1-(6-methoxy-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl)propan-1-one

C16H21NO2 — CID 19021486

IUPAC1-(6-methoxy-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl)propan-1-one
SMILESCCC(=O)N1CCC2c3cccc(OC)c3CCC21
InChIInChI=1S/C16H21NO2/c1-3-16(18)17-10-9-12-11-5-4-6-15(19-2)13(11)7-8-14(12)17/h4-6,12,14H,3,7-10H2,1-2H3
InChIKeyGYLGUGMHEHVOIX-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.74
Rot. Bonds2

About 1-(6-methoxy-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl)propan-1-one

1-(6-methoxy-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl)propan-1-one (PubChem CID 19021486) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 1-(6-methoxy-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl)propan-1-one.

Molecular Properties

Compound Name1-(6-methoxy-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl)propan-1-one
PubChem CID19021486
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name1-(6-methoxy-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl)propan-1-one
SMILESCCC(=O)N1CCC2c3cccc(OC)c3CCC21
InChIInChI=1S/C16H21NO2/c1-3-16(18)17-10-9-12-11-5-4-6-15(19-2)13(11)7-8-14(12)17/h4-6,12,14H,3,7-10H2,1-2H3
InChIKeyGYLGUGMHEHVOIX-UHFFFAOYSA-N
XLogP2.74
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
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 1-(6-methoxy-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl)propan-1-one with MolForge

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Related Compounds

(3aS,9bS)-6-methoxy-3-prop-2-enyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole;hydrochloride
CID 67720463
2-[(4aS,10bS)-7-methoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 25178930
1-(4-fluorophenyl)-4-(6-methoxy-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl)butan-1-one
CID 67780162
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-(4-methoxy-2,3-dihydro-1H-inden-1-yl)-2-(pyrrolidin-1-ylmethyl)butan-1-one
CID 139785240
[(4aR)-7,8-dimethoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-naphthalen-1-ylmethanone
CID 58294457
7-methoxy-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine
CID 13432829
5-methoxy-1-methyl-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 115057140
(3aS,9bS)-6-methoxy-1,1,3-trimethyl-3a,4,5,9b-tetrahydrobenzo[e]indol-2-one
CID 10730003
2-amino-2-(4-methoxy-2,3-dihydro-1H-inden-1-yl)acetic acid
CID 83910520
2-fluoro-2-(4-methoxy-2,3-dihydro-1H-inden-1-yl)acetic acid
CID 105481651

Frequently Asked Questions

What is the IUPAC name of 1-(6-methoxy-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl)propan-1-one?
The IUPAC name of 1-(6-methoxy-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl)propan-1-one (CID 19021486) is 1-(6-methoxy-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl)propan-1-one.
What is the SMILES notation for 1-(6-methoxy-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl)propan-1-one?
The canonical SMILES for 1-(6-methoxy-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl)propan-1-one is CCC(=O)N1CCC2c3cccc(OC)c3CCC21.
What is the InChIKey of 1-(6-methoxy-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl)propan-1-one?
The InChIKey is GYLGUGMHEHVOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-3-16(18)17-10-9-12-11-5-4-6-15(19-2)13(11)7-8-14(12)17/h4-6,12,14H,3,7-10H2,1-2H3.
What are the key properties of 1-(6-methoxy-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl)propan-1-one?
1-(6-methoxy-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl)propan-1-one has a molecular weight of 259.35 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methoxy-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl)propan-1-one is sourced from PubChem (CID 19021486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).