[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[5-(indol-1-ylmethyl)-1H-pyrazol-3-yl]methanone

C22H24N4O — CID 56743412

IUPAC[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[5-(indol-1-ylmethyl)-1H-pyrazol-3-yl]methanone
SMILESCC1=CC[C@@H]2CN(C(=O)c3cc(Cn4ccc5ccccc54)[nH]n3)C[C@@H]2C1
InChIInChI=1S/C22H24N4O/c1-15-6-7-17-12-26(13-18(17)10-15)22(27)20-11-19(23-24-20)14-25-9-8-16-4-2-3-5-21(16)25/h2-6,8-9,11,17-18H,7,10,12-14H2,1H3,(H,23,24)/t17-,18+/m1/s1
InChIKeyDFPQBQOTUOGSRV-MSOLQXFVSA-N
MW360.46 g/mol
LogP3.84
Rot. Bonds3

About [(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[5-(indol-1-ylmethyl)-1H-pyrazol-3-yl]methanone

[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[5-(indol-1-ylmethyl)-1H-pyrazol-3-yl]methanone (PubChem CID 56743412) has the molecular formula C22H24N4O and a molecular weight of 360.46 g/mol. Its IUPAC name is [(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[5-(indol-1-ylmethyl)-1H-pyrazol-3-yl]methanone.

Molecular Properties

Compound Name[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[5-(indol-1-ylmethyl)-1H-pyrazol-3-yl]methanone
PubChem CID56743412
Molecular FormulaC22H24N4O
Molecular Weight360.46 g/mol
Exact Mass360.20
IUPAC Name[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[5-(indol-1-ylmethyl)-1H-pyrazol-3-yl]methanone
SMILESCC1=CC[C@@H]2CN(C(=O)c3cc(Cn4ccc5ccccc54)[nH]n3)C[C@@H]2C1
InChIInChI=1S/C22H24N4O/c1-15-6-7-17-12-26(13-18(17)10-15)22(27)20-11-19(23-24-20)14-25-9-8-16-4-2-3-5-21(16)25/h2-6,8-9,11,17-18H,7,10,12-14H2,1H3,(H,23,24)/t17-,18+/m1/s1
InChIKeyDFPQBQOTUOGSRV-MSOLQXFVSA-N
XLogP3.84
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[5-(indol-1-ylmethyl)-1H-pyrazol-3-yl]methanone?
The IUPAC name of [(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[5-(indol-1-ylmethyl)-1H-pyrazol-3-yl]methanone (CID 56743412) is [(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[5-(indol-1-ylmethyl)-1H-pyrazol-3-yl]methanone.
What is the SMILES notation for [(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[5-(indol-1-ylmethyl)-1H-pyrazol-3-yl]methanone?
The canonical SMILES for [(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[5-(indol-1-ylmethyl)-1H-pyrazol-3-yl]methanone is CC1=CC[C@@H]2CN(C(=O)c3cc(Cn4ccc5ccccc54)[nH]n3)C[C@@H]2C1.
What is the InChIKey of [(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[5-(indol-1-ylmethyl)-1H-pyrazol-3-yl]methanone?
The InChIKey is DFPQBQOTUOGSRV-MSOLQXFVSA-N. The full InChI is InChI=1S/C22H24N4O/c1-15-6-7-17-12-26(13-18(17)10-15)22(27)20-11-19(23-24-20)14-25-9-8-16-4-2-3-5-21(16)25/h2-6,8-9,11,17-18H,7,10,12-14H2,1H3,(H,23,24)/t17-,18+/m1/s1.
What are the key properties of [(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[5-(indol-1-ylmethyl)-1H-pyrazol-3-yl]methanone?
[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[5-(indol-1-ylmethyl)-1H-pyrazol-3-yl]methanone has a molecular weight of 360.46 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[5-(indol-1-ylmethyl)-1H-pyrazol-3-yl]methanone is sourced from PubChem (CID 56743412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).