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

C16H23NO — CID 10332127

IUPAC(3aR,9bS)-9-methoxy-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole
SMILESCCCN1CC[C@H]2c3c(cccc3OC)CC[C@H]21
InChIInChI=1S/C16H23NO/c1-3-10-17-11-9-13-14(17)8-7-12-5-4-6-15(18-2)16(12)13/h4-6,13-14H,3,7-11H2,1-2H3/t13-,14-/m1/s1
InChIKeyHPUKPOAWHHZLIX-ZIAGYGMSSA-N
MW245.37 g/mol
LogP3.21
Rot. Bonds3

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

(3aR,9bS)-9-methoxy-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole (PubChem CID 10332127) has the molecular formula C16H23NO and a molecular weight of 245.37 g/mol. Its IUPAC name is (3aR,9bS)-9-methoxy-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole.

Molecular Properties

Compound Name(3aR,9bS)-9-methoxy-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole
PubChem CID10332127
Molecular FormulaC16H23NO
Molecular Weight245.37 g/mol
Exact Mass245.18
IUPAC Name(3aR,9bS)-9-methoxy-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole
SMILESCCCN1CC[C@H]2c3c(cccc3OC)CC[C@H]21
InChIInChI=1S/C16H23NO/c1-3-10-17-11-9-13-14(17)8-7-12-5-4-6-15(18-2)16(12)13/h4-6,13-14H,3,7-11H2,1-2H3/t13-,14-/m1/s1
InChIKeyHPUKPOAWHHZLIX-ZIAGYGMSSA-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)-9-methoxy-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole?
The IUPAC name of (3aR,9bS)-9-methoxy-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole (CID 10332127) is (3aR,9bS)-9-methoxy-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole.
What is the SMILES notation for (3aR,9bS)-9-methoxy-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole?
The canonical SMILES for (3aR,9bS)-9-methoxy-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole is CCCN1CC[C@H]2c3c(cccc3OC)CC[C@H]21.
What is the InChIKey of (3aR,9bS)-9-methoxy-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole?
The InChIKey is HPUKPOAWHHZLIX-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H23NO/c1-3-10-17-11-9-13-14(17)8-7-12-5-4-6-15(18-2)16(12)13/h4-6,13-14H,3,7-11H2,1-2H3/t13-,14-/m1/s1.
What are the key properties of (3aR,9bS)-9-methoxy-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole?
(3aR,9bS)-9-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)-9-methoxy-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole is sourced from PubChem (CID 10332127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).