methyl 4-[(Z)-[5-[(5Z)-5-[(4-methoxycarbonylphenyl)-(1H-pyrrol-2-yl)methylidene]pyrrol-2-yl]-1H-pyrrol-2-yl]-pyrrol-2-ylidenemethyl]benzoate

C34H26N4O4 — CID 139186060

IUPACmethyl 4-[(Z)-[5-[(5Z)-5-[(4-methoxycarbonylphenyl)-(1H-pyrrol-2-yl)methylidene]pyrrol-2-yl]-1H-pyrrol-2-yl]-pyrrol-2-ylidenemethyl]benzoate
SMILESCOC(=O)c1ccc(/C(=C2\C=CC(c3ccc(/C(=C4/C=CC=N4)c4ccc(C(=O)OC)cc4)[nH]3)=N2)c2ccc[nH]2)cc1
InChIInChI=1S/C34H26N4O4/c1-41-33(39)23-11-7-21(8-12-23)31(27-5-3-19-35-27)29-17-15-25(37-29)26-16-18-30(38-26)32(28-6-4-20-36-28)22-9-13-24(14-10-22)34(40)42-2/h3-20,35,38H,1-2H3/b31-29-,32-28-
InChIKeyLQZZAJUVJYNNMN-PBESHSLOSA-N
MW554.61 g/mol
LogP6.13
Rot. Bonds7

About methyl 4-[(Z)-[5-[(5Z)-5-[(4-methoxycarbonylphenyl)-(1H-pyrrol-2-yl)methylidene]pyrrol-2-yl]-1H-pyrrol-2-yl]-pyrrol-2-ylidenemethyl]benzoate

methyl 4-[(Z)-[5-[(5Z)-5-[(4-methoxycarbonylphenyl)-(1H-pyrrol-2-yl)methylidene]pyrrol-2-yl]-1H-pyrrol-2-yl]-pyrrol-2-ylidenemethyl]benzoate (PubChem CID 139186060) has the molecular formula C34H26N4O4 and a molecular weight of 554.61 g/mol. Its IUPAC name is methyl 4-[(Z)-[5-[(5Z)-5-[(4-methoxycarbonylphenyl)-(1H-pyrrol-2-yl)methylidene]pyrrol-2-yl]-1H-pyrrol-2-yl]-pyrrol-2-ylidenemethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(Z)-[5-[(5Z)-5-[(4-methoxycarbonylphenyl)-(1H-pyrrol-2-yl)methylidene]pyrrol-2-yl]-1H-pyrrol-2-yl]-pyrrol-2-ylidenemethyl]benzoate
PubChem CID139186060
Molecular FormulaC34H26N4O4
Molecular Weight554.61 g/mol
Exact Mass554.20
IUPAC Namemethyl 4-[(Z)-[5-[(5Z)-5-[(4-methoxycarbonylphenyl)-(1H-pyrrol-2-yl)methylidene]pyrrol-2-yl]-1H-pyrrol-2-yl]-pyrrol-2-ylidenemethyl]benzoate
SMILESCOC(=O)c1ccc(/C(=C2\C=CC(c3ccc(/C(=C4/C=CC=N4)c4ccc(C(=O)OC)cc4)[nH]3)=N2)c2ccc[nH]2)cc1
InChIInChI=1S/C34H26N4O4/c1-41-33(39)23-11-7-21(8-12-23)31(27-5-3-19-35-27)29-17-15-25(37-29)26-16-18-30(38-26)32(28-6-4-20-36-28)22-9-13-24(14-10-22)34(40)42-2/h3-20,35,38H,1-2H3/b31-29-,32-28-
InChIKeyLQZZAJUVJYNNMN-PBESHSLOSA-N
XLogP6.13
TPSA108.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.61
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-[(Z)-[5-[(5Z)-5-[(4-methoxycarbonylphenyl)-(1H-pyrrol-2-yl)methylidene]pyrrol-2-yl]-1H-pyrrol-2-yl]-pyrrol-2-ylidenemethyl]benzoate with MolForge

