(3aR,8bR)-3-benzyl-4-methyl-8b-thiophen-3-yl-1,3a-dihydropyrrolo[2,3-b]indol-2-one

C22H20N2OS — CID 102485739

IUPAC(3aR,8bR)-3-benzyl-4-methyl-8b-thiophen-3-yl-1,3a-dihydropyrrolo[2,3-b]indol-2-one
SMILESCN1c2ccccc2[C@@]2(c3ccsc3)CC(=O)N(Cc3ccccc3)[C@@H]12
InChIInChI=1S/C22H20N2OS/c1-23-19-10-6-5-9-18(19)22(17-11-12-26-15-17)13-20(25)24(21(22)23)14-16-7-3-2-4-8-16/h2-12,15,21H,13-14H2,1H3/t21-,22+/m1/s1
InChIKeyPVPOQUCIBHBTBG-YADHBBJMSA-N
MW360.48 g/mol
LogP4.24
Rot. Bonds3

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

(3aR,8bR)-3-benzyl-4-methyl-8b-thiophen-3-yl-1,3a-dihydropyrrolo[2,3-b]indol-2-one (PubChem CID 102485739) has the molecular formula C22H20N2OS and a molecular weight of 360.48 g/mol. Its IUPAC name is (3aR,8bR)-3-benzyl-4-methyl-8b-thiophen-3-yl-1,3a-dihydropyrrolo[2,3-b]indol-2-one.

Molecular Properties

Compound Name(3aR,8bR)-3-benzyl-4-methyl-8b-thiophen-3-yl-1,3a-dihydropyrrolo[2,3-b]indol-2-one
PubChem CID102485739
Molecular FormulaC22H20N2OS
Molecular Weight360.48 g/mol
Exact Mass360.13
IUPAC Name(3aR,8bR)-3-benzyl-4-methyl-8b-thiophen-3-yl-1,3a-dihydropyrrolo[2,3-b]indol-2-one
SMILESCN1c2ccccc2[C@@]2(c3ccsc3)CC(=O)N(Cc3ccccc3)[C@@H]12
InChIInChI=1S/C22H20N2OS/c1-23-19-10-6-5-9-18(19)22(17-11-12-26-15-17)13-20(25)24(21(22)23)14-16-7-3-2-4-8-16/h2-12,15,21H,13-14H2,1H3/t21-,22+/m1/s1
InChIKeyPVPOQUCIBHBTBG-YADHBBJMSA-N
XLogP4.24
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 102218446
CID 102218446
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CID 175254497
ethyl (2'R,3R)-1-benzyl-5-chloro-2,5'-dioxo-1'-(thiophen-2-ylmethyl)spiro[indole-3,3'-pyrrolidine]-2'-carboxylate
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Frequently Asked Questions

What is the IUPAC name of (3aR,8bR)-3-benzyl-4-methyl-8b-thiophen-3-yl-1,3a-dihydropyrrolo[2,3-b]indol-2-one?
The IUPAC name of (3aR,8bR)-3-benzyl-4-methyl-8b-thiophen-3-yl-1,3a-dihydropyrrolo[2,3-b]indol-2-one (CID 102485739) is (3aR,8bR)-3-benzyl-4-methyl-8b-thiophen-3-yl-1,3a-dihydropyrrolo[2,3-b]indol-2-one.
What is the SMILES notation for (3aR,8bR)-3-benzyl-4-methyl-8b-thiophen-3-yl-1,3a-dihydropyrrolo[2,3-b]indol-2-one?
The canonical SMILES for (3aR,8bR)-3-benzyl-4-methyl-8b-thiophen-3-yl-1,3a-dihydropyrrolo[2,3-b]indol-2-one is CN1c2ccccc2[C@@]2(c3ccsc3)CC(=O)N(Cc3ccccc3)[C@@H]12.
What is the InChIKey of (3aR,8bR)-3-benzyl-4-methyl-8b-thiophen-3-yl-1,3a-dihydropyrrolo[2,3-b]indol-2-one?
The InChIKey is PVPOQUCIBHBTBG-YADHBBJMSA-N. The full InChI is InChI=1S/C22H20N2OS/c1-23-19-10-6-5-9-18(19)22(17-11-12-26-15-17)13-20(25)24(21(22)23)14-16-7-3-2-4-8-16/h2-12,15,21H,13-14H2,1H3/t21-,22+/m1/s1.
What are the key properties of (3aR,8bR)-3-benzyl-4-methyl-8b-thiophen-3-yl-1,3a-dihydropyrrolo[2,3-b]indol-2-one?
(3aR,8bR)-3-benzyl-4-methyl-8b-thiophen-3-yl-1,3a-dihydropyrrolo[2,3-b]indol-2-one has a molecular weight of 360.48 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8bR)-3-benzyl-4-methyl-8b-thiophen-3-yl-1,3a-dihydropyrrolo[2,3-b]indol-2-one is sourced from PubChem (CID 102485739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).