(3aS,9bR)-8-methoxy-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole

C16H23NO — CID 100948186

IUPAC(3aS,9bR)-8-methoxy-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole
SMILESCCCN1CC[C@@H]2c3cc(OC)ccc3CC[C@@H]21
InChIInChI=1S/C16H23NO/c1-3-9-17-10-8-14-15-11-13(18-2)6-4-12(15)5-7-16(14)17/h4,6,11,14,16H,3,5,7-10H2,1-2H3/t14-,16+/m1/s1
InChIKeyIZVYXSXJDMOQNY-ZBFHGGJFSA-N
MW245.37 g/mol
LogP3.21
Rot. Bonds3

About (3aS,9bR)-8-methoxy-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole

(3aS,9bR)-8-methoxy-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole (PubChem CID 100948186) has the molecular formula C16H23NO and a molecular weight of 245.37 g/mol. Its IUPAC name is (3aS,9bR)-8-methoxy-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole.

Molecular Properties

Compound Name(3aS,9bR)-8-methoxy-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole
PubChem CID100948186
Molecular FormulaC16H23NO
Molecular Weight245.37 g/mol
Exact Mass245.18
IUPAC Name(3aS,9bR)-8-methoxy-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole
SMILESCCCN1CC[C@@H]2c3cc(OC)ccc3CC[C@@H]21
InChIInChI=1S/C16H23NO/c1-3-9-17-10-8-14-15-11-13(18-2)6-4-12(15)5-7-16(14)17/h4,6,11,14,16H,3,5,7-10H2,1-2H3/t14-,16+/m1/s1
InChIKeyIZVYXSXJDMOQNY-ZBFHGGJFSA-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

Analyze (3aS,9bR)-8-methoxy-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole with MolForge

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Related Compounds

9-methoxy-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine
CID 13293117
4-benzyl-9-methoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline
CID 14039984
(3aR,9bS)-9-methoxy-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole;hydrochloride
CID 67720360
(4aR,10bS)-9-methoxy-4-propyl-1,2,3,4a,5,10b-hexahydrochromeno[3,4-b]pyridine
CID 18603956
6-methoxy-2,3-dihydro-1H-indene-1-thiol
CID 79374496
(4aR,10bR)-4-propyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-8,9-diol;hydrobromide
CID 54581767
3-(6-methoxy-2,3-dihydro-1H-inden-1-yl)-1-methylpiperidine
CID 178102694
1-(6-methoxy-2,3-dihydro-1H-inden-1-yl)propan-1-ol
CID 79368775
1-[4-(6-methoxy-2,3-dihydro-1H-inden-1-yl)piperidin-1-yl]propan-1-one
CID 21461194
4-propyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-8-ol
CID 14039992
6-methoxy-1,2,3,4,4a,9,10,10a-octahydrophenanthrene
CID 134188965
7-methoxy-2-(2-methylpyrrolidin-1-yl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 79247673

Frequently Asked Questions

What is the IUPAC name of (3aS,9bR)-8-methoxy-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole?
The IUPAC name of (3aS,9bR)-8-methoxy-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole (CID 100948186) is (3aS,9bR)-8-methoxy-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole.
What is the SMILES notation for (3aS,9bR)-8-methoxy-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole?
The canonical SMILES for (3aS,9bR)-8-methoxy-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole is CCCN1CC[C@@H]2c3cc(OC)ccc3CC[C@@H]21.
What is the InChIKey of (3aS,9bR)-8-methoxy-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole?
The InChIKey is IZVYXSXJDMOQNY-ZBFHGGJFSA-N. The full InChI is InChI=1S/C16H23NO/c1-3-9-17-10-8-14-15-11-13(18-2)6-4-12(15)5-7-16(14)17/h4,6,11,14,16H,3,5,7-10H2,1-2H3/t14-,16+/m1/s1.
What are the key properties of (3aS,9bR)-8-methoxy-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole?
(3aS,9bR)-8-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 (3aS,9bR)-8-methoxy-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole is sourced from PubChem (CID 100948186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).