4-benzyl-1H-pyrrole-2-carboxylic acid;methyl 4-benzoyl-1H-pyrrole-2-carboxylate;methyl 4-benzyl-1H-pyrrole-2-carboxylate

C38H35N3O7 — CID 159155630

IUPAC4-benzyl-1H-pyrrole-2-carboxylic acid;methyl 4-benzoyl-1H-pyrrole-2-carboxylate;methyl 4-benzyl-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(C(=O)c2ccccc2)c[nH]1.COC(=O)c1cc(Cc2ccccc2)c[nH]1.O=C(O)c1cc(Cc2ccccc2)c[nH]1
InChIInChI=1S/C13H11NO3.C13H13NO2.C12H11NO2/c1-17-13(16)11-7-10(8-14-11)12(15)9-5-3-2-4-6-9;1-16-13(15)12-8-11(9-14-12)7-10-5-3-2-4-6-10;14-12(15)11-7-10(8-13-11)6-9-4-2-1-3-5-9/h2-8,14H,1H3;2-6,8-9,14H,7H2,1H3;1-5,7-8,13H,6H2,(H,14,15)
InChIKeyKJVWWKVVFNQIKQ-UHFFFAOYSA-N
MW645.71 g/mol
LogP6.73
Rot. Bonds9

About 4-benzyl-1H-pyrrole-2-carboxylic acid;methyl 4-benzoyl-1H-pyrrole-2-carboxylate;methyl 4-benzyl-1H-pyrrole-2-carboxylate

4-benzyl-1H-pyrrole-2-carboxylic acid;methyl 4-benzoyl-1H-pyrrole-2-carboxylate;methyl 4-benzyl-1H-pyrrole-2-carboxylate (PubChem CID 159155630) has the molecular formula C38H35N3O7 and a molecular weight of 645.71 g/mol. Its IUPAC name is 4-benzyl-1H-pyrrole-2-carboxylic acid;methyl 4-benzoyl-1H-pyrrole-2-carboxylate;methyl 4-benzyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name4-benzyl-1H-pyrrole-2-carboxylic acid;methyl 4-benzoyl-1H-pyrrole-2-carboxylate;methyl 4-benzyl-1H-pyrrole-2-carboxylate
PubChem CID159155630
Molecular FormulaC38H35N3O7
Molecular Weight645.71 g/mol
Exact Mass645.25
IUPAC Name4-benzyl-1H-pyrrole-2-carboxylic acid;methyl 4-benzoyl-1H-pyrrole-2-carboxylate;methyl 4-benzyl-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(C(=O)c2ccccc2)c[nH]1.COC(=O)c1cc(Cc2ccccc2)c[nH]1.O=C(O)c1cc(Cc2ccccc2)c[nH]1
InChIInChI=1S/C13H11NO3.C13H13NO2.C12H11NO2/c1-17-13(16)11-7-10(8-14-11)12(15)9-5-3-2-4-6-9;1-16-13(15)12-8-11(9-14-12)7-10-5-3-2-4-6-10;14-12(15)11-7-10(8-13-11)6-9-4-2-1-3-5-9/h2-8,14H,1H3;2-6,8-9,14H,7H2,1H3;1-5,7-8,13H,6H2,(H,14,15)
InChIKeyKJVWWKVVFNQIKQ-UHFFFAOYSA-N
XLogP6.73
TPSA154.34 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.71
LogP ≤ 56.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-(2-ethylbutanoyl)-1H-pyrrole-2-carboxylate
CID 1489179
methyl 4-(3-methylbutanoyl)-1H-pyrrole-2-carboxylate
CID 4207476
4-(4-tert-butylbenzoyl)-1H-pyrrole-2-carboxylic Acid
CID 1485146
4-(2-phenylacetyl)-1H-pyrrole-2-carboxylic acid
CID 1489208
methyl 4-(4-tert-butylbenzoyl)-1H-pyrrole-2-carboxylate
CID 1485120
Lycogarubicacid methyl ester
CID 11338520
methyl 4-(2-phenylacetyl)-1H-pyrrole-2-carboxylate
CID 1489203
4-(2-methylbenzoyl)-1H-pyrrole-2-carboxylic Acid
CID 1489213
[2-(1H-indol-3-yl)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2704518
diethyl 3-(1-phenylpyrrol-2-yl)-1H-pyrrole-2,4-dicarboxylate
CID 392648
methyl 4-(4-fluorobenzoyl)-1H-pyrrole-2-carboxylate
CID 1485189
4-(4-Fluorobenzoyl)-1H-pyrrole-2-carboxylic acid
CID 18526080

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1H-pyrrole-2-carboxylic acid;methyl 4-benzoyl-1H-pyrrole-2-carboxylate;methyl 4-benzyl-1H-pyrrole-2-carboxylate?
The IUPAC name of 4-benzyl-1H-pyrrole-2-carboxylic acid;methyl 4-benzoyl-1H-pyrrole-2-carboxylate;methyl 4-benzyl-1H-pyrrole-2-carboxylate (CID 159155630) is 4-benzyl-1H-pyrrole-2-carboxylic acid;methyl 4-benzoyl-1H-pyrrole-2-carboxylate;methyl 4-benzyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for 4-benzyl-1H-pyrrole-2-carboxylic acid;methyl 4-benzoyl-1H-pyrrole-2-carboxylate;methyl 4-benzyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for 4-benzyl-1H-pyrrole-2-carboxylic acid;methyl 4-benzoyl-1H-pyrrole-2-carboxylate;methyl 4-benzyl-1H-pyrrole-2-carboxylate is COC(=O)c1cc(C(=O)c2ccccc2)c[nH]1.COC(=O)c1cc(Cc2ccccc2)c[nH]1.O=C(O)c1cc(Cc2ccccc2)c[nH]1.
What is the InChIKey of 4-benzyl-1H-pyrrole-2-carboxylic acid;methyl 4-benzoyl-1H-pyrrole-2-carboxylate;methyl 4-benzyl-1H-pyrrole-2-carboxylate?
The InChIKey is KJVWWKVVFNQIKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO3.C13H13NO2.C12H11NO2/c1-17-13(16)11-7-10(8-14-11)12(15)9-5-3-2-4-6-9;1-16-13(15)12-8-11(9-14-12)7-10-5-3-2-4-6-10;14-12(15)11-7-10(8-13-11)6-9-4-2-1-3-5-9/h2-8,14H,1H3;2-6,8-9,14H,7H2,1H3;1-5,7-8,13H,6H2,(H,14,15).
What are the key properties of 4-benzyl-1H-pyrrole-2-carboxylic acid;methyl 4-benzoyl-1H-pyrrole-2-carboxylate;methyl 4-benzyl-1H-pyrrole-2-carboxylate?
4-benzyl-1H-pyrrole-2-carboxylic acid;methyl 4-benzoyl-1H-pyrrole-2-carboxylate;methyl 4-benzyl-1H-pyrrole-2-carboxylate has a molecular weight of 645.71 g/mol, XLogP of 6.73, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1H-pyrrole-2-carboxylic acid;methyl 4-benzoyl-1H-pyrrole-2-carboxylate;methyl 4-benzyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 159155630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).