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

C20H27N3O2 — CID 119061631

IUPAC(3aR,6R,7aS)-3a,6-dimethoxy-1-[(3-pyrazol-1-ylphenyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole
SMILESCO[C@@H]1CC[C@@]2(OC)CCN(Cc3cccc(-n4cccn4)c3)[C@H]2C1
InChIInChI=1S/C20H27N3O2/c1-24-18-7-8-20(25-2)9-12-22(19(20)14-18)15-16-5-3-6-17(13-16)23-11-4-10-21-23/h3-6,10-11,13,18-19H,7-9,12,14-15H2,1-2H3/t18-,19+,20-/m1/s1
InChIKeyUXKVRNWLSXOAKX-HSALFYBXSA-N
MW341.45 g/mol
LogP3.03
Rot. Bonds5

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

(3aR,6R,7aS)-3a,6-dimethoxy-1-[(3-pyrazol-1-ylphenyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole (PubChem CID 119061631) has the molecular formula C20H27N3O2 and a molecular weight of 341.45 g/mol. Its IUPAC name is (3aR,6R,7aS)-3a,6-dimethoxy-1-[(3-pyrazol-1-ylphenyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole.

Molecular Properties

Compound Name(3aR,6R,7aS)-3a,6-dimethoxy-1-[(3-pyrazol-1-ylphenyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole
PubChem CID119061631
Molecular FormulaC20H27N3O2
Molecular Weight341.45 g/mol
Exact Mass341.21
IUPAC Name(3aR,6R,7aS)-3a,6-dimethoxy-1-[(3-pyrazol-1-ylphenyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole
SMILESCO[C@@H]1CC[C@@]2(OC)CCN(Cc3cccc(-n4cccn4)c3)[C@H]2C1
InChIInChI=1S/C20H27N3O2/c1-24-18-7-8-20(25-2)9-12-22(19(20)14-18)15-16-5-3-6-17(13-16)23-11-4-10-21-23/h3-6,10-11,13,18-19H,7-9,12,14-15H2,1-2H3/t18-,19+,20-/m1/s1
InChIKeyUXKVRNWLSXOAKX-HSALFYBXSA-N
XLogP3.03
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aR,6R,7aS)-3a,6-dimethoxy-1-[(3-pyrazol-1-ylphenyl)methyl]-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,6R,7aS)-3a,6-dimethoxy-1-[(3-pyrazol-1-ylphenyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole?
The IUPAC name of (3aR,6R,7aS)-3a,6-dimethoxy-1-[(3-pyrazol-1-ylphenyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole (CID 119061631) is (3aR,6R,7aS)-3a,6-dimethoxy-1-[(3-pyrazol-1-ylphenyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole.
What is the SMILES notation for (3aR,6R,7aS)-3a,6-dimethoxy-1-[(3-pyrazol-1-ylphenyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole?
The canonical SMILES for (3aR,6R,7aS)-3a,6-dimethoxy-1-[(3-pyrazol-1-ylphenyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole is CO[C@@H]1CC[C@@]2(OC)CCN(Cc3cccc(-n4cccn4)c3)[C@H]2C1.
What is the InChIKey of (3aR,6R,7aS)-3a,6-dimethoxy-1-[(3-pyrazol-1-ylphenyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole?
The InChIKey is UXKVRNWLSXOAKX-HSALFYBXSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-24-18-7-8-20(25-2)9-12-22(19(20)14-18)15-16-5-3-6-17(13-16)23-11-4-10-21-23/h3-6,10-11,13,18-19H,7-9,12,14-15H2,1-2H3/t18-,19+,20-/m1/s1.
What are the key properties of (3aR,6R,7aS)-3a,6-dimethoxy-1-[(3-pyrazol-1-ylphenyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole?
(3aR,6R,7aS)-3a,6-dimethoxy-1-[(3-pyrazol-1-ylphenyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole has a molecular weight of 341.45 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6R,7aS)-3a,6-dimethoxy-1-[(3-pyrazol-1-ylphenyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole is sourced from PubChem (CID 119061631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).