[(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(1H-imidazol-5-yl)methanone

C14H21N3O3 — CID 119070558

IUPAC[(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(1H-imidazol-5-yl)methanone
SMILESCO[C@H]1CC[C@@]2(OC)CCN(C(=O)c3cnc[nH]3)[C@H]2C1
InChIInChI=1S/C14H21N3O3/c1-19-10-3-4-14(20-2)5-6-17(12(14)7-10)13(18)11-8-15-9-16-11/h8-10,12H,3-7H2,1-2H3,(H,15,16)/t10-,12-,14+/m0/s1
InChIKeyGUORTAKSMRIVRN-VHRBIJSZSA-N
MW279.34 g/mol
LogP1.21
Rot. Bonds3

About [(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(1H-imidazol-5-yl)methanone

[(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(1H-imidazol-5-yl)methanone (PubChem CID 119070558) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is [(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(1H-imidazol-5-yl)methanone.

Molecular Properties

Compound Name[(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(1H-imidazol-5-yl)methanone
PubChem CID119070558
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name[(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(1H-imidazol-5-yl)methanone
SMILESCO[C@H]1CC[C@@]2(OC)CCN(C(=O)c3cnc[nH]3)[C@H]2C1
InChIInChI=1S/C14H21N3O3/c1-19-10-3-4-14(20-2)5-6-17(12(14)7-10)13(18)11-8-15-9-16-11/h8-10,12H,3-7H2,1-2H3,(H,15,16)/t10-,12-,14+/m0/s1
InChIKeyGUORTAKSMRIVRN-VHRBIJSZSA-N
XLogP1.21
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(1H-imidazol-5-yl)methanone with MolForge

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Related Compounds

[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
CID 119071345
[(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(4-pyrazol-1-ylphenyl)methanone
CID 118794106
[(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(3-methyl-2-pyridinyl)methanone
CID 119069520
[(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(1-methylimidazo[2,1-e]pyrazol-7-yl)methanone
CID 118781555
[(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(2,5-difluorophenyl)methanone
CID 118767909
2-[[(3aR,6R,7aS)-3a-methoxy-1-(pyridine-4-carbonyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]acetic acid
CID 118775845
[(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(5-methyl-1H-imidazol-2-yl)methanone
CID 118768700
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
(3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl)-(2-morpholin-4-ylphenyl)methanone
CID 156607511
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
2-[[(3aR,6S,7aS)-3a-methoxy-1-(2-oxo-1H-pyridine-3-carbonyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]acetic acid
CID 118782077
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

Frequently Asked Questions

What is the IUPAC name of [(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(1H-imidazol-5-yl)methanone?
The IUPAC name of [(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(1H-imidazol-5-yl)methanone (CID 119070558) is [(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(1H-imidazol-5-yl)methanone.
What is the SMILES notation for [(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(1H-imidazol-5-yl)methanone?
The canonical SMILES for [(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(1H-imidazol-5-yl)methanone is CO[C@H]1CC[C@@]2(OC)CCN(C(=O)c3cnc[nH]3)[C@H]2C1.
What is the InChIKey of [(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(1H-imidazol-5-yl)methanone?
The InChIKey is GUORTAKSMRIVRN-VHRBIJSZSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-19-10-3-4-14(20-2)5-6-17(12(14)7-10)13(18)11-8-15-9-16-11/h8-10,12H,3-7H2,1-2H3,(H,15,16)/t10-,12-,14+/m0/s1.
What are the key properties of [(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(1H-imidazol-5-yl)methanone?
[(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(1H-imidazol-5-yl)methanone has a molecular weight of 279.34 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(1H-imidazol-5-yl)methanone is sourced from PubChem (CID 119070558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).