2-[bis[2-(1H-pyrrole-2-carbonyloxy)ethyl]amino]ethyl 1H-pyrrole-2-carboxylate

C21H24N4O6 — CID 101414738

IUPAC2-[bis[2-(1H-pyrrole-2-carbonyloxy)ethyl]amino]ethyl 1H-pyrrole-2-carboxylate
SMILESO=C(OCCN(CCOC(=O)c1ccc[nH]1)CCOC(=O)c1ccc[nH]1)c1ccc[nH]1
InChIInChI=1S/C21H24N4O6/c26-19(16-4-1-7-22-16)29-13-10-25(11-14-30-20(27)17-5-2-8-23-17)12-15-31-21(28)18-6-3-9-24-18/h1-9,22-24H,10-15H2
InChIKeyKRAZZHJDPPDZAF-UHFFFAOYSA-N
MW428.45 g/mol
LogP1.84
Rot. Bonds12

About 2-[bis[2-(1H-pyrrole-2-carbonyloxy)ethyl]amino]ethyl 1H-pyrrole-2-carboxylate

2-[bis[2-(1H-pyrrole-2-carbonyloxy)ethyl]amino]ethyl 1H-pyrrole-2-carboxylate (PubChem CID 101414738) has the molecular formula C21H24N4O6 and a molecular weight of 428.45 g/mol. Its IUPAC name is 2-[bis[2-(1H-pyrrole-2-carbonyloxy)ethyl]amino]ethyl 1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name2-[bis[2-(1H-pyrrole-2-carbonyloxy)ethyl]amino]ethyl 1H-pyrrole-2-carboxylate
PubChem CID101414738
Molecular FormulaC21H24N4O6
Molecular Weight428.45 g/mol
Exact Mass428.17
IUPAC Name2-[bis[2-(1H-pyrrole-2-carbonyloxy)ethyl]amino]ethyl 1H-pyrrole-2-carboxylate
SMILESO=C(OCCN(CCOC(=O)c1ccc[nH]1)CCOC(=O)c1ccc[nH]1)c1ccc[nH]1
InChIInChI=1S/C21H24N4O6/c26-19(16-4-1-7-22-16)29-13-10-25(11-14-30-20(27)17-5-2-8-23-17)12-15-31-21(28)18-6-3-9-24-18/h1-9,22-24H,10-15H2
InChIKeyKRAZZHJDPPDZAF-UHFFFAOYSA-N
XLogP1.84
TPSA129.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

Ethyl 1H-pyrrole-2-carboxylate
CID 255670
Methyl pyrrole-2-carboxylate
CID 136930
Ethyl 3-methyl-1H-pyrrole-2-carboxylate
CID 5324582
Brachystemidine A
CID 10892118
methyl 4-fluoro-1H-pyrrole-2-carboxylate
CID 45089983
Ethyl 3-ethyl-1H-pyrrole-2-carboxylate
CID 597427
Ethyl 4-methyl-1H-pyrrole-2-carboxylate
CID 643361
[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl] 1H-pyrrole-2-carboxylate
CID 76320677
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-pyrrole-2-carboxylate
CID 76331530
Damituricin
CID 23653240
methyl 4-iodo-1H-pyrrole-2-carboxylate
CID 11673249
tert-butyl 1H-pyrrole-2-carboxylate
CID 15458947

Frequently Asked Questions

What is the IUPAC name of 2-[bis[2-(1H-pyrrole-2-carbonyloxy)ethyl]amino]ethyl 1H-pyrrole-2-carboxylate?
The IUPAC name of 2-[bis[2-(1H-pyrrole-2-carbonyloxy)ethyl]amino]ethyl 1H-pyrrole-2-carboxylate (CID 101414738) is 2-[bis[2-(1H-pyrrole-2-carbonyloxy)ethyl]amino]ethyl 1H-pyrrole-2-carboxylate.
What is the SMILES notation for 2-[bis[2-(1H-pyrrole-2-carbonyloxy)ethyl]amino]ethyl 1H-pyrrole-2-carboxylate?
The canonical SMILES for 2-[bis[2-(1H-pyrrole-2-carbonyloxy)ethyl]amino]ethyl 1H-pyrrole-2-carboxylate is O=C(OCCN(CCOC(=O)c1ccc[nH]1)CCOC(=O)c1ccc[nH]1)c1ccc[nH]1.
What is the InChIKey of 2-[bis[2-(1H-pyrrole-2-carbonyloxy)ethyl]amino]ethyl 1H-pyrrole-2-carboxylate?
The InChIKey is KRAZZHJDPPDZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O6/c26-19(16-4-1-7-22-16)29-13-10-25(11-14-30-20(27)17-5-2-8-23-17)12-15-31-21(28)18-6-3-9-24-18/h1-9,22-24H,10-15H2.
What are the key properties of 2-[bis[2-(1H-pyrrole-2-carbonyloxy)ethyl]amino]ethyl 1H-pyrrole-2-carboxylate?
2-[bis[2-(1H-pyrrole-2-carbonyloxy)ethyl]amino]ethyl 1H-pyrrole-2-carboxylate has a molecular weight of 428.45 g/mol, XLogP of 1.84, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis[2-(1H-pyrrole-2-carbonyloxy)ethyl]amino]ethyl 1H-pyrrole-2-carboxylate is sourced from PubChem (CID 101414738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).