(3aS,9bR)-3-(3-cyclohexylpropyl)-6-methoxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-one

C22H31NO2 — CID 131718450

IUPAC(3aS,9bR)-3-(3-cyclohexylpropyl)-6-methoxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-one
SMILESCOc1cccc2c1CC[C@H]1[C@@H]2CC(=O)N1CCCC1CCCCC1
InChIInChI=1S/C22H31NO2/c1-25-21-11-5-10-17-18(21)12-13-20-19(17)15-22(24)23(20)14-6-9-16-7-3-2-4-8-16/h5,10-11,16,19-20H,2-4,6-9,12-15H2,1H3/t19-,20+/m1/s1
InChIKeyDWWNYSZGOYPOCI-UXHICEINSA-N
MW341.50 g/mol
LogP4.69
Rot. Bonds5

About (3aS,9bR)-3-(3-cyclohexylpropyl)-6-methoxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-one

(3aS,9bR)-3-(3-cyclohexylpropyl)-6-methoxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-one (PubChem CID 131718450) has the molecular formula C22H31NO2 and a molecular weight of 341.50 g/mol. Its IUPAC name is (3aS,9bR)-3-(3-cyclohexylpropyl)-6-methoxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-one.

Molecular Properties

Compound Name(3aS,9bR)-3-(3-cyclohexylpropyl)-6-methoxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-one
PubChem CID131718450
Molecular FormulaC22H31NO2
Molecular Weight341.50 g/mol
Exact Mass341.24
IUPAC Name(3aS,9bR)-3-(3-cyclohexylpropyl)-6-methoxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-one
SMILESCOc1cccc2c1CC[C@H]1[C@@H]2CC(=O)N1CCCC1CCCCC1
InChIInChI=1S/C22H31NO2/c1-25-21-11-5-10-17-18(21)12-13-20-19(17)15-22(24)23(20)14-6-9-16-7-3-2-4-8-16/h5,10-11,16,19-20H,2-4,6-9,12-15H2,1H3/t19-,20+/m1/s1
InChIKeyDWWNYSZGOYPOCI-UXHICEINSA-N
XLogP4.69
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3aS,9bR)-3-(3-cyclohexylpropyl)-6-methoxy-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-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-one
CID 10038193
[3-(3-cyclohexylpropyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] N,N-dimethylcarbamate;hydrochloride
CID 19021451
1-cyclohexyl-4-[3-[(1S)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]propyl]piperazine
CID 11428679
(3aS,9bS)-6-methoxy-1,1,3-trimethyl-3a,4,5,9b-tetrahydrobenzo[e]indol-2-one
CID 10730003
4-cyclohexyl-1-[3-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)propyl]piperidine
CID 44598136
1-[5-[(3aS,9bR)-6-methoxy-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl]pentyl]-4,4-dimethylpiperidine-2,6-dione
CID 131718493
1-[4-(6-methoxy-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl)butyl]-4,4-dimethylpiperidine-2,6-dione;hydrochloride
CID 19021507
1-cyclohexyl-N-[(1R)-4-methoxy-2,3-dihydro-1H-inden-1-yl]methanesulfonamide
CID 99631969
1-(6-methoxy-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl)propan-1-one
CID 19021486
1-cyclohexyl-4-[6-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)hexyl]piperazine
CID 11281378
N-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-amine
CID 51003104
1-[4-[3-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)propyl]piperazin-1-yl]ethanone
CID 10830296

Frequently Asked Questions

What is the IUPAC name of (3aS,9bR)-3-(3-cyclohexylpropyl)-6-methoxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-one?
The IUPAC name of (3aS,9bR)-3-(3-cyclohexylpropyl)-6-methoxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-one (CID 131718450) is (3aS,9bR)-3-(3-cyclohexylpropyl)-6-methoxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-one.
What is the SMILES notation for (3aS,9bR)-3-(3-cyclohexylpropyl)-6-methoxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-one?
The canonical SMILES for (3aS,9bR)-3-(3-cyclohexylpropyl)-6-methoxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-one is COc1cccc2c1CC[C@H]1[C@@H]2CC(=O)N1CCCC1CCCCC1.
What is the InChIKey of (3aS,9bR)-3-(3-cyclohexylpropyl)-6-methoxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-one?
The InChIKey is DWWNYSZGOYPOCI-UXHICEINSA-N. The full InChI is InChI=1S/C22H31NO2/c1-25-21-11-5-10-17-18(21)12-13-20-19(17)15-22(24)23(20)14-6-9-16-7-3-2-4-8-16/h5,10-11,16,19-20H,2-4,6-9,12-15H2,1H3/t19-,20+/m1/s1.
What are the key properties of (3aS,9bR)-3-(3-cyclohexylpropyl)-6-methoxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-one?
(3aS,9bR)-3-(3-cyclohexylpropyl)-6-methoxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-one has a molecular weight of 341.50 g/mol, XLogP of 4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9bR)-3-(3-cyclohexylpropyl)-6-methoxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-one is sourced from PubChem (CID 131718450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).