1-(1-tert-butyl-3-methyl-2,3a,4,4a,5,6,7,8,8a,8b-decahydro-1H-pyrrolo[2,3-b]indol-2-yl)-2-methylpropan-1-one

C19H34N2O — CID 67518496

IUPAC1-(1-tert-butyl-3-methyl-2,3a,4,4a,5,6,7,8,8a,8b-decahydro-1H-pyrrolo[2,3-b]indol-2-yl)-2-methylpropan-1-one
SMILESCC(C)C(=O)C1C(C(C)(C)C)C2C3CCCCC3NC2N1C
InChIInChI=1S/C19H34N2O/c1-11(2)17(22)16-15(19(3,4)5)14-12-9-7-8-10-13(12)20-18(14)21(16)6/h11-16,18,20H,7-10H2,1-6H3
InChIKeyKJQKZLRMGAEFKY-UHFFFAOYSA-N
MW306.49 g/mol
LogP3.29
Rot. Bonds2

About 1-(1-tert-butyl-3-methyl-2,3a,4,4a,5,6,7,8,8a,8b-decahydro-1H-pyrrolo[2,3-b]indol-2-yl)-2-methylpropan-1-one

1-(1-tert-butyl-3-methyl-2,3a,4,4a,5,6,7,8,8a,8b-decahydro-1H-pyrrolo[2,3-b]indol-2-yl)-2-methylpropan-1-one (PubChem CID 67518496) has the molecular formula C19H34N2O and a molecular weight of 306.49 g/mol. Its IUPAC name is 1-(1-tert-butyl-3-methyl-2,3a,4,4a,5,6,7,8,8a,8b-decahydro-1H-pyrrolo[2,3-b]indol-2-yl)-2-methylpropan-1-one.

Molecular Properties

Compound Name1-(1-tert-butyl-3-methyl-2,3a,4,4a,5,6,7,8,8a,8b-decahydro-1H-pyrrolo[2,3-b]indol-2-yl)-2-methylpropan-1-one
PubChem CID67518496
Molecular FormulaC19H34N2O
Molecular Weight306.49 g/mol
Exact Mass306.27
IUPAC Name1-(1-tert-butyl-3-methyl-2,3a,4,4a,5,6,7,8,8a,8b-decahydro-1H-pyrrolo[2,3-b]indol-2-yl)-2-methylpropan-1-one
SMILESCC(C)C(=O)C1C(C(C)(C)C)C2C3CCCCC3NC2N1C
InChIInChI=1S/C19H34N2O/c1-11(2)17(22)16-15(19(3,4)5)14-12-9-7-8-10-13(12)20-18(14)21(16)6/h11-16,18,20H,7-10H2,1-6H3
InChIKeyKJQKZLRMGAEFKY-UHFFFAOYSA-N
XLogP3.29
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.49
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(1-tert-butyl-3-methyl-2,3a,4,4a,5,6,7,8,8a,8b-decahydro-1H-pyrrolo[2,3-b]indol-2-yl)-2-methylpropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1-tert-butyl-3-methyl-2,3a,4,4a,5,6,7,8,8a,8b-decahydro-1H-pyrrolo[2,3-b]indol-2-yl)-2-methylpropan-1-one?
The IUPAC name of 1-(1-tert-butyl-3-methyl-2,3a,4,4a,5,6,7,8,8a,8b-decahydro-1H-pyrrolo[2,3-b]indol-2-yl)-2-methylpropan-1-one (CID 67518496) is 1-(1-tert-butyl-3-methyl-2,3a,4,4a,5,6,7,8,8a,8b-decahydro-1H-pyrrolo[2,3-b]indol-2-yl)-2-methylpropan-1-one.
What is the SMILES notation for 1-(1-tert-butyl-3-methyl-2,3a,4,4a,5,6,7,8,8a,8b-decahydro-1H-pyrrolo[2,3-b]indol-2-yl)-2-methylpropan-1-one?
The canonical SMILES for 1-(1-tert-butyl-3-methyl-2,3a,4,4a,5,6,7,8,8a,8b-decahydro-1H-pyrrolo[2,3-b]indol-2-yl)-2-methylpropan-1-one is CC(C)C(=O)C1C(C(C)(C)C)C2C3CCCCC3NC2N1C.
What is the InChIKey of 1-(1-tert-butyl-3-methyl-2,3a,4,4a,5,6,7,8,8a,8b-decahydro-1H-pyrrolo[2,3-b]indol-2-yl)-2-methylpropan-1-one?
The InChIKey is KJQKZLRMGAEFKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N2O/c1-11(2)17(22)16-15(19(3,4)5)14-12-9-7-8-10-13(12)20-18(14)21(16)6/h11-16,18,20H,7-10H2,1-6H3.
What are the key properties of 1-(1-tert-butyl-3-methyl-2,3a,4,4a,5,6,7,8,8a,8b-decahydro-1H-pyrrolo[2,3-b]indol-2-yl)-2-methylpropan-1-one?
1-(1-tert-butyl-3-methyl-2,3a,4,4a,5,6,7,8,8a,8b-decahydro-1H-pyrrolo[2,3-b]indol-2-yl)-2-methylpropan-1-one has a molecular weight of 306.49 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-tert-butyl-3-methyl-2,3a,4,4a,5,6,7,8,8a,8b-decahydro-1H-pyrrolo[2,3-b]indol-2-yl)-2-methylpropan-1-one is sourced from PubChem (CID 67518496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).