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

C13H16BrN — CID 10061422

IUPAC(3aR,9bS)-9-bromo-3-methyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole
SMILESCN1CC[C@H]2c3c(Br)cccc3CC[C@H]21
InChIInChI=1S/C13H16BrN/c1-15-8-7-10-12(15)6-5-9-3-2-4-11(14)13(9)10/h2-4,10,12H,5-8H2,1H3/t10-,12-/m1/s1
InChIKeyZAOMCAZYWCQAGK-ZYHUDNBSSA-N
MW266.18 g/mol
LogP3.18
Rot. Bonds

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

(3aR,9bS)-9-bromo-3-methyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole (PubChem CID 10061422) has the molecular formula C13H16BrN and a molecular weight of 266.18 g/mol. Its IUPAC name is (3aR,9bS)-9-bromo-3-methyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole.

Molecular Properties

Compound Name(3aR,9bS)-9-bromo-3-methyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole
PubChem CID10061422
Molecular FormulaC13H16BrN
Molecular Weight266.18 g/mol
Exact Mass265.05
IUPAC Name(3aR,9bS)-9-bromo-3-methyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole
SMILESCN1CC[C@H]2c3c(Br)cccc3CC[C@H]21
InChIInChI=1S/C13H16BrN/c1-15-8-7-10-12(15)6-5-9-3-2-4-11(14)13(9)10/h2-4,10,12H,5-8H2,1H3/t10-,12-/m1/s1
InChIKeyZAOMCAZYWCQAGK-ZYHUDNBSSA-N
XLogP3.18
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.18
LogP ≤ 53.18
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-methyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole?
The IUPAC name of (3aR,9bS)-9-bromo-3-methyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole (CID 10061422) is (3aR,9bS)-9-bromo-3-methyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole.
What is the SMILES notation for (3aR,9bS)-9-bromo-3-methyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole?
The canonical SMILES for (3aR,9bS)-9-bromo-3-methyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole is CN1CC[C@H]2c3c(Br)cccc3CC[C@H]21.
What is the InChIKey of (3aR,9bS)-9-bromo-3-methyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole?
The InChIKey is ZAOMCAZYWCQAGK-ZYHUDNBSSA-N. The full InChI is InChI=1S/C13H16BrN/c1-15-8-7-10-12(15)6-5-9-3-2-4-11(14)13(9)10/h2-4,10,12H,5-8H2,1H3/t10-,12-/m1/s1.
What are the key properties of (3aR,9bS)-9-bromo-3-methyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole?
(3aR,9bS)-9-bromo-3-methyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole has a molecular weight of 266.18 g/mol, XLogP of 3.18, 0 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-methyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole is sourced from PubChem (CID 10061422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).