7-bromo-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]benzimidazole;ethane;pyrrolidine

C17H28BrN3 — CID 144540932

IUPAC7-bromo-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]benzimidazole;ethane;pyrrolidine
SMILESBrc1ccc2c(c1)CCC1NCNC21.C1CCNC1.CC
InChIInChI=1S/C11H13BrN2.C4H9N.C2H6/c12-8-2-3-9-7(5-8)1-4-10-11(9)14-6-13-10;1-2-4-5-3-1;1-2/h2-3,5,10-11,13-14H,1,4,6H2;5H,1-4H2;1-2H3
InChIKeyTZSHNFZYEUCBHI-UHFFFAOYSA-N
MW354.34 g/mol
LogP3.35
Rot. Bonds

About 7-bromo-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]benzimidazole;ethane;pyrrolidine

7-bromo-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]benzimidazole;ethane;pyrrolidine (PubChem CID 144540932) has the molecular formula C17H28BrN3 and a molecular weight of 354.34 g/mol. Its IUPAC name is 7-bromo-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]benzimidazole;ethane;pyrrolidine.

Molecular Properties

Compound Name7-bromo-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]benzimidazole;ethane;pyrrolidine
PubChem CID144540932
Molecular FormulaC17H28BrN3
Molecular Weight354.34 g/mol
Exact Mass353.15
IUPAC Name7-bromo-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]benzimidazole;ethane;pyrrolidine
SMILESBrc1ccc2c(c1)CCC1NCNC21.C1CCNC1.CC
InChIInChI=1S/C11H13BrN2.C4H9N.C2H6/c12-8-2-3-9-7(5-8)1-4-10-11(9)14-6-13-10;1-2-4-5-3-1;1-2/h2-3,5,10-11,13-14H,1,4,6H2;5H,1-4H2;1-2H3
InChIKeyTZSHNFZYEUCBHI-UHFFFAOYSA-N
XLogP3.35
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.34
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]benzimidazole;ethane;pyrrolidine?
The IUPAC name of 7-bromo-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]benzimidazole;ethane;pyrrolidine (CID 144540932) is 7-bromo-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]benzimidazole;ethane;pyrrolidine.
What is the SMILES notation for 7-bromo-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]benzimidazole;ethane;pyrrolidine?
The canonical SMILES for 7-bromo-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]benzimidazole;ethane;pyrrolidine is Brc1ccc2c(c1)CCC1NCNC21.C1CCNC1.CC.
What is the InChIKey of 7-bromo-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]benzimidazole;ethane;pyrrolidine?
The InChIKey is TZSHNFZYEUCBHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2.C4H9N.C2H6/c12-8-2-3-9-7(5-8)1-4-10-11(9)14-6-13-10;1-2-4-5-3-1;1-2/h2-3,5,10-11,13-14H,1,4,6H2;5H,1-4H2;1-2H3.
What are the key properties of 7-bromo-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]benzimidazole;ethane;pyrrolidine?
7-bromo-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]benzimidazole;ethane;pyrrolidine has a molecular weight of 354.34 g/mol, XLogP of 3.35, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]benzimidazole;ethane;pyrrolidine is sourced from PubChem (CID 144540932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).