methyl 3-[cyclopropyl(hydroxy)methyl]-5-(methoxyiminomethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylate

C21H26N2O7 — CID 137117916

IUPACmethyl 3-[cyclopropyl(hydroxy)methyl]-5-(methoxyiminomethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylate
SMILESCON=Cc1[nH]c(C(=O)OC)c(C(O)C2CC2)c1-c1ccc(OC)c(OC)c1OC
InChIInChI=1S/C21H26N2O7/c1-26-14-9-8-12(19(27-2)20(14)28-3)15-13(10-22-30-5)23-17(21(25)29-4)16(15)18(24)11-6-7-11/h8-11,18,23-24H,6-7H2,1-5H3
InChIKeySUORKUWHSIONJY-UHFFFAOYSA-N
MW418.45 g/mol
LogP2.92
Rot. Bonds9

About methyl 3-[cyclopropyl(hydroxy)methyl]-5-(methoxyiminomethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylate

methyl 3-[cyclopropyl(hydroxy)methyl]-5-(methoxyiminomethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylate (PubChem CID 137117916) has the molecular formula C21H26N2O7 and a molecular weight of 418.45 g/mol. Its IUPAC name is methyl 3-[cyclopropyl(hydroxy)methyl]-5-(methoxyiminomethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[cyclopropyl(hydroxy)methyl]-5-(methoxyiminomethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylate
PubChem CID137117916
Molecular FormulaC21H26N2O7
Molecular Weight418.45 g/mol
Exact Mass418.17
IUPAC Namemethyl 3-[cyclopropyl(hydroxy)methyl]-5-(methoxyiminomethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylate
SMILESCON=Cc1[nH]c(C(=O)OC)c(C(O)C2CC2)c1-c1ccc(OC)c(OC)c1OC
InChIInChI=1S/C21H26N2O7/c1-26-14-9-8-12(19(27-2)20(14)28-3)15-13(10-22-30-5)23-17(21(25)29-4)16(15)18(24)11-6-7-11/h8-11,18,23-24H,6-7H2,1-5H3
InChIKeySUORKUWHSIONJY-UHFFFAOYSA-N
XLogP2.92
TPSA111.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 5-[(E)-methoxyiminomethyl]-3-prop-1-en-2-yl-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylate
CID 137308073
3-acetyl-5-(methoxyiminomethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylic acid
CID 137037401
3-cyclopropyl-5-[(E)-methoxyiminomethyl]-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carbonitrile
CID 136948462
5-[(E)-methoxyiminomethyl]-3-prop-2-enyl-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylic acid
CID 136948472
ethyl 5-[(E)-methoxyiminomethyl]-3-prop-1-en-2-yl-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylate
CID 137308075
3-(hydroxymethyl)-5-(methoxyiminomethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carbonitrile
CID 137060322
3-bromo-5-ethenyl-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylic acid
CID 144808547
methyl 3-(3-methoxy-3-oxoprop-1-enyl)-5-(propylaminomethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylate
CID 134419890
1-cyclopropyl-N-methyl-1-(2,3,4-trimethoxyphenyl)methanamine
CID 43589051
methyl 2-methoxy-5-[(E)-methoxyiminomethyl]benzoate
CID 90187627
methyl 3-(2,3,4-trimethoxyphenyl)-1H-pyrazole-5-carboxylate
CID 96830063
cyclopropyl-(4-methoxynaphthalen-1-yl)methanol
CID 61100695

Frequently Asked Questions

What is the IUPAC name of methyl 3-[cyclopropyl(hydroxy)methyl]-5-(methoxyiminomethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 3-[cyclopropyl(hydroxy)methyl]-5-(methoxyiminomethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylate (CID 137117916) is methyl 3-[cyclopropyl(hydroxy)methyl]-5-(methoxyiminomethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-[cyclopropyl(hydroxy)methyl]-5-(methoxyiminomethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-[cyclopropyl(hydroxy)methyl]-5-(methoxyiminomethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylate is CON=Cc1[nH]c(C(=O)OC)c(C(O)C2CC2)c1-c1ccc(OC)c(OC)c1OC.
What is the InChIKey of methyl 3-[cyclopropyl(hydroxy)methyl]-5-(methoxyiminomethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylate?
The InChIKey is SUORKUWHSIONJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O7/c1-26-14-9-8-12(19(27-2)20(14)28-3)15-13(10-22-30-5)23-17(21(25)29-4)16(15)18(24)11-6-7-11/h8-11,18,23-24H,6-7H2,1-5H3.
What are the key properties of methyl 3-[cyclopropyl(hydroxy)methyl]-5-(methoxyiminomethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylate?
methyl 3-[cyclopropyl(hydroxy)methyl]-5-(methoxyiminomethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylate has a molecular weight of 418.45 g/mol, XLogP of 2.92, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[cyclopropyl(hydroxy)methyl]-5-(methoxyiminomethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 137117916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).