4-bromo-N-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]-1H-pyrrole-2-carboxamide

C19H23Br2N3O2 — CID 44549088

IUPAC4-bromo-N-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]-1H-pyrrole-2-carboxamide
SMILESO=C(NCCc1ccc(OCCN2CCCC2)c(Br)c1)c1cc(Br)c[nH]1
InChIInChI=1S/C19H23Br2N3O2/c20-15-12-17(23-13-15)19(25)22-6-5-14-3-4-18(16(21)11-14)26-10-9-24-7-1-2-8-24/h3-4,11-13,23H,1-2,5-10H2,(H,22,25)
InChIKeyZTYKAZHGHHZJJO-UHFFFAOYSA-N
MW485.22 g/mol
LogP3.99
Rot. Bonds8

About 4-bromo-N-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]-1H-pyrrole-2-carboxamide

4-bromo-N-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]-1H-pyrrole-2-carboxamide (PubChem CID 44549088) has the molecular formula C19H23Br2N3O2 and a molecular weight of 485.22 g/mol. Its IUPAC name is 4-bromo-N-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]-1H-pyrrole-2-carboxamide
PubChem CID44549088
Molecular FormulaC19H23Br2N3O2
Molecular Weight485.22 g/mol
Exact Mass483.02
IUPAC Name4-bromo-N-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]-1H-pyrrole-2-carboxamide
SMILESO=C(NCCc1ccc(OCCN2CCCC2)c(Br)c1)c1cc(Br)c[nH]1
InChIInChI=1S/C19H23Br2N3O2/c20-15-12-17(23-13-15)19(25)22-6-5-14-3-4-18(16(21)11-14)26-10-9-24-7-1-2-8-24/h3-4,11-13,23H,1-2,5-10H2,(H,22,25)
InChIKeyZTYKAZHGHHZJJO-UHFFFAOYSA-N
XLogP3.99
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.22
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-bromo-N-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]-1H-pyrrole-2-carboxamide (CID 44549088) is 4-bromo-N-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-N-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-N-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]-1H-pyrrole-2-carboxamide is O=C(NCCc1ccc(OCCN2CCCC2)c(Br)c1)c1cc(Br)c[nH]1.
What is the InChIKey of 4-bromo-N-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]-1H-pyrrole-2-carboxamide?
The InChIKey is ZTYKAZHGHHZJJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23Br2N3O2/c20-15-12-17(23-13-15)19(25)22-6-5-14-3-4-18(16(21)11-14)26-10-9-24-7-1-2-8-24/h3-4,11-13,23H,1-2,5-10H2,(H,22,25).
What are the key properties of 4-bromo-N-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]-1H-pyrrole-2-carboxamide?
4-bromo-N-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]-1H-pyrrole-2-carboxamide has a molecular weight of 485.22 g/mol, XLogP of 3.99, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 44549088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).