[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

C23H30N2O3 — CID 23625119

IUPAC[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
SMILESCC(=O)OC(C=C(C)C)[C@@]12CC(=O)N(C)[C@@H]1N(CC=C(C)C)c1ccccc12
InChIInChI=1S/C23H30N2O3/c1-15(2)11-12-25-19-10-8-7-9-18(19)23(14-21(27)24(6)22(23)25)20(13-16(3)4)28-17(5)26/h7-11,13,20,22H,12,14H2,1-6H3/t20?,22-,23+/m1/s1
InChIKeyWBBKLLVEMQRPQX-LQKDOSGMSA-N
MW382.50 g/mol
LogP3.80
Rot. Bonds5

About [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

[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 (PubChem CID 23625119) has the molecular formula C23H30N2O3 and a molecular weight of 382.50 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID23625119
Molecular FormulaC23H30N2O3
Molecular Weight382.50 g/mol
Exact Mass382.23
IUPAC Name[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
SMILESCC(=O)OC(C=C(C)C)[C@@]12CC(=O)N(C)[C@@H]1N(CC=C(C)C)c1ccccc12
InChIInChI=1S/C23H30N2O3/c1-15(2)11-12-25-19-10-8-7-9-18(19)23(14-21(27)24(6)22(23)25)20(13-16(3)4)28-17(5)26/h7-11,13,20,22H,12,14H2,1-6H3/t20?,22-,23+/m1/s1
InChIKeyWBBKLLVEMQRPQX-LQKDOSGMSA-N
XLogP3.80
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(=O)OC(C=C(C)C)[C@@]12CC(=O)N(C)[C@@H]1N(CC=C(C)C)c1ccccc12.
What is the InChIKey of [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?
The InChIKey is WBBKLLVEMQRPQX-LQKDOSGMSA-N. The full InChI is InChI=1S/C23H30N2O3/c1-15(2)11-12-25-19-10-8-7-9-18(19)23(14-21(27)24(6)22(23)25)20(13-16(3)4)28-17(5)26/h7-11,13,20,22H,12,14H2,1-6H3/t20?,22-,23+/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 382.50 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 23625119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).