(3aR,9bS)-9-bromo-3-prop-2-enyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole

C15H18BrN — CID 10424408

IUPAC(3aR,9bS)-9-bromo-3-prop-2-enyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole
SMILESC=CCN1CC[C@H]2c3c(Br)cccc3CC[C@H]21
InChIInChI=1S/C15H18BrN/c1-2-9-17-10-8-12-14(17)7-6-11-4-3-5-13(16)15(11)12/h2-5,12,14H,1,6-10H2/t12-,14-/m1/s1
InChIKeyACZSQSNJZPULJH-TZMCWYRMSA-N
MW292.22 g/mol
LogP3.74
Rot. Bonds2

About (3aR,9bS)-9-bromo-3-prop-2-enyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole

(3aR,9bS)-9-bromo-3-prop-2-enyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole (PubChem CID 10424408) has the molecular formula C15H18BrN and a molecular weight of 292.22 g/mol. Its IUPAC name is (3aR,9bS)-9-bromo-3-prop-2-enyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole.

Molecular Properties

Compound Name(3aR,9bS)-9-bromo-3-prop-2-enyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole
PubChem CID10424408
Molecular FormulaC15H18BrN
Molecular Weight292.22 g/mol
Exact Mass291.06
IUPAC Name(3aR,9bS)-9-bromo-3-prop-2-enyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole
SMILESC=CCN1CC[C@H]2c3c(Br)cccc3CC[C@H]21
InChIInChI=1S/C15H18BrN/c1-2-9-17-10-8-12-14(17)7-6-11-4-3-5-13(16)15(11)12/h2-5,12,14H,1,6-10H2/t12-,14-/m1/s1
InChIKeyACZSQSNJZPULJH-TZMCWYRMSA-N
XLogP3.74
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.22
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,9bS)-9-bromo-3-prop-2-enyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole?
The IUPAC name of (3aR,9bS)-9-bromo-3-prop-2-enyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole (CID 10424408) is (3aR,9bS)-9-bromo-3-prop-2-enyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole.
What is the SMILES notation for (3aR,9bS)-9-bromo-3-prop-2-enyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole?
The canonical SMILES for (3aR,9bS)-9-bromo-3-prop-2-enyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole is C=CCN1CC[C@H]2c3c(Br)cccc3CC[C@H]21.
What is the InChIKey of (3aR,9bS)-9-bromo-3-prop-2-enyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole?
The InChIKey is ACZSQSNJZPULJH-TZMCWYRMSA-N. The full InChI is InChI=1S/C15H18BrN/c1-2-9-17-10-8-12-14(17)7-6-11-4-3-5-13(16)15(11)12/h2-5,12,14H,1,6-10H2/t12-,14-/m1/s1.
What are the key properties of (3aR,9bS)-9-bromo-3-prop-2-enyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole?
(3aR,9bS)-9-bromo-3-prop-2-enyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole has a molecular weight of 292.22 g/mol, XLogP of 3.74, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9bS)-9-bromo-3-prop-2-enyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole is sourced from PubChem (CID 10424408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).