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

C23H20ClN3 — CID 14661019

IUPAC(3aS,8bS)-1-(4-chlorophenyl)-4-ethyl-3-phenyl-3a,8b-dihydropyrazolo[3,4-b]indole
SMILESCCN1c2ccccc2[C@@H]2C(c3ccc(Cl)cc3)=NN(c3ccccc3)[C@@H]21
InChIInChI=1S/C23H20ClN3/c1-2-26-20-11-7-6-10-19(20)21-22(16-12-14-17(24)15-13-16)25-27(23(21)26)18-8-4-3-5-9-18/h3-15,21,23H,2H2,1H3/t21-,23+/m1/s1
InChIKeyJVAPCOBUGMGBML-GGAORHGYSA-N
MW373.89 g/mol
LogP5.51
Rot. Bonds3

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

(3aS,8bS)-1-(4-chlorophenyl)-4-ethyl-3-phenyl-3a,8b-dihydropyrazolo[3,4-b]indole (PubChem CID 14661019) has the molecular formula C23H20ClN3 and a molecular weight of 373.89 g/mol. Its IUPAC name is (3aS,8bS)-1-(4-chlorophenyl)-4-ethyl-3-phenyl-3a,8b-dihydropyrazolo[3,4-b]indole.

Molecular Properties

Compound Name(3aS,8bS)-1-(4-chlorophenyl)-4-ethyl-3-phenyl-3a,8b-dihydropyrazolo[3,4-b]indole
PubChem CID14661019
Molecular FormulaC23H20ClN3
Molecular Weight373.89 g/mol
Exact Mass373.13
IUPAC Name(3aS,8bS)-1-(4-chlorophenyl)-4-ethyl-3-phenyl-3a,8b-dihydropyrazolo[3,4-b]indole
SMILESCCN1c2ccccc2[C@@H]2C(c3ccc(Cl)cc3)=NN(c3ccccc3)[C@@H]21
InChIInChI=1S/C23H20ClN3/c1-2-26-20-11-7-6-10-19(20)21-22(16-12-14-17(24)15-13-16)25-27(23(21)26)18-8-4-3-5-9-18/h3-15,21,23H,2H2,1H3/t21-,23+/m1/s1
InChIKeyJVAPCOBUGMGBML-GGAORHGYSA-N
XLogP5.51
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.89
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3aS,8bS)-4-ethyl-3-(4-methylphenyl)-1-phenyl-3a,8b-dihydropyrazolo[3,4-b]indole
CID 14661023
(3aS,8bR)-3-(4-chlorophenyl)-1-phenyl-4,8b-dihydro-3aH-indeno[2,1-c]pyrazole
CID 7113051
(3aS,6aS)-5-(2-chlorophenyl)-3-(4-nitrophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 98135081
[(3S,4S)-4-(4-chlorophenyl)-5-(3-methylphenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]methanol
CID 25011052
(3aR,6aR)-3-(4-bromophenyl)-5-(3,5-dichlorophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 124553831
(3aS,6aR)-5-(3-chlorophenyl)-3-(4-methoxyphenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 98199275
[(3R,4S)-5-(4-chlorophenyl)-3-(4-methylbenzoyl)-2-phenyl-3,4-dihydropyrazol-4-yl]-phenylmethanone
CID 10814531
5-(3,5-dichlorophenyl)-3-(4-nitrophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 3769546
7,9-diphenyl-6b,9a-dihydroacenaphthyleno[2,1-c]pyrazole
CID 11837411
(3aR,6aR)-1-(4-chlorophenyl)-3-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrazole
CID 95987199
(3aS,6aR)-1-(4-chlorophenyl)-3-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrazole
CID 95987197
(3aR,6aS)-5-(2-fluorophenyl)-3-(4-nitrophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 98463112

Frequently Asked Questions

What is the IUPAC name of (3aS,8bS)-1-(4-chlorophenyl)-4-ethyl-3-phenyl-3a,8b-dihydropyrazolo[3,4-b]indole?
The IUPAC name of (3aS,8bS)-1-(4-chlorophenyl)-4-ethyl-3-phenyl-3a,8b-dihydropyrazolo[3,4-b]indole (CID 14661019) is (3aS,8bS)-1-(4-chlorophenyl)-4-ethyl-3-phenyl-3a,8b-dihydropyrazolo[3,4-b]indole.
What is the SMILES notation for (3aS,8bS)-1-(4-chlorophenyl)-4-ethyl-3-phenyl-3a,8b-dihydropyrazolo[3,4-b]indole?
The canonical SMILES for (3aS,8bS)-1-(4-chlorophenyl)-4-ethyl-3-phenyl-3a,8b-dihydropyrazolo[3,4-b]indole is CCN1c2ccccc2[C@@H]2C(c3ccc(Cl)cc3)=NN(c3ccccc3)[C@@H]21.
What is the InChIKey of (3aS,8bS)-1-(4-chlorophenyl)-4-ethyl-3-phenyl-3a,8b-dihydropyrazolo[3,4-b]indole?
The InChIKey is JVAPCOBUGMGBML-GGAORHGYSA-N. The full InChI is InChI=1S/C23H20ClN3/c1-2-26-20-11-7-6-10-19(20)21-22(16-12-14-17(24)15-13-16)25-27(23(21)26)18-8-4-3-5-9-18/h3-15,21,23H,2H2,1H3/t21-,23+/m1/s1.
What are the key properties of (3aS,8bS)-1-(4-chlorophenyl)-4-ethyl-3-phenyl-3a,8b-dihydropyrazolo[3,4-b]indole?
(3aS,8bS)-1-(4-chlorophenyl)-4-ethyl-3-phenyl-3a,8b-dihydropyrazolo[3,4-b]indole has a molecular weight of 373.89 g/mol, XLogP of 5.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,8bS)-1-(4-chlorophenyl)-4-ethyl-3-phenyl-3a,8b-dihydropyrazolo[3,4-b]indole is sourced from PubChem (CID 14661019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).