1-[(3aS,8bS)-4,8b-bis(3-methylbut-2-enyl)-3aH-pyrrolo[2,3-b]indol-3-yl]ethanone

C22H28N2O — CID 11186742

IUPAC1-[(3aS,8bS)-4,8b-bis(3-methylbut-2-enyl)-3aH-pyrrolo[2,3-b]indol-3-yl]ethanone
SMILESCC(=O)N1C=C[C@@]2(CC=C(C)C)c3ccccc3N(CC=C(C)C)[C@@H]12
InChIInChI=1S/C22H28N2O/c1-16(2)10-12-22-13-15-23(18(5)25)21(22)24(14-11-17(3)4)20-9-7-6-8-19(20)22/h6-11,13,15,21H,12,14H2,1-5H3/t21-,22+/m1/s1
InChIKeyDBXLTJSVPOCBQR-YADHBBJMSA-N
MW336.48 g/mol
LogP4.77
Rot. Bonds4

About 1-[(3aS,8bS)-4,8b-bis(3-methylbut-2-enyl)-3aH-pyrrolo[2,3-b]indol-3-yl]ethanone

1-[(3aS,8bS)-4,8b-bis(3-methylbut-2-enyl)-3aH-pyrrolo[2,3-b]indol-3-yl]ethanone (PubChem CID 11186742) has the molecular formula C22H28N2O and a molecular weight of 336.48 g/mol. Its IUPAC name is 1-[(3aS,8bS)-4,8b-bis(3-methylbut-2-enyl)-3aH-pyrrolo[2,3-b]indol-3-yl]ethanone.

Molecular Properties

Compound Name1-[(3aS,8bS)-4,8b-bis(3-methylbut-2-enyl)-3aH-pyrrolo[2,3-b]indol-3-yl]ethanone
PubChem CID11186742
Molecular FormulaC22H28N2O
Molecular Weight336.48 g/mol
Exact Mass336.22
IUPAC Name1-[(3aS,8bS)-4,8b-bis(3-methylbut-2-enyl)-3aH-pyrrolo[2,3-b]indol-3-yl]ethanone
SMILESCC(=O)N1C=C[C@@]2(CC=C(C)C)c3ccccc3N(CC=C(C)C)[C@@H]12
InChIInChI=1S/C22H28N2O/c1-16(2)10-12-22-13-15-23(18(5)25)21(22)24(14-11-17(3)4)20-9-7-6-8-19(20)22/h6-11,13,15,21H,12,14H2,1-5H3/t21-,22+/m1/s1
InChIKeyDBXLTJSVPOCBQR-YADHBBJMSA-N
XLogP4.77
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-methyl-4-(3-methylbut-2-enyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8b-ol
CID 102175723
(2-sulfanylidene-1-pyridinyl) (2S,3aR,8bR)-3-acetyl-4,8b-bis(3-methylbut-2-enyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2-carboxylate
CID 11317854
[1-[(3aS,8bR)-3-methyl-4-(3-methylbut-2-enyl)-2-oxo-1,3a-dihydropyrrolo[2,3-b]indol-8b-yl]-3-methylbut-2-enyl] acetate
CID 23625119
4-benzyl-3-methyl-8b-(3-methylbut-2-enyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole
CID 44562321
2-[(3S)-1,3-bis(3-methylbut-2-enyl)-2-oxoindol-3-yl]-N-methylacetamide
CID 162397249
2-[1,3-bis(3-methylbut-2-enyl)-2-oxoindol-3-yl]acetonitrile
CID 11243776
(8bS)-6-bromo-3-methyl-4,8b-bis(3-methylbut-2-enyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole
CID 135031651
methyl (3aS,8bS)-8b-(3-methylbut-2-enyl)-2-oxo-1,3a-dihydrofuro[2,3-b]indole-4-carboxylate
CID 10756699
1-[(4-fluorophenyl)methyl]-3-hydroxy-3-(3-methylbut-2-enyl)indol-2-one
CID 132512055
3,3-bis(3-methylbut-2-enyl)-1,2-dihydroindene
CID 91599532
methyl (1R,3aS,8bS)-1-cyano-8b-(3-methylbut-2-enyl)-2-oxo-1,3a-dihydrofuro[2,3-b]indole-4-carboxylate
CID 101118448
4-(methoxyamino)-4-(3-methylbut-2-enyl)naphthalene-1,3-dione
CID 90713148

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,8bS)-4,8b-bis(3-methylbut-2-enyl)-3aH-pyrrolo[2,3-b]indol-3-yl]ethanone?
The IUPAC name of 1-[(3aS,8bS)-4,8b-bis(3-methylbut-2-enyl)-3aH-pyrrolo[2,3-b]indol-3-yl]ethanone (CID 11186742) is 1-[(3aS,8bS)-4,8b-bis(3-methylbut-2-enyl)-3aH-pyrrolo[2,3-b]indol-3-yl]ethanone.
What is the SMILES notation for 1-[(3aS,8bS)-4,8b-bis(3-methylbut-2-enyl)-3aH-pyrrolo[2,3-b]indol-3-yl]ethanone?
The canonical SMILES for 1-[(3aS,8bS)-4,8b-bis(3-methylbut-2-enyl)-3aH-pyrrolo[2,3-b]indol-3-yl]ethanone is CC(=O)N1C=C[C@@]2(CC=C(C)C)c3ccccc3N(CC=C(C)C)[C@@H]12.
What is the InChIKey of 1-[(3aS,8bS)-4,8b-bis(3-methylbut-2-enyl)-3aH-pyrrolo[2,3-b]indol-3-yl]ethanone?
The InChIKey is DBXLTJSVPOCBQR-YADHBBJMSA-N. The full InChI is InChI=1S/C22H28N2O/c1-16(2)10-12-22-13-15-23(18(5)25)21(22)24(14-11-17(3)4)20-9-7-6-8-19(20)22/h6-11,13,15,21H,12,14H2,1-5H3/t21-,22+/m1/s1.
What are the key properties of 1-[(3aS,8bS)-4,8b-bis(3-methylbut-2-enyl)-3aH-pyrrolo[2,3-b]indol-3-yl]ethanone?
1-[(3aS,8bS)-4,8b-bis(3-methylbut-2-enyl)-3aH-pyrrolo[2,3-b]indol-3-yl]ethanone has a molecular weight of 336.48 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,8bS)-4,8b-bis(3-methylbut-2-enyl)-3aH-pyrrolo[2,3-b]indol-3-yl]ethanone is sourced from PubChem (CID 11186742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).