5-carboxylate
CID 70687381
methyl 4-[(E)-3-[1H-indol-7-ylmethyl(methyl)amino]prop-1-enyl]benzoate;hydrochloride
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methyl 3-(1H-indol-3-ylmethyl)-1H-indole-5-carboxylate
CID 137656606
2-(3-indolyl)-N-(2-methoxycarbonylphenyl)acetamide
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DIM-C-pPhCO2Me
CID 15637614
methyl 4-[[4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]methyl]benzoate
CID 4800668

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(Z)-[5-[5-[(Z)-[4-(phenylcarbamoyl)phenyl]-pyrrol-2-ylidenemethyl]-1H-pyrrol-2-yl]pyrrol-2-ylidene]-(1H-pyrrol-2-yl)methyl]benzoate?
The IUPAC name of methyl 4-[(Z)-[5-[5-[(Z)-[4-(phenylcarbamoyl)phenyl]-pyrrol-2-ylidenemethyl]-1H-pyrrol-2-yl]pyrrol-2-ylidene]-(1H-pyrrol-2-yl)methyl]benzoate (CID 139178500) is methyl 4-[(Z)-[5-[5-[(Z)-[4-(phenylcarbamoyl)phenyl]-pyrrol-2-ylidenemethyl]-1H-pyrrol-2-yl]pyrrol-2-ylidene]-(1H-pyrrol-2-yl)methyl]benzoate.
What is the SMILES notation for methyl 4-[(Z)-[5-[5-[(Z)-[4-(phenylcarbamoyl)phenyl]-pyrrol-2-ylidenemethyl]-1H-pyrrol-2-yl]pyrrol-2-ylidene]-(1H-pyrrol-2-yl)methyl]benzoate?
The canonical SMILES for methyl 4-[(Z)-[5-[5-[(Z)-[4-(phenylcarbamoyl)phenyl]-pyrrol-2-ylidenemethyl]-1H-pyrrol-2-yl]pyrrol-2-ylidene]-(1H-pyrrol-2-yl)methyl]benzoate is COC(=O)c1ccc(/C(=C2\C=CC(c3ccc(/C(=C4/C=CC=N4)c4ccc(C(=O)Nc5ccccc5)cc4)[nH]3)=N2)c2ccc[nH]2)cc1.
What is the InChIKey of methyl 4-[(Z)-[5-[5-[(Z)-[4-(phenylcarbamoyl)phenyl]-pyrrol-2-ylidenemethyl]-1H-pyrrol-2-yl]pyrrol-2-ylidene]-(1H-pyrrol-2-yl)methyl]benzoate?
The InChIKey is OKVBTQAMNSKIQT-CPUQIVBESA-N. The full InChI is InChI=1S/C39H29N5O3/c1-47-39(46)28-17-13-26(14-18-28)37(33-10-6-24-41-33)35-22-20-31(44-35)30-19-21-34(43-30)36(32-9-5-23-40-32)25-11-15-27(16-12-25)38(45)42-29-7-3-2-4-8-29/h2-24,41,43H,1H3,(H,42,45)/b36-32-,37-35-.
What are the key properties of methyl 4-[(Z)-[5-[5-[(Z)-[4-(phenylcarbamoyl)phenyl]-pyrrol-2-ylidenemethyl]-1H-pyrrol-2-yl]pyrrol-2-ylidene]-(1H-pyrrol-2-yl)methyl]benzoate?
methyl 4-[(Z)-[5-[5-[(Z)-[4-(phenylcarbamoyl)phenyl]-pyrrol-2-ylidenemethyl]-1H-pyrrol-2-yl]pyrrol-2-ylidene]-(1H-pyrrol-2-yl)methyl]benzoate has a molecular weight of 615.69 g/mol, XLogP of 7.60, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(Z)-[5-[5-[(Z)-[4-(phenylcarbamoyl)phenyl]-pyrrol-2-ylidenemethyl]-1H-pyrrol-2-yl]pyrrol-2-ylidene]-(1H-pyrrol-2-yl)methyl]benzoate is sourced from PubChem (CID 139178500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).