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Related Compounds

Methyl indole-6-carboxylate
CID 639844
ethyl 3-(pyridin-4-yl)-1H-indole-6-carboxylate
CID 44410730
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
CID 44372376
4-[4-(4-Fluoro-phenyl)-5-pyridin-4-yl-1H-pyrrol-2-yl]-benzoic acid ethyl ester
CID 44373103
methyl 4-[(E)-3-[1H-indol-7-ylmethyl(methyl)amino]prop-1-enyl]benzoate;hydrochloride
CID 137652037
methyl 3-(1H-indol-3-ylmethyl)-1H-indole-5-carboxylate
CID 137656606
DIM-C-pPhCO2Me
CID 15637614
methyl 4-[[4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]methyl]benzoate
CID 4800668
ethyl 3-[(5-ethoxycarbonyl-1H-indol-3-yl)methyl]-1H-indole-5-carboxylate
CID 16749195

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(Z)-[5-[(5Z)-5-[(4-methoxycarbonylphenyl)-(1H-pyrrol-2-yl)methylidene]pyrrol-2-yl]-1H-pyrrol-2-yl]-pyrrol-2-ylidenemethyl]benzoate?
The IUPAC name of methyl 4-[(Z)-[5-[(5Z)-5-[(4-methoxycarbonylphenyl)-(1H-pyrrol-2-yl)methylidene]pyrrol-2-yl]-1H-pyrrol-2-yl]-pyrrol-2-ylidenemethyl]benzoate (CID 139186060) is methyl 4-[(Z)-[5-[(5Z)-5-[(4-methoxycarbonylphenyl)-(1H-pyrrol-2-yl)methylidene]pyrrol-2-yl]-1H-pyrrol-2-yl]-pyrrol-2-ylidenemethyl]benzoate.
What is the SMILES notation for methyl 4-[(Z)-[5-[(5Z)-5-[(4-methoxycarbonylphenyl)-(1H-pyrrol-2-yl)methylidene]pyrrol-2-yl]-1H-pyrrol-2-yl]-pyrrol-2-ylidenemethyl]benzoate?
The canonical SMILES for methyl 4-[(Z)-[5-[(5Z)-5-[(4-methoxycarbonylphenyl)-(1H-pyrrol-2-yl)methylidene]pyrrol-2-yl]-1H-pyrrol-2-yl]-pyrrol-2-ylidenemethyl]benzoate is COC(=O)c1ccc(/C(=C2\C=CC(c3ccc(/C(=C4/C=CC=N4)c4ccc(C(=O)OC)cc4)[nH]3)=N2)c2ccc[nH]2)cc1.
What is the InChIKey of methyl 4-[(Z)-[5-[(5Z)-5-[(4-methoxycarbonylphenyl)-(1H-pyrrol-2-yl)methylidene]pyrrol-2-yl]-1H-pyrrol-2-yl]-pyrrol-2-ylidenemethyl]benzoate?
The InChIKey is LQZZAJUVJYNNMN-PBESHSLOSA-N. The full InChI is InChI=1S/C34H26N4O4/c1-41-33(39)23-11-7-21(8-12-23)31(27-5-3-19-35-27)29-17-15-25(37-29)26-16-18-30(38-26)32(28-6-4-20-36-28)22-9-13-24(14-10-22)34(40)42-2/h3-20,35,38H,1-2H3/b31-29-,32-28-.
What are the key properties of methyl 4-[(Z)-[5-[(5Z)-5-[(4-methoxycarbonylphenyl)-(1H-pyrrol-2-yl)methylidene]pyrrol-2-yl]-1H-pyrrol-2-yl]-pyrrol-2-ylidenemethyl]benzoate?
methyl 4-[(Z)-[5-[(5Z)-5-[(4-methoxycarbonylphenyl)-(1H-pyrrol-2-yl)methylidene]pyrrol-2-yl]-1H-pyrrol-2-yl]-pyrrol-2-ylidenemethyl]benzoate has a molecular weight of 554.61 g/mol, XLogP of 6.13, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(Z)-[5-[(5Z)-5-[(4-methoxycarbonylphenyl)-(1H-pyrrol-2-yl)methylidene]pyrrol-2-yl]-1H-pyrrol-2-yl]-pyrrol-2-ylidenemethyl]benzoate is sourced from PubChem (CID 139186060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).