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

C17H25NO — CID 10377872

IUPAC(2S,3aR,9bS)-9-methoxy-2-methyl-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole
SMILESCCCN1[C@@H]2CCc3cccc(OC)c3[C@@H]2C[C@@H]1C
InChIInChI=1S/C17H25NO/c1-4-10-18-12(2)11-14-15(18)9-8-13-6-5-7-16(19-3)17(13)14/h5-7,12,14-15H,4,8-11H2,1-3H3/t12-,14+,15+/m0/s1
InChIKeyFWQJZNALGBTYNB-NWANDNLSSA-N
MW259.39 g/mol
LogP3.60
Rot. Bonds3

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

(2S,3aR,9bS)-9-methoxy-2-methyl-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole (PubChem CID 10377872) has the molecular formula C17H25NO and a molecular weight of 259.39 g/mol. Its IUPAC name is (2S,3aR,9bS)-9-methoxy-2-methyl-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole.

Molecular Properties

Compound Name(2S,3aR,9bS)-9-methoxy-2-methyl-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole
PubChem CID10377872
Molecular FormulaC17H25NO
Molecular Weight259.39 g/mol
Exact Mass259.19
IUPAC Name(2S,3aR,9bS)-9-methoxy-2-methyl-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole
SMILESCCCN1[C@@H]2CCc3cccc(OC)c3[C@@H]2C[C@@H]1C
InChIInChI=1S/C17H25NO/c1-4-10-18-12(2)11-14-15(18)9-8-13-6-5-7-16(19-3)17(13)14/h5-7,12,14-15H,4,8-11H2,1-3H3/t12-,14+,15+/m0/s1
InChIKeyFWQJZNALGBTYNB-NWANDNLSSA-N
XLogP3.60
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,3aR,9bS)-9-methoxy-2-methyl-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole?
The IUPAC name of (2S,3aR,9bS)-9-methoxy-2-methyl-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole (CID 10377872) is (2S,3aR,9bS)-9-methoxy-2-methyl-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole.
What is the SMILES notation for (2S,3aR,9bS)-9-methoxy-2-methyl-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole?
The canonical SMILES for (2S,3aR,9bS)-9-methoxy-2-methyl-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole is CCCN1[C@@H]2CCc3cccc(OC)c3[C@@H]2C[C@@H]1C.
What is the InChIKey of (2S,3aR,9bS)-9-methoxy-2-methyl-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole?
The InChIKey is FWQJZNALGBTYNB-NWANDNLSSA-N. The full InChI is InChI=1S/C17H25NO/c1-4-10-18-12(2)11-14-15(18)9-8-13-6-5-7-16(19-3)17(13)14/h5-7,12,14-15H,4,8-11H2,1-3H3/t12-,14+,15+/m0/s1.
What are the key properties of (2S,3aR,9bS)-9-methoxy-2-methyl-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole?
(2S,3aR,9bS)-9-methoxy-2-methyl-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole has a molecular weight of 259.39 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,9bS)-9-methoxy-2-methyl-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole is sourced from PubChem (CID 10377872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).