methyl 3-bromo-4-tridecyl-1H-pyrrole-2-carboxylate

C19H32BrNO2 — CID 138687636

IUPACmethyl 3-bromo-4-tridecyl-1H-pyrrole-2-carboxylate
SMILESCCCCCCCCCCCCCc1c[nH]c(C(=O)OC)c1Br
InChIInChI=1S/C19H32BrNO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-15-21-18(17(16)20)19(22)23-2/h15,21H,3-14H2,1-2H3
InChIKeyBNLGTADTOPFENO-UHFFFAOYSA-N
MW386.37 g/mol
LogP6.42
Rot. Bonds13

About methyl 3-bromo-4-tridecyl-1H-pyrrole-2-carboxylate

methyl 3-bromo-4-tridecyl-1H-pyrrole-2-carboxylate (PubChem CID 138687636) has the molecular formula C19H32BrNO2 and a molecular weight of 386.37 g/mol. Its IUPAC name is methyl 3-bromo-4-tridecyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-bromo-4-tridecyl-1H-pyrrole-2-carboxylate
PubChem CID138687636
Molecular FormulaC19H32BrNO2
Molecular Weight386.37 g/mol
Exact Mass385.16
IUPAC Namemethyl 3-bromo-4-tridecyl-1H-pyrrole-2-carboxylate
SMILESCCCCCCCCCCCCCc1c[nH]c(C(=O)OC)c1Br
InChIInChI=1S/C19H32BrNO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-15-21-18(17(16)20)19(22)23-2/h15,21H,3-14H2,1-2H3
InChIKeyBNLGTADTOPFENO-UHFFFAOYSA-N
XLogP6.42
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.37
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 3-bromo-4-tridecyl-1H-pyrrole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-methyl-4-tridecyl-1H-pyrrole-2-carboxylate
CID 138687457
3-fluoro-4-tetradecyl-1H-pyrrole-2-carboxylic acid
CID 138687447
3-fluoro-4-pentadecyl-1H-pyrrole-2-carboxylic acid
CID 138687450
2-(2-ethoxyethoxy)ethyl 4-dodecyl-3-fluoro-1H-pyrrole-2-carboxylate
CID 138687627
ethyl 4-butyl-3-methyl-1H-pyrrole-2-carboxylate
CID 10878397
dimethyl 6-octyl-3,4-dipropylbenzene-1,2-dicarboxylate
CID 86229285
dimethyl 4-hexylpyridazine-3,6-dicarboxylate
CID 592524
dimethyl 3,4-diethyl-5-octylbenzene-1,2-dicarboxylate
CID 86229279
dimethyl 5-octyl-3,4-dipropylbenzene-1,2-dicarboxylate
CID 86229281
3,4-dihexyl-1H-pyrrole
CID 67204335
methyl 2-heptyl-4,6-dihydroxybenzoate
CID 14581930
methyl 2,3,4-tribromo-6-hexyl-5-hydroxybenzoate
CID 11626991

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-tridecyl-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 3-bromo-4-tridecyl-1H-pyrrole-2-carboxylate (CID 138687636) is methyl 3-bromo-4-tridecyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-bromo-4-tridecyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-bromo-4-tridecyl-1H-pyrrole-2-carboxylate is CCCCCCCCCCCCCc1c[nH]c(C(=O)OC)c1Br.
What is the InChIKey of methyl 3-bromo-4-tridecyl-1H-pyrrole-2-carboxylate?
The InChIKey is BNLGTADTOPFENO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32BrNO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-15-21-18(17(16)20)19(22)23-2/h15,21H,3-14H2,1-2H3.
What are the key properties of methyl 3-bromo-4-tridecyl-1H-pyrrole-2-carboxylate?
methyl 3-bromo-4-tridecyl-1H-pyrrole-2-carboxylate has a molecular weight of 386.37 g/mol, XLogP of 6.42, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-tridecyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 138687636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).