1-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-[(4-fluorophenyl)methyl-methylamino]ethanone

C20H29FN2O3 — CID 119067491

IUPAC1-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-[(4-fluorophenyl)methyl-methylamino]ethanone
SMILESCO[C@@H]1CC[C@@]2(OC)CCN(C(=O)CN(C)Cc3ccc(F)cc3)[C@H]2C1
InChIInChI=1S/C20H29FN2O3/c1-22(13-15-4-6-16(21)7-5-15)14-19(24)23-11-10-20(26-3)9-8-17(25-2)12-18(20)23/h4-7,17-18H,8-14H2,1-3H3/t17-,18+,20-/m1/s1
InChIKeyKIESFYZADRWCAK-WSTZPKSXSA-N
MW364.46 g/mol
LogP2.44
Rot. Bonds6

About 1-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-[(4-fluorophenyl)methyl-methylamino]ethanone

1-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-[(4-fluorophenyl)methyl-methylamino]ethanone (PubChem CID 119067491) has the molecular formula C20H29FN2O3 and a molecular weight of 364.46 g/mol. Its IUPAC name is 1-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-[(4-fluorophenyl)methyl-methylamino]ethanone.

Molecular Properties

Compound Name1-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-[(4-fluorophenyl)methyl-methylamino]ethanone
PubChem CID119067491
Molecular FormulaC20H29FN2O3
Molecular Weight364.46 g/mol
Exact Mass364.22
IUPAC Name1-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-[(4-fluorophenyl)methyl-methylamino]ethanone
SMILESCO[C@@H]1CC[C@@]2(OC)CCN(C(=O)CN(C)Cc3ccc(F)cc3)[C@H]2C1
InChIInChI=1S/C20H29FN2O3/c1-22(13-15-4-6-16(21)7-5-15)14-19(24)23-11-10-20(26-3)9-8-17(25-2)12-18(20)23/h4-7,17-18H,8-14H2,1-3H3/t17-,18+,20-/m1/s1
InChIKeyKIESFYZADRWCAK-WSTZPKSXSA-N
XLogP2.44
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.46
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-[(4-fluorophenyl)methyl-methylamino]ethanone with MolForge

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Related Compounds

1-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-(4-propan-2-ylphenyl)ethanone
CID 119068523
1-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-4-(4-ethylphenyl)butan-1-one
CID 119065679
1-[(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-4-(4-methoxyphenyl)butan-1-one
CID 119073545
[(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(2,5-difluorophenyl)methanone
CID 118767909
1-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-(1H-indol-3-yl)ethanone
CID 118780460
1-[(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-(3,5-difluorophenyl)ethanone
CID 119070041
1-[(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-(4-fluoro-3-methylphenyl)ethanone
CID 119073607
1-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-pyridin-2-ylsulfanylethanone
CID 119066345
(4aS,9aS)-1-[2-[(4-fluorophenyl)methyl-methylamino]acetyl]-4a-methyl-2,3,4,5,7,8,9,9a-octahydropyrido[3,2-b]azepin-6-one
CID 110141655
[(3aR,6S,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-[4-(aminomethyl)phenyl]methanone
CID 118782946
[6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(5-fluoro-2-methoxyphenyl)methanone
CID 156608067
1-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-(8-methylimidazo[1,2-a]pyridin-3-yl)ethanone
CID 118775120

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-[(4-fluorophenyl)methyl-methylamino]ethanone?
The IUPAC name of 1-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-[(4-fluorophenyl)methyl-methylamino]ethanone (CID 119067491) is 1-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-[(4-fluorophenyl)methyl-methylamino]ethanone.
What is the SMILES notation for 1-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-[(4-fluorophenyl)methyl-methylamino]ethanone?
The canonical SMILES for 1-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-[(4-fluorophenyl)methyl-methylamino]ethanone is CO[C@@H]1CC[C@@]2(OC)CCN(C(=O)CN(C)Cc3ccc(F)cc3)[C@H]2C1.
What is the InChIKey of 1-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-[(4-fluorophenyl)methyl-methylamino]ethanone?
The InChIKey is KIESFYZADRWCAK-WSTZPKSXSA-N. The full InChI is InChI=1S/C20H29FN2O3/c1-22(13-15-4-6-16(21)7-5-15)14-19(24)23-11-10-20(26-3)9-8-17(25-2)12-18(20)23/h4-7,17-18H,8-14H2,1-3H3/t17-,18+,20-/m1/s1.
What are the key properties of 1-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-[(4-fluorophenyl)methyl-methylamino]ethanone?
1-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-[(4-fluorophenyl)methyl-methylamino]ethanone has a molecular weight of 364.46 g/mol, XLogP of 2.44, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-[(4-fluorophenyl)methyl-methylamino]ethanone is sourced from PubChem (CID 119067491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).