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

C15H21N — CID 10420841

IUPAC(3aR,9bS)-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole
SMILESCCCN1CC[C@H]2c3ccccc3CC[C@H]21
InChIInChI=1S/C15H21N/c1-2-10-16-11-9-14-13-6-4-3-5-12(13)7-8-15(14)16/h3-6,14-15H,2,7-11H2,1H3/t14-,15+/m0/s1
InChIKeyANSBSVSYIULXCZ-LSDHHAIUSA-N
MW215.34 g/mol
LogP3.20
Rot. Bonds2

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

(3aR,9bS)-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole (PubChem CID 10420841) has the molecular formula C15H21N and a molecular weight of 215.34 g/mol. Its IUPAC name is (3aR,9bS)-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole.

Molecular Properties

Compound Name(3aR,9bS)-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole
PubChem CID10420841
Molecular FormulaC15H21N
Molecular Weight215.34 g/mol
Exact Mass215.17
IUPAC Name(3aR,9bS)-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole
SMILESCCCN1CC[C@H]2c3ccccc3CC[C@H]21
InChIInChI=1S/C15H21N/c1-2-10-16-11-9-14-13-6-4-3-5-12(13)7-8-15(14)16/h3-6,14-15H,2,7-11H2,1H3/t14-,15+/m0/s1
InChIKeyANSBSVSYIULXCZ-LSDHHAIUSA-N
XLogP3.20
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.34
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3aR,9bS)-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole?
The IUPAC name of (3aR,9bS)-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole (CID 10420841) is (3aR,9bS)-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole.
What is the SMILES notation for (3aR,9bS)-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole?
The canonical SMILES for (3aR,9bS)-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole is CCCN1CC[C@H]2c3ccccc3CC[C@H]21.
What is the InChIKey of (3aR,9bS)-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole?
The InChIKey is ANSBSVSYIULXCZ-LSDHHAIUSA-N. The full InChI is InChI=1S/C15H21N/c1-2-10-16-11-9-14-13-6-4-3-5-12(13)7-8-15(14)16/h3-6,14-15H,2,7-11H2,1H3/t14-,15+/m0/s1.
What are the key properties of (3aR,9bS)-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole?
(3aR,9bS)-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole has a molecular weight of 215.34 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9bS)-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole is sourced from PubChem (CID 10420841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).