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

C16H22BrN — CID 10086570

IUPAC(3aR,9bS)-9-bromo-3-butyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole
SMILESCCCCN1CC[C@H]2c3c(Br)cccc3CC[C@H]21
InChIInChI=1S/C16H22BrN/c1-2-3-10-18-11-9-13-15(18)8-7-12-5-4-6-14(17)16(12)13/h4-6,13,15H,2-3,7-11H2,1H3/t13-,15-/m1/s1
InChIKeyBRQVGMJTCISYCF-UKRRQHHQSA-N
MW308.26 g/mol
LogP4.35
Rot. Bonds3

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

(3aR,9bS)-9-bromo-3-butyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole (PubChem CID 10086570) has the molecular formula C16H22BrN and a molecular weight of 308.26 g/mol. Its IUPAC name is (3aR,9bS)-9-bromo-3-butyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole.

Molecular Properties

Compound Name(3aR,9bS)-9-bromo-3-butyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole
PubChem CID10086570
Molecular FormulaC16H22BrN
Molecular Weight308.26 g/mol
Exact Mass307.09
IUPAC Name(3aR,9bS)-9-bromo-3-butyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole
SMILESCCCCN1CC[C@H]2c3c(Br)cccc3CC[C@H]21
InChIInChI=1S/C16H22BrN/c1-2-3-10-18-11-9-13-15(18)8-7-12-5-4-6-14(17)16(12)13/h4-6,13,15H,2-3,7-11H2,1H3/t13-,15-/m1/s1
InChIKeyBRQVGMJTCISYCF-UKRRQHHQSA-N
XLogP4.35
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.26
LogP ≤ 54.35
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-butyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole?
The IUPAC name of (3aR,9bS)-9-bromo-3-butyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole (CID 10086570) is (3aR,9bS)-9-bromo-3-butyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole.
What is the SMILES notation for (3aR,9bS)-9-bromo-3-butyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole?
The canonical SMILES for (3aR,9bS)-9-bromo-3-butyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole is CCCCN1CC[C@H]2c3c(Br)cccc3CC[C@H]21.
What is the InChIKey of (3aR,9bS)-9-bromo-3-butyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole?
The InChIKey is BRQVGMJTCISYCF-UKRRQHHQSA-N. The full InChI is InChI=1S/C16H22BrN/c1-2-3-10-18-11-9-13-15(18)8-7-12-5-4-6-14(17)16(12)13/h4-6,13,15H,2-3,7-11H2,1H3/t13-,15-/m1/s1.
What are the key properties of (3aR,9bS)-9-bromo-3-butyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole?
(3aR,9bS)-9-bromo-3-butyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole has a molecular weight of 308.26 g/mol, XLogP of 4.35, 3 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-butyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole is sourced from PubChem (CID 10086570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).