(3aR,9bS)-9-methoxy-3-propyl-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-one

C16H21NO2 — CID 10038193

IUPAC(3aR,9bS)-9-methoxy-3-propyl-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-one
SMILESCCCN1C(=O)C[C@H]2c3c(cccc3OC)CC[C@H]21
InChIInChI=1S/C16H21NO2/c1-3-9-17-13-8-7-11-5-4-6-14(19-2)16(11)12(13)10-15(17)18/h4-6,12-13H,3,7-10H2,1-2H3/t12-,13-/m1/s1
InChIKeySDAHBXRPTIUEJE-CHWSQXEVSA-N
MW259.35 g/mol
LogP2.74
Rot. Bonds3

About (3aR,9bS)-9-methoxy-3-propyl-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-one

(3aR,9bS)-9-methoxy-3-propyl-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-one (PubChem CID 10038193) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is (3aR,9bS)-9-methoxy-3-propyl-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-one.

Molecular Properties

Compound Name(3aR,9bS)-9-methoxy-3-propyl-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-one
PubChem CID10038193
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name(3aR,9bS)-9-methoxy-3-propyl-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-one
SMILESCCCN1C(=O)C[C@H]2c3c(cccc3OC)CC[C@H]21
InChIInChI=1S/C16H21NO2/c1-3-9-17-13-8-7-11-5-4-6-14(19-2)16(11)12(13)10-15(17)18/h4-6,12-13H,3,7-10H2,1-2H3/t12-,13-/m1/s1
InChIKeySDAHBXRPTIUEJE-CHWSQXEVSA-N
XLogP2.74
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3aR,9bS)-9-methoxy-3-propyl-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-one with MolForge

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Related Compounds

(3aR,9bS)-9-methoxy-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole;hydrochloride
CID 67720360
9-methoxy-2-methyl-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole
CID 23190066
(4aR,9aR)-5-methoxy-2-propyl-4,4a,9,9a-tetrahydroindeno[2,1-c]pyridine-1,3-dione
CID 10061844
(3aS,9bR)-3-(3-cyclohexylpropyl)-6-methoxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-one
CID 131718450
8-methoxy-2-propyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrole;hydrochloride
CID 67755038
(2aR,8bR)-8-methoxy-2-prop-2-enyl-2a,3,4,8b-tetrahydro-1H-naphtho[2,1-b]azete
CID 10059714
5-amino-6-(2-chloro-6-methoxyphenyl)-1-propylpiperidin-2-one
CID 104818740
(3aS,9bR)-9-methoxy-3-prop-2-enyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole
CID 10332035
(2R)-2-(2,6-dimethoxyphenyl)-1-propylpyrrolidine
CID 124500725
1,7-dimethoxy-2,3-dihydro-1H-indene
CID 139893728
[(3aR,9bS)-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-9-yl] N,N-dimethylcarbamate;hydrochloride
CID 24836199
3-(2,6-dimethoxyphenyl)cyclopentan-1-one
CID 112705599

Frequently Asked Questions

What is the IUPAC name of (3aR,9bS)-9-methoxy-3-propyl-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-one?
The IUPAC name of (3aR,9bS)-9-methoxy-3-propyl-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-one (CID 10038193) is (3aR,9bS)-9-methoxy-3-propyl-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-one.
What is the SMILES notation for (3aR,9bS)-9-methoxy-3-propyl-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-one?
The canonical SMILES for (3aR,9bS)-9-methoxy-3-propyl-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-one is CCCN1C(=O)C[C@H]2c3c(cccc3OC)CC[C@H]21.
What is the InChIKey of (3aR,9bS)-9-methoxy-3-propyl-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-one?
The InChIKey is SDAHBXRPTIUEJE-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H21NO2/c1-3-9-17-13-8-7-11-5-4-6-14(19-2)16(11)12(13)10-15(17)18/h4-6,12-13H,3,7-10H2,1-2H3/t12-,13-/m1/s1.
What are the key properties of (3aR,9bS)-9-methoxy-3-propyl-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-one?
(3aR,9bS)-9-methoxy-3-propyl-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-one has a molecular weight of 259.35 g/mol, XLogP of 2.74, 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-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-one is sourced from PubChem (CID 10038193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).