(3aR,8bS)-3-benzyl-8b-(4-bromophenyl)-4-methyl-1,3a-dihydropyrrolo[2,3-b]indol-2-one

C24H21BrN2O — CID 134945962

IUPAC(3aR,8bS)-3-benzyl-8b-(4-bromophenyl)-4-methyl-1,3a-dihydropyrrolo[2,3-b]indol-2-one
SMILESCN1c2ccccc2[C@@]2(c3ccc(Br)cc3)CC(=O)N(Cc3ccccc3)[C@@H]12
InChIInChI=1S/C24H21BrN2O/c1-26-21-10-6-5-9-20(21)24(18-11-13-19(25)14-12-18)15-22(28)27(23(24)26)16-17-7-3-2-4-8-17/h2-14,23H,15-16H2,1H3/t23-,24+/m1/s1
InChIKeyRSTJPKMBYSOWGV-RPWUZVMVSA-N
MW433.35 g/mol
LogP4.94
Rot. Bonds3

About (3aR,8bS)-3-benzyl-8b-(4-bromophenyl)-4-methyl-1,3a-dihydropyrrolo[2,3-b]indol-2-one

(3aR,8bS)-3-benzyl-8b-(4-bromophenyl)-4-methyl-1,3a-dihydropyrrolo[2,3-b]indol-2-one (PubChem CID 134945962) has the molecular formula C24H21BrN2O and a molecular weight of 433.35 g/mol. Its IUPAC name is (3aR,8bS)-3-benzyl-8b-(4-bromophenyl)-4-methyl-1,3a-dihydropyrrolo[2,3-b]indol-2-one.

Molecular Properties

Compound Name(3aR,8bS)-3-benzyl-8b-(4-bromophenyl)-4-methyl-1,3a-dihydropyrrolo[2,3-b]indol-2-one
PubChem CID134945962
Molecular FormulaC24H21BrN2O
Molecular Weight433.35 g/mol
Exact Mass432.08
IUPAC Name(3aR,8bS)-3-benzyl-8b-(4-bromophenyl)-4-methyl-1,3a-dihydropyrrolo[2,3-b]indol-2-one
SMILESCN1c2ccccc2[C@@]2(c3ccc(Br)cc3)CC(=O)N(Cc3ccccc3)[C@@H]12
InChIInChI=1S/C24H21BrN2O/c1-26-21-10-6-5-9-20(21)24(18-11-13-19(25)14-12-18)15-22(28)27(23(24)26)16-17-7-3-2-4-8-17/h2-14,23H,15-16H2,1H3/t23-,24+/m1/s1
InChIKeyRSTJPKMBYSOWGV-RPWUZVMVSA-N
XLogP4.94
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.35
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aR,8bS)-3-benzyl-8b-(4-bromophenyl)-4-methyl-1,3a-dihydropyrrolo[2,3-b]indol-2-one?
The IUPAC name of (3aR,8bS)-3-benzyl-8b-(4-bromophenyl)-4-methyl-1,3a-dihydropyrrolo[2,3-b]indol-2-one (CID 134945962) is (3aR,8bS)-3-benzyl-8b-(4-bromophenyl)-4-methyl-1,3a-dihydropyrrolo[2,3-b]indol-2-one.
What is the SMILES notation for (3aR,8bS)-3-benzyl-8b-(4-bromophenyl)-4-methyl-1,3a-dihydropyrrolo[2,3-b]indol-2-one?
The canonical SMILES for (3aR,8bS)-3-benzyl-8b-(4-bromophenyl)-4-methyl-1,3a-dihydropyrrolo[2,3-b]indol-2-one is CN1c2ccccc2[C@@]2(c3ccc(Br)cc3)CC(=O)N(Cc3ccccc3)[C@@H]12.
What is the InChIKey of (3aR,8bS)-3-benzyl-8b-(4-bromophenyl)-4-methyl-1,3a-dihydropyrrolo[2,3-b]indol-2-one?
The InChIKey is RSTJPKMBYSOWGV-RPWUZVMVSA-N. The full InChI is InChI=1S/C24H21BrN2O/c1-26-21-10-6-5-9-20(21)24(18-11-13-19(25)14-12-18)15-22(28)27(23(24)26)16-17-7-3-2-4-8-17/h2-14,23H,15-16H2,1H3/t23-,24+/m1/s1.
What are the key properties of (3aR,8bS)-3-benzyl-8b-(4-bromophenyl)-4-methyl-1,3a-dihydropyrrolo[2,3-b]indol-2-one?
(3aR,8bS)-3-benzyl-8b-(4-bromophenyl)-4-methyl-1,3a-dihydropyrrolo[2,3-b]indol-2-one has a molecular weight of 433.35 g/mol, XLogP of 4.94, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8bS)-3-benzyl-8b-(4-bromophenyl)-4-methyl-1,3a-dihydropyrrolo[2,3-b]indol-2-one is sourced from PubChem (CID 134945962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).