(3aS,9bS)-3-methyl-9b-propyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-8-ol;hydrobromide

C16H24BrNO — CID 3042929

IUPAC(3aS,9bS)-3-methyl-9b-propyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-8-ol;hydrobromide
SMILESBr.CCC[C@@]12CCN(C)[C@H]1CCc1ccc(O)cc12
InChIInChI=1S/C16H23NO.BrH/c1-3-8-16-9-10-17(2)15(16)7-5-12-4-6-13(18)11-14(12)16;/h4,6,11,15,18H,3,5,7-10H2,1-2H3;1H/t15-,16-;/m0./s1
InChIKeyZBFPKHXXQJFURG-MOGJOVFKSA-N
MW326.28 g/mol
LogP3.66
Rot. Bonds2

About (3aS,9bS)-3-methyl-9b-propyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-8-ol;hydrobromide

(3aS,9bS)-3-methyl-9b-propyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-8-ol;hydrobromide (PubChem CID 3042929) has the molecular formula C16H24BrNO and a molecular weight of 326.28 g/mol. Its IUPAC name is (3aS,9bS)-3-methyl-9b-propyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-8-ol;hydrobromide.

Molecular Properties

Compound Name(3aS,9bS)-3-methyl-9b-propyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-8-ol;hydrobromide
PubChem CID3042929
Molecular FormulaC16H24BrNO
Molecular Weight326.28 g/mol
Exact Mass325.10
IUPAC Name(3aS,9bS)-3-methyl-9b-propyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-8-ol;hydrobromide
SMILESBr.CCC[C@@]12CCN(C)[C@H]1CCc1ccc(O)cc12
InChIInChI=1S/C16H23NO.BrH/c1-3-8-16-9-10-17(2)15(16)7-5-12-4-6-13(18)11-14(12)16;/h4,6,11,15,18H,3,5,7-10H2,1-2H3;1H/t15-,16-;/m0./s1
InChIKeyZBFPKHXXQJFURG-MOGJOVFKSA-N
XLogP3.66
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.28
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aS,9bS)-3-methyl-9b-propyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-8-ol;hydrobromide?
The IUPAC name of (3aS,9bS)-3-methyl-9b-propyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-8-ol;hydrobromide (CID 3042929) is (3aS,9bS)-3-methyl-9b-propyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-8-ol;hydrobromide.
What is the SMILES notation for (3aS,9bS)-3-methyl-9b-propyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-8-ol;hydrobromide?
The canonical SMILES for (3aS,9bS)-3-methyl-9b-propyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-8-ol;hydrobromide is Br.CCC[C@@]12CCN(C)[C@H]1CCc1ccc(O)cc12.
What is the InChIKey of (3aS,9bS)-3-methyl-9b-propyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-8-ol;hydrobromide?
The InChIKey is ZBFPKHXXQJFURG-MOGJOVFKSA-N. The full InChI is InChI=1S/C16H23NO.BrH/c1-3-8-16-9-10-17(2)15(16)7-5-12-4-6-13(18)11-14(12)16;/h4,6,11,15,18H,3,5,7-10H2,1-2H3;1H/t15-,16-;/m0./s1.
What are the key properties of (3aS,9bS)-3-methyl-9b-propyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-8-ol;hydrobromide?
(3aS,9bS)-3-methyl-9b-propyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-8-ol;hydrobromide has a molecular weight of 326.28 g/mol, XLogP of 3.66, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9bS)-3-methyl-9b-propyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-8-ol;hydrobromide is sourced from PubChem (CID 3042929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).