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

C15H20BrN — CID 10851303

IUPAC(3aR,9bS)-9-bromo-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole
SMILESCCCN1CC[C@H]2c3c(Br)cccc3CC[C@H]21
InChIInChI=1S/C15H20BrN/c1-2-9-17-10-8-12-14(17)7-6-11-4-3-5-13(16)15(11)12/h3-5,12,14H,2,6-10H2,1H3/t12-,14-/m1/s1
InChIKeyVCEFUQAZQVYFKS-TZMCWYRMSA-N
MW294.24 g/mol
LogP3.96
Rot. Bonds2

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

(3aR,9bS)-9-bromo-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole (PubChem CID 10851303) has the molecular formula C15H20BrN and a molecular weight of 294.24 g/mol. Its IUPAC name is (3aR,9bS)-9-bromo-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole.

Molecular Properties

Compound Name(3aR,9bS)-9-bromo-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole
PubChem CID10851303
Molecular FormulaC15H20BrN
Molecular Weight294.24 g/mol
Exact Mass293.08
IUPAC Name(3aR,9bS)-9-bromo-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole
SMILESCCCN1CC[C@H]2c3c(Br)cccc3CC[C@H]21
InChIInChI=1S/C15H20BrN/c1-2-9-17-10-8-12-14(17)7-6-11-4-3-5-13(16)15(11)12/h3-5,12,14H,2,6-10H2,1H3/t12-,14-/m1/s1
InChIKeyVCEFUQAZQVYFKS-TZMCWYRMSA-N
XLogP3.96
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.24
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3aR,9bS)-9-bromo-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole?
The IUPAC name of (3aR,9bS)-9-bromo-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole (CID 10851303) is (3aR,9bS)-9-bromo-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole.
What is the SMILES notation for (3aR,9bS)-9-bromo-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole?
The canonical SMILES for (3aR,9bS)-9-bromo-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole is CCCN1CC[C@H]2c3c(Br)cccc3CC[C@H]21.
What is the InChIKey of (3aR,9bS)-9-bromo-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole?
The InChIKey is VCEFUQAZQVYFKS-TZMCWYRMSA-N. The full InChI is InChI=1S/C15H20BrN/c1-2-9-17-10-8-12-14(17)7-6-11-4-3-5-13(16)15(11)12/h3-5,12,14H,2,6-10H2,1H3/t12-,14-/m1/s1.
What are the key properties of (3aR,9bS)-9-bromo-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole?
(3aR,9bS)-9-bromo-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole has a molecular weight of 294.24 g/mol, XLogP of 3.96, 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-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole is sourced from PubChem (CID 10851303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).