2,3,3a,4,5,5a-hexahydro-1H-benzo[e]indol-6-ol;hydrobromide

C12H16BrNO — CID 67853054

IUPAC2,3,3a,4,5,5a-hexahydro-1H-benzo[e]indol-6-ol;hydrobromide
SMILESBr.OC1=CC=CC2=C3CCNC3CCC12
InChIInChI=1S/C12H15NO.BrH/c14-12-3-1-2-8-9-6-7-13-11(9)5-4-10(8)12;/h1-3,10-11,13-14H,4-7H2;1H
InChIKeyACCDGXMIYUBAMC-UHFFFAOYSA-N
MW270.17 g/mol
LogP2.64
Rot. Bonds

About 2,3,3a,4,5,5a-hexahydro-1H-benzo[e]indol-6-ol;hydrobromide

2,3,3a,4,5,5a-hexahydro-1H-benzo[e]indol-6-ol;hydrobromide (PubChem CID 67853054) has the molecular formula C12H16BrNO and a molecular weight of 270.17 g/mol. Its IUPAC name is 2,3,3a,4,5,5a-hexahydro-1H-benzo[e]indol-6-ol;hydrobromide.

Molecular Properties

Compound Name2,3,3a,4,5,5a-hexahydro-1H-benzo[e]indol-6-ol;hydrobromide
PubChem CID67853054
Molecular FormulaC12H16BrNO
Molecular Weight270.17 g/mol
Exact Mass269.04
IUPAC Name2,3,3a,4,5,5a-hexahydro-1H-benzo[e]indol-6-ol;hydrobromide
SMILESBr.OC1=CC=CC2=C3CCNC3CCC12
InChIInChI=1S/C12H15NO.BrH/c14-12-3-1-2-8-9-6-7-13-11(9)5-4-10(8)12;/h1-3,10-11,13-14H,4-7H2;1H
InChIKeyACCDGXMIYUBAMC-UHFFFAOYSA-N
XLogP2.64
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.17
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,5a-hexahydro-1H-benzo[e]indol-6-ol;hydrobromide?
The IUPAC name of 2,3,3a,4,5,5a-hexahydro-1H-benzo[e]indol-6-ol;hydrobromide (CID 67853054) is 2,3,3a,4,5,5a-hexahydro-1H-benzo[e]indol-6-ol;hydrobromide.
What is the SMILES notation for 2,3,3a,4,5,5a-hexahydro-1H-benzo[e]indol-6-ol;hydrobromide?
The canonical SMILES for 2,3,3a,4,5,5a-hexahydro-1H-benzo[e]indol-6-ol;hydrobromide is Br.OC1=CC=CC2=C3CCNC3CCC12.
What is the InChIKey of 2,3,3a,4,5,5a-hexahydro-1H-benzo[e]indol-6-ol;hydrobromide?
The InChIKey is ACCDGXMIYUBAMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO.BrH/c14-12-3-1-2-8-9-6-7-13-11(9)5-4-10(8)12;/h1-3,10-11,13-14H,4-7H2;1H.
What are the key properties of 2,3,3a,4,5,5a-hexahydro-1H-benzo[e]indol-6-ol;hydrobromide?
2,3,3a,4,5,5a-hexahydro-1H-benzo[e]indol-6-ol;hydrobromide has a molecular weight of 270.17 g/mol, XLogP of 2.64, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4,5,5a-hexahydro-1H-benzo[e]indol-6-ol;hydrobromide is sourced from PubChem (CID 67853054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).