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

C15H20FN — CID 10082956

IUPAC(3aR,9bS)-3-(3-fluoropropyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole
SMILESFCCCN1CC[C@H]2c3ccccc3CC[C@H]21
InChIInChI=1S/C15H20FN/c16-9-3-10-17-11-8-14-13-5-2-1-4-12(13)6-7-15(14)17/h1-2,4-5,14-15H,3,6-11H2/t14-,15+/m0/s1
InChIKeyMKFFMCQEHKXNOI-LSDHHAIUSA-N
MW233.33 g/mol
LogP3.15
Rot. Bonds3

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

(3aR,9bS)-3-(3-fluoropropyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole (PubChem CID 10082956) has the molecular formula C15H20FN and a molecular weight of 233.33 g/mol. Its IUPAC name is (3aR,9bS)-3-(3-fluoropropyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole.

Molecular Properties

Compound Name(3aR,9bS)-3-(3-fluoropropyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole
PubChem CID10082956
Molecular FormulaC15H20FN
Molecular Weight233.33 g/mol
Exact Mass233.16
IUPAC Name(3aR,9bS)-3-(3-fluoropropyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole
SMILESFCCCN1CC[C@H]2c3ccccc3CC[C@H]21
InChIInChI=1S/C15H20FN/c16-9-3-10-17-11-8-14-13-5-2-1-4-12(13)6-7-15(14)17/h1-2,4-5,14-15H,3,6-11H2/t14-,15+/m0/s1
InChIKeyMKFFMCQEHKXNOI-LSDHHAIUSA-N
XLogP3.15
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.33
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3aR,9bS)-3-(3-fluoropropyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole?
The IUPAC name of (3aR,9bS)-3-(3-fluoropropyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole (CID 10082956) is (3aR,9bS)-3-(3-fluoropropyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole.
What is the SMILES notation for (3aR,9bS)-3-(3-fluoropropyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole?
The canonical SMILES for (3aR,9bS)-3-(3-fluoropropyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole is FCCCN1CC[C@H]2c3ccccc3CC[C@H]21.
What is the InChIKey of (3aR,9bS)-3-(3-fluoropropyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole?
The InChIKey is MKFFMCQEHKXNOI-LSDHHAIUSA-N. The full InChI is InChI=1S/C15H20FN/c16-9-3-10-17-11-8-14-13-5-2-1-4-12(13)6-7-15(14)17/h1-2,4-5,14-15H,3,6-11H2/t14-,15+/m0/s1.
What are the key properties of (3aR,9bS)-3-(3-fluoropropyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole?
(3aR,9bS)-3-(3-fluoropropyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole has a molecular weight of 233.33 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9bS)-3-(3-fluoropropyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole is sourced from PubChem (CID 10082956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).