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

C20H25N3O3 — CID 118794106

IUPAC[(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(4-pyrazol-1-ylphenyl)methanone
SMILESCO[C@H]1CC[C@@]2(OC)CCN(C(=O)c3ccc(-n4cccn4)cc3)[C@H]2C1
InChIInChI=1S/C20H25N3O3/c1-25-17-8-9-20(26-2)10-13-22(18(20)14-17)19(24)15-4-6-16(7-5-15)23-12-3-11-21-23/h3-7,11-12,17-18H,8-10,13-14H2,1-2H3/t17-,18-,20+/m0/s1
InChIKeyZDCRPHJAPSRFBX-CMKODMSKSA-N
MW355.44 g/mol
LogP2.67
Rot. Bonds4

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

[(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(4-pyrazol-1-ylphenyl)methanone (PubChem CID 118794106) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is [(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(4-pyrazol-1-ylphenyl)methanone.

Molecular Properties

Compound Name[(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(4-pyrazol-1-ylphenyl)methanone
PubChem CID118794106
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name[(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(4-pyrazol-1-ylphenyl)methanone
SMILESCO[C@H]1CC[C@@]2(OC)CCN(C(=O)c3ccc(-n4cccn4)cc3)[C@H]2C1
InChIInChI=1S/C20H25N3O3/c1-25-17-8-9-20(26-2)10-13-22(18(20)14-17)19(24)15-4-6-16(7-5-15)23-12-3-11-21-23/h3-7,11-12,17-18H,8-10,13-14H2,1-2H3/t17-,18-,20+/m0/s1
InChIKeyZDCRPHJAPSRFBX-CMKODMSKSA-N
XLogP2.67
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-[4-(tetrazol-1-yl)phenyl]methanone
CID 118794359
(3aR,6R,7aS)-3a,6-dimethoxy-1-[(3-pyrazol-1-ylphenyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole
CID 119061631
[(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(1H-imidazol-5-yl)methanone
CID 119070558
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
1-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-pyridin-2-ylsulfanylethanone
CID 119066345
(3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl)-(2-morpholin-4-ylphenyl)methanone
CID 156607511
[(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,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]-(2,5-difluorophenyl)methanone
CID 118767909
[(3aR,6S,7aS)-6-(2-hydroxyethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-[4-(dimethylamino)phenyl]methanone
CID 119067303
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
5-[(3aR,6R,7aS)-6-(2-hydroxyethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-1H-pyridin-2-one
CID 118790718

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]-(4-pyrazol-1-ylphenyl)methanone?
The IUPAC name of [(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(4-pyrazol-1-ylphenyl)methanone (CID 118794106) is [(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(4-pyrazol-1-ylphenyl)methanone.
What is the SMILES notation for [(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(4-pyrazol-1-ylphenyl)methanone?
The canonical SMILES for [(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(4-pyrazol-1-ylphenyl)methanone is CO[C@H]1CC[C@@]2(OC)CCN(C(=O)c3ccc(-n4cccn4)cc3)[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]-(4-pyrazol-1-ylphenyl)methanone?
The InChIKey is ZDCRPHJAPSRFBX-CMKODMSKSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-25-17-8-9-20(26-2)10-13-22(18(20)14-17)19(24)15-4-6-16(7-5-15)23-12-3-11-21-23/h3-7,11-12,17-18H,8-10,13-14H2,1-2H3/t17-,18-,20+/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]-(4-pyrazol-1-ylphenyl)methanone?
[(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(4-pyrazol-1-ylphenyl)methanone has a molecular weight of 355.44 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 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]-(4-pyrazol-1-ylphenyl)methanone is sourced from PubChem (CID 118794106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).