methyl 4-[(Z)-1H-pyrrol-2-yl(pyrrol-2-ylidene)methyl]benzoate

C34H28N4O4 — CID 139196114

IUPACmethyl 4-[(Z)-1H-pyrrol-2-yl(pyrrol-2-ylidene)methyl]benzoate
SMILESCOC(=O)c1ccc(/C(=C2\C=CC=N2)c2ccc[nH]2)cc1.COC(=O)c1ccc(/C(=C2\C=CC=N2)c2ccc[nH]2)cc1
InChIInChI=1S/2C17H14N2O2/c2*1-21-17(20)13-8-6-12(7-9-13)16(14-4-2-10-18-14)15-5-3-11-19-15/h2*2-11,18H,1H3/b2*16-15-
InChIKeyHRYXBFGMSYWXQL-QZGBSHQZSA-N
MW556.62 g/mol
LogP6.40
Rot. Bonds6

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

methyl 4-[(Z)-1H-pyrrol-2-yl(pyrrol-2-ylidene)methyl]benzoate (PubChem CID 139196114) has the molecular formula C34H28N4O4 and a molecular weight of 556.62 g/mol. Its IUPAC name is methyl 4-[(Z)-1H-pyrrol-2-yl(pyrrol-2-ylidene)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(Z)-1H-pyrrol-2-yl(pyrrol-2-ylidene)methyl]benzoate
PubChem CID139196114
Molecular FormulaC34H28N4O4
Molecular Weight556.62 g/mol
Exact Mass556.21
IUPAC Namemethyl 4-[(Z)-1H-pyrrol-2-yl(pyrrol-2-ylidene)methyl]benzoate
SMILESCOC(=O)c1ccc(/C(=C2\C=CC=N2)c2ccc[nH]2)cc1.COC(=O)c1ccc(/C(=C2\C=CC=N2)c2ccc[nH]2)cc1
InChIInChI=1S/2C17H14N2O2/c2*1-21-17(20)13-8-6-12(7-9-13)16(14-4-2-10-18-14)15-5-3-11-19-15/h2*2-11,18H,1H3/b2*16-15-
InChIKeyHRYXBFGMSYWXQL-QZGBSHQZSA-N
XLogP6.40
TPSA108.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.62
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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)-1H-pyrrol-2-yl(pyrrol-2-ylidene)methyl]benzoate?
The IUPAC name of methyl 4-[(Z)-1H-pyrrol-2-yl(pyrrol-2-ylidene)methyl]benzoate (CID 139196114) is methyl 4-[(Z)-1H-pyrrol-2-yl(pyrrol-2-ylidene)methyl]benzoate.
What is the SMILES notation for methyl 4-[(Z)-1H-pyrrol-2-yl(pyrrol-2-ylidene)methyl]benzoate?
The canonical SMILES for methyl 4-[(Z)-1H-pyrrol-2-yl(pyrrol-2-ylidene)methyl]benzoate is COC(=O)c1ccc(/C(=C2\C=CC=N2)c2ccc[nH]2)cc1.COC(=O)c1ccc(/C(=C2\C=CC=N2)c2ccc[nH]2)cc1.
What is the InChIKey of methyl 4-[(Z)-1H-pyrrol-2-yl(pyrrol-2-ylidene)methyl]benzoate?
The InChIKey is HRYXBFGMSYWXQL-QZGBSHQZSA-N. The full InChI is InChI=1S/2C17H14N2O2/c2*1-21-17(20)13-8-6-12(7-9-13)16(14-4-2-10-18-14)15-5-3-11-19-15/h2*2-11,18H,1H3/b2*16-15-.
What are the key properties of methyl 4-[(Z)-1H-pyrrol-2-yl(pyrrol-2-ylidene)methyl]benzoate?
methyl 4-[(Z)-1H-pyrrol-2-yl(pyrrol-2-ylidene)methyl]benzoate has a molecular weight of 556.62 g/mol, XLogP of 6.40, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(Z)-1H-pyrrol-2-yl(pyrrol-2-ylidene)methyl]benzoate is sourced from PubChem (CID 139196114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).