(3aR,9bS)-6-methoxy-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole

C16H23NO — CID 14944883

IUPAC(3aR,9bS)-6-methoxy-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole
SMILESCCCN1CC[C@H]2c3cccc(OC)c3CC[C@H]21
InChIInChI=1S/C16H23NO/c1-3-10-17-11-9-13-12-5-4-6-16(18-2)14(12)7-8-15(13)17/h4-6,13,15H,3,7-11H2,1-2H3/t13-,15+/m0/s1
InChIKeyVUKJBNUKLLGULS-DZGCQCFKSA-N
MW245.37 g/mol
LogP3.21
Rot. Bonds3

About (3aR,9bS)-6-methoxy-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole

(3aR,9bS)-6-methoxy-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole (PubChem CID 14944883) has the molecular formula C16H23NO and a molecular weight of 245.37 g/mol. Its IUPAC name is (3aR,9bS)-6-methoxy-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole.

Molecular Properties

Compound Name(3aR,9bS)-6-methoxy-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole
PubChem CID14944883
Molecular FormulaC16H23NO
Molecular Weight245.37 g/mol
Exact Mass245.18
IUPAC Name(3aR,9bS)-6-methoxy-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole
SMILESCCCN1CC[C@H]2c3cccc(OC)c3CC[C@H]21
InChIInChI=1S/C16H23NO/c1-3-10-17-11-9-13-12-5-4-6-16(18-2)14(12)7-8-15(13)17/h4-6,13,15H,3,7-11H2,1-2H3/t13-,15+/m0/s1
InChIKeyVUKJBNUKLLGULS-DZGCQCFKSA-N
XLogP3.21
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aR,9bS)-6-methoxy-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole?
The IUPAC name of (3aR,9bS)-6-methoxy-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole (CID 14944883) is (3aR,9bS)-6-methoxy-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole.
What is the SMILES notation for (3aR,9bS)-6-methoxy-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole?
The canonical SMILES for (3aR,9bS)-6-methoxy-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole is CCCN1CC[C@H]2c3cccc(OC)c3CC[C@H]21.
What is the InChIKey of (3aR,9bS)-6-methoxy-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole?
The InChIKey is VUKJBNUKLLGULS-DZGCQCFKSA-N. The full InChI is InChI=1S/C16H23NO/c1-3-10-17-11-9-13-12-5-4-6-16(18-2)14(12)7-8-15(13)17/h4-6,13,15H,3,7-11H2,1-2H3/t13-,15+/m0/s1.
What are the key properties of (3aR,9bS)-6-methoxy-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole?
(3aR,9bS)-6-methoxy-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole has a molecular weight of 245.37 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9bS)-6-methoxy-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole is sourced from PubChem (CID 14944883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).