(3aR,6S,7aS)-1-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indole

C20H26FN3O2 — CID 118776075

IUPAC(3aR,6S,7aS)-1-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indole
SMILESCO[C@H]1CC[C@@]2(OC)CCN(Cc3cn[nH]c3-c3cccc(F)c3)[C@H]2C1
InChIInChI=1S/C20H26FN3O2/c1-25-17-6-7-20(26-2)8-9-24(18(20)11-17)13-15-12-22-23-19(15)14-4-3-5-16(21)10-14/h3-5,10,12,17-18H,6-9,11,13H2,1-2H3,(H,22,23)/t17-,18-,20+/m0/s1
InChIKeyXWJQAIKQFQBBCE-CMKODMSKSA-N
MW359.44 g/mol
LogP3.37
Rot. Bonds5

About (3aR,6S,7aS)-1-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indole

(3aR,6S,7aS)-1-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indole (PubChem CID 118776075) has the molecular formula C20H26FN3O2 and a molecular weight of 359.44 g/mol. Its IUPAC name is (3aR,6S,7aS)-1-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indole.

Molecular Properties

Compound Name(3aR,6S,7aS)-1-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indole
PubChem CID118776075
Molecular FormulaC20H26FN3O2
Molecular Weight359.44 g/mol
Exact Mass359.20
IUPAC Name(3aR,6S,7aS)-1-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indole
SMILESCO[C@H]1CC[C@@]2(OC)CCN(Cc3cn[nH]c3-c3cccc(F)c3)[C@H]2C1
InChIInChI=1S/C20H26FN3O2/c1-25-17-6-7-20(26-2)8-9-24(18(20)11-17)13-15-12-22-23-19(15)14-4-3-5-16(21)10-14/h3-5,10,12,17-18H,6-9,11,13H2,1-2H3,(H,22,23)/t17-,18-,20+/m0/s1
InChIKeyXWJQAIKQFQBBCE-CMKODMSKSA-N
XLogP3.37
TPSA50.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.44
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,6S,7aS)-1-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indole?
The IUPAC name of (3aR,6S,7aS)-1-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indole (CID 118776075) is (3aR,6S,7aS)-1-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indole.
What is the SMILES notation for (3aR,6S,7aS)-1-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indole?
The canonical SMILES for (3aR,6S,7aS)-1-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indole is CO[C@H]1CC[C@@]2(OC)CCN(Cc3cn[nH]c3-c3cccc(F)c3)[C@H]2C1.
What is the InChIKey of (3aR,6S,7aS)-1-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indole?
The InChIKey is XWJQAIKQFQBBCE-CMKODMSKSA-N. The full InChI is InChI=1S/C20H26FN3O2/c1-25-17-6-7-20(26-2)8-9-24(18(20)11-17)13-15-12-22-23-19(15)14-4-3-5-16(21)10-14/h3-5,10,12,17-18H,6-9,11,13H2,1-2H3,(H,22,23)/t17-,18-,20+/m0/s1.
What are the key properties of (3aR,6S,7aS)-1-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indole?
(3aR,6S,7aS)-1-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indole has a molecular weight of 359.44 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,7aS)-1-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indole is sourced from PubChem (CID 118776075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).