(3aS,8bS)-4-ethyl-3-(4-methylphenyl)-1-phenyl-3a,8b-dihydropyrazolo[3,4-b]indole

C24H23N3 — CID 14661023

IUPAC(3aS,8bS)-4-ethyl-3-(4-methylphenyl)-1-phenyl-3a,8b-dihydropyrazolo[3,4-b]indole
SMILESCCN1c2ccccc2[C@@H]2C(c3ccccc3)=NN(c3ccc(C)cc3)[C@@H]21
InChIInChI=1S/C24H23N3/c1-3-26-21-12-8-7-11-20(21)22-23(18-9-5-4-6-10-18)25-27(24(22)26)19-15-13-17(2)14-16-19/h4-16,22,24H,3H2,1-2H3/t22-,24+/m1/s1
InChIKeyRJNXFIPQXZCIOX-VWNXMTODSA-N
MW353.47 g/mol
LogP5.17
Rot. Bonds3

About (3aS,8bS)-4-ethyl-3-(4-methylphenyl)-1-phenyl-3a,8b-dihydropyrazolo[3,4-b]indole

(3aS,8bS)-4-ethyl-3-(4-methylphenyl)-1-phenyl-3a,8b-dihydropyrazolo[3,4-b]indole (PubChem CID 14661023) has the molecular formula C24H23N3 and a molecular weight of 353.47 g/mol. Its IUPAC name is (3aS,8bS)-4-ethyl-3-(4-methylphenyl)-1-phenyl-3a,8b-dihydropyrazolo[3,4-b]indole.

Molecular Properties

Compound Name(3aS,8bS)-4-ethyl-3-(4-methylphenyl)-1-phenyl-3a,8b-dihydropyrazolo[3,4-b]indole
PubChem CID14661023
Molecular FormulaC24H23N3
Molecular Weight353.47 g/mol
Exact Mass353.19
IUPAC Name(3aS,8bS)-4-ethyl-3-(4-methylphenyl)-1-phenyl-3a,8b-dihydropyrazolo[3,4-b]indole
SMILESCCN1c2ccccc2[C@@H]2C(c3ccccc3)=NN(c3ccc(C)cc3)[C@@H]21
InChIInChI=1S/C24H23N3/c1-3-26-21-12-8-7-11-20(21)22-23(18-9-5-4-6-10-18)25-27(24(22)26)19-15-13-17(2)14-16-19/h4-16,22,24H,3H2,1-2H3/t22-,24+/m1/s1
InChIKeyRJNXFIPQXZCIOX-VWNXMTODSA-N
XLogP5.17
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.47
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3aS,8bS)-1-(4-chlorophenyl)-4-ethyl-3-phenyl-3a,8b-dihydropyrazolo[3,4-b]indole
CID 14661019
7,9-diphenyl-6b,9a-dihydroacenaphthyleno[2,1-c]pyrazole
CID 11837411
(3aS,8bR)-3-(4-chlorophenyl)-1-phenyl-4,8b-dihydro-3aH-indeno[2,1-c]pyrazole
CID 7113051
(2R)-1-ethyl-3-methyl-2-phenyl-2H-quinoline
CID 132598262
4-(4-methylphenyl)-2,6-diphenyl-1,3,4,5-thiatriazine
CID 14930639
3-benzyl-4-ethyl-2,5-diphenyl-3,4-dihydropyrazole
CID 102136182
2-phenyl-3a,4-dihydro-3H-pyrazolo[1,5-a]indol-3-ol
CID 15637036
(3aS,6aS)-5-(2-methoxyphenyl)-3-(4-nitrophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 98154380
(3aS,5S,9bR)-5-ethyl-4-methyl-1-phenyl-5,9b-dihydro-3aH-[1,2]oxazolo[5,4-c]isoquinoline
CID 10637406
(3R,4R)-4-imidazol-1-yl-3,5-bis(4-methylphenyl)-2-phenyl-3,4-dihydropyrazole
CID 44577127
(3aR,6aS)-5-(2-fluorophenyl)-3-(4-nitrophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 98463112
[4-[(3aS,6aR)-3-(4-methoxyphenyl)-4,6-dioxo-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazol-5-yl]phenyl] acetate
CID 98451615

Frequently Asked Questions

What is the IUPAC name of (3aS,8bS)-4-ethyl-3-(4-methylphenyl)-1-phenyl-3a,8b-dihydropyrazolo[3,4-b]indole?
The IUPAC name of (3aS,8bS)-4-ethyl-3-(4-methylphenyl)-1-phenyl-3a,8b-dihydropyrazolo[3,4-b]indole (CID 14661023) is (3aS,8bS)-4-ethyl-3-(4-methylphenyl)-1-phenyl-3a,8b-dihydropyrazolo[3,4-b]indole.
What is the SMILES notation for (3aS,8bS)-4-ethyl-3-(4-methylphenyl)-1-phenyl-3a,8b-dihydropyrazolo[3,4-b]indole?
The canonical SMILES for (3aS,8bS)-4-ethyl-3-(4-methylphenyl)-1-phenyl-3a,8b-dihydropyrazolo[3,4-b]indole is CCN1c2ccccc2[C@@H]2C(c3ccccc3)=NN(c3ccc(C)cc3)[C@@H]21.
What is the InChIKey of (3aS,8bS)-4-ethyl-3-(4-methylphenyl)-1-phenyl-3a,8b-dihydropyrazolo[3,4-b]indole?
The InChIKey is RJNXFIPQXZCIOX-VWNXMTODSA-N. The full InChI is InChI=1S/C24H23N3/c1-3-26-21-12-8-7-11-20(21)22-23(18-9-5-4-6-10-18)25-27(24(22)26)19-15-13-17(2)14-16-19/h4-16,22,24H,3H2,1-2H3/t22-,24+/m1/s1.
What are the key properties of (3aS,8bS)-4-ethyl-3-(4-methylphenyl)-1-phenyl-3a,8b-dihydropyrazolo[3,4-b]indole?
(3aS,8bS)-4-ethyl-3-(4-methylphenyl)-1-phenyl-3a,8b-dihydropyrazolo[3,4-b]indole has a molecular weight of 353.47 g/mol, XLogP of 5.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,8bS)-4-ethyl-3-(4-methylphenyl)-1-phenyl-3a,8b-dihydropyrazolo[3,4-b]indole is sourced from PubChem (CID 14661023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).