(3aS,8bS)-3,4-dibenzyl-6,6,8b-trimethyl-1,3a,5,7-tetrahydropyrrolo[2,3-b]indole-2,8-dione

C27H30N2O2 — CID 10549730

IUPAC(3aS,8bS)-3,4-dibenzyl-6,6,8b-trimethyl-1,3a,5,7-tetrahydropyrrolo[2,3-b]indole-2,8-dione
SMILESCC1(C)CC(=O)C2=C(C1)N(Cc1ccccc1)[C@H]1N(Cc3ccccc3)C(=O)C[C@@]21C
InChIInChI=1S/C27H30N2O2/c1-26(2)14-21-24(22(30)15-26)27(3)16-23(31)29(18-20-12-8-5-9-13-20)25(27)28(21)17-19-10-6-4-7-11-19/h4-13,25H,14-18H2,1-3H3/t25-,27-/m0/s1
InChIKeyRUPDFJPCQWSNRL-BDYUSTAISA-N
MW414.55 g/mol
LogP4.91
Rot. Bonds4

About (3aS,8bS)-3,4-dibenzyl-6,6,8b-trimethyl-1,3a,5,7-tetrahydropyrrolo[2,3-b]indole-2,8-dione

(3aS,8bS)-3,4-dibenzyl-6,6,8b-trimethyl-1,3a,5,7-tetrahydropyrrolo[2,3-b]indole-2,8-dione (PubChem CID 10549730) has the molecular formula C27H30N2O2 and a molecular weight of 414.55 g/mol. Its IUPAC name is (3aS,8bS)-3,4-dibenzyl-6,6,8b-trimethyl-1,3a,5,7-tetrahydropyrrolo[2,3-b]indole-2,8-dione.

Molecular Properties

Compound Name(3aS,8bS)-3,4-dibenzyl-6,6,8b-trimethyl-1,3a,5,7-tetrahydropyrrolo[2,3-b]indole-2,8-dione
PubChem CID10549730
Molecular FormulaC27H30N2O2
Molecular Weight414.55 g/mol
Exact Mass414.23
IUPAC Name(3aS,8bS)-3,4-dibenzyl-6,6,8b-trimethyl-1,3a,5,7-tetrahydropyrrolo[2,3-b]indole-2,8-dione
SMILESCC1(C)CC(=O)C2=C(C1)N(Cc1ccccc1)[C@H]1N(Cc3ccccc3)C(=O)C[C@@]21C
InChIInChI=1S/C27H30N2O2/c1-26(2)14-21-24(22(30)15-26)27(3)16-23(31)29(18-20-12-8-5-9-13-20)25(27)28(21)17-19-10-6-4-7-11-19/h4-13,25H,14-18H2,1-3H3/t25-,27-/m0/s1
InChIKeyRUPDFJPCQWSNRL-BDYUSTAISA-N
XLogP4.91
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aS,8bS)-3,4-dibenzyl-6,6,8b-trimethyl-1,3a,5,7-tetrahydropyrrolo[2,3-b]indole-2,8-dione with MolForge

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Related Compounds

1-benzyl-3,3-dimethyl-5-oxopyrrolidine-2-carboxylic acid
CID 134349532
(4R,4aR,9aS)-9-benzyl-4-hydroxy-2,7,7-trimethyl-3,4,4a,6,8,9a-hexahydro-1H-pyrido[3,4-b]indol-5-one
CID 11887386
3-(2-aminophenyl)-1-benzyl-3-hydroxy-6,6-dimethyl-5,7-dihydroindole-2,4-dione
CID 134840302
N-[(3S)-1-benzyl-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]cyclohexanecarboxamide
CID 40818028
methyl (2R,3R)-1-benzyl-3-methyl-5-oxo-2-phenylpyrrolidine-3-carboxylate
CID 15314820
2-amino-1'-benzyl-7,7-dimethyl-2',5-dioxo-1-phenylspiro[6,8-dihydroquinoline-4,3'-indole]-3-carbonitrile
CID 132580145
4-benzyl-2,2,7,7-tetramethyl-1,4-diazepan-5-one
CID 57087301
(3R)-1-benzyl-3-methyl-3-phenylpyrrolidine-2,5-dione
CID 102187715
N-[(3S)-1-benzyl-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-3-phenylpropanamide
CID 2222331
N-[(3R)-1-benzyl-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-3-phenylpropanamide
CID 2222332
(3R)-3-(1,3-benzothiazol-2-ylamino)-1-benzyl-6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydroindole-2,4-dione
CID 92651751
(3aR,8bR)-3-benzyl-4-methyl-8b-thiophen-3-yl-1,3a-dihydropyrrolo[2,3-b]indol-2-one
CID 102485739

Frequently Asked Questions

What is the IUPAC name of (3aS,8bS)-3,4-dibenzyl-6,6,8b-trimethyl-1,3a,5,7-tetrahydropyrrolo[2,3-b]indole-2,8-dione?
The IUPAC name of (3aS,8bS)-3,4-dibenzyl-6,6,8b-trimethyl-1,3a,5,7-tetrahydropyrrolo[2,3-b]indole-2,8-dione (CID 10549730) is (3aS,8bS)-3,4-dibenzyl-6,6,8b-trimethyl-1,3a,5,7-tetrahydropyrrolo[2,3-b]indole-2,8-dione.
What is the SMILES notation for (3aS,8bS)-3,4-dibenzyl-6,6,8b-trimethyl-1,3a,5,7-tetrahydropyrrolo[2,3-b]indole-2,8-dione?
The canonical SMILES for (3aS,8bS)-3,4-dibenzyl-6,6,8b-trimethyl-1,3a,5,7-tetrahydropyrrolo[2,3-b]indole-2,8-dione is CC1(C)CC(=O)C2=C(C1)N(Cc1ccccc1)[C@H]1N(Cc3ccccc3)C(=O)C[C@@]21C.
What is the InChIKey of (3aS,8bS)-3,4-dibenzyl-6,6,8b-trimethyl-1,3a,5,7-tetrahydropyrrolo[2,3-b]indole-2,8-dione?
The InChIKey is RUPDFJPCQWSNRL-BDYUSTAISA-N. The full InChI is InChI=1S/C27H30N2O2/c1-26(2)14-21-24(22(30)15-26)27(3)16-23(31)29(18-20-12-8-5-9-13-20)25(27)28(21)17-19-10-6-4-7-11-19/h4-13,25H,14-18H2,1-3H3/t25-,27-/m0/s1.
What are the key properties of (3aS,8bS)-3,4-dibenzyl-6,6,8b-trimethyl-1,3a,5,7-tetrahydropyrrolo[2,3-b]indole-2,8-dione?
(3aS,8bS)-3,4-dibenzyl-6,6,8b-trimethyl-1,3a,5,7-tetrahydropyrrolo[2,3-b]indole-2,8-dione has a molecular weight of 414.55 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,8bS)-3,4-dibenzyl-6,6,8b-trimethyl-1,3a,5,7-tetrahydropyrrolo[2,3-b]indole-2,8-dione is sourced from PubChem (CID 10549730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).