1-(3-tert-butyl-2,3a,4,8b-tetrahydro-1H-pyrrolo[2,3-b]indol-2-yl)-2-methylpropan-1-one

C18H26N2O — CID 70822459

IUPAC1-(3-tert-butyl-2,3a,4,8b-tetrahydro-1H-pyrrolo[2,3-b]indol-2-yl)-2-methylpropan-1-one
SMILESCC(C)C(=O)C1CC2c3ccccc3NC2N1C(C)(C)C
InChIInChI=1S/C18H26N2O/c1-11(2)16(21)15-10-13-12-8-6-7-9-14(12)19-17(13)20(15)18(3,4)5/h6-9,11,13,15,17,19H,10H2,1-5H3
InChIKeyKUSWBHSDEYLIHR-UHFFFAOYSA-N
MW286.42 g/mol
LogP3.62
Rot. Bonds2

About 1-(3-tert-butyl-2,3a,4,8b-tetrahydro-1H-pyrrolo[2,3-b]indol-2-yl)-2-methylpropan-1-one

1-(3-tert-butyl-2,3a,4,8b-tetrahydro-1H-pyrrolo[2,3-b]indol-2-yl)-2-methylpropan-1-one (PubChem CID 70822459) has the molecular formula C18H26N2O and a molecular weight of 286.42 g/mol. Its IUPAC name is 1-(3-tert-butyl-2,3a,4,8b-tetrahydro-1H-pyrrolo[2,3-b]indol-2-yl)-2-methylpropan-1-one.

Molecular Properties

Compound Name1-(3-tert-butyl-2,3a,4,8b-tetrahydro-1H-pyrrolo[2,3-b]indol-2-yl)-2-methylpropan-1-one
PubChem CID70822459
Molecular FormulaC18H26N2O
Molecular Weight286.42 g/mol
Exact Mass286.20
IUPAC Name1-(3-tert-butyl-2,3a,4,8b-tetrahydro-1H-pyrrolo[2,3-b]indol-2-yl)-2-methylpropan-1-one
SMILESCC(C)C(=O)C1CC2c3ccccc3NC2N1C(C)(C)C
InChIInChI=1S/C18H26N2O/c1-11(2)16(21)15-10-13-12-8-6-7-9-14(12)19-17(13)20(15)18(3,4)5/h6-9,11,13,15,17,19H,10H2,1-5H3
InChIKeyKUSWBHSDEYLIHR-UHFFFAOYSA-N
XLogP3.62
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

(2S,4S)-2-propan-2-yl-1,2,3,4-tetrahydroquinoline-4-carboxylic acid
CID 99981851
(2R,4R)-2-methyl-1,2,3,4-tetrahydroquinoline-4-carboxylic acid
CID 95566944
[(2S,6R)-2,6-dimethylpiperidin-1-yl]-(2-methyl-1,2,3,4-tetrahydroquinolin-4-yl)methanone
CID 104967543
N-butan-2-yl-N-ethyl-2-methyl-1,2,3,4-tetrahydroquinoline-4-carboxamide
CID 43274787
dipropan-2-yl 3-formyl-2,3,4,4a,9,9a-hexahydrocarbazole-1,1-dicarboxylate
CID 20978727
2-[(1S,3S)-1-(2,2-dimethylpropyl)-2-methyl-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-3-yl]propan-2-ol
CID 11186163
2-methyl-1-[(2S,3R)-3-phenylpyrrolidin-2-yl]propan-1-one
CID 59054861
2-methyl-1-[(2S,3S)-3-phenylpyrrolidin-2-yl]propan-1-one
CID 59969688
1-(2,3-dihydro-1H-isoindol-1-yl)-2-methylpropan-1-one
CID 166510836
2,2-dimethyl-1-[1-(2-methylpropanoyl)-1,3-dihydroisoindol-2-yl]propan-1-one
CID 118351447
methyl (2S,3aS,8bR)-1,2,3,3a,4,8b-hexahydropyrrolo[2,3-b]indole-2-carboxylate
CID 118562850
2-methyl-N-(3-methylpentan-3-yl)-1,2,3,4-tetrahydroquinoline-4-carboxamide
CID 106329302

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-2,3a,4,8b-tetrahydro-1H-pyrrolo[2,3-b]indol-2-yl)-2-methylpropan-1-one?
The IUPAC name of 1-(3-tert-butyl-2,3a,4,8b-tetrahydro-1H-pyrrolo[2,3-b]indol-2-yl)-2-methylpropan-1-one (CID 70822459) is 1-(3-tert-butyl-2,3a,4,8b-tetrahydro-1H-pyrrolo[2,3-b]indol-2-yl)-2-methylpropan-1-one.
What is the SMILES notation for 1-(3-tert-butyl-2,3a,4,8b-tetrahydro-1H-pyrrolo[2,3-b]indol-2-yl)-2-methylpropan-1-one?
The canonical SMILES for 1-(3-tert-butyl-2,3a,4,8b-tetrahydro-1H-pyrrolo[2,3-b]indol-2-yl)-2-methylpropan-1-one is CC(C)C(=O)C1CC2c3ccccc3NC2N1C(C)(C)C.
What is the InChIKey of 1-(3-tert-butyl-2,3a,4,8b-tetrahydro-1H-pyrrolo[2,3-b]indol-2-yl)-2-methylpropan-1-one?
The InChIKey is KUSWBHSDEYLIHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O/c1-11(2)16(21)15-10-13-12-8-6-7-9-14(12)19-17(13)20(15)18(3,4)5/h6-9,11,13,15,17,19H,10H2,1-5H3.
What are the key properties of 1-(3-tert-butyl-2,3a,4,8b-tetrahydro-1H-pyrrolo[2,3-b]indol-2-yl)-2-methylpropan-1-one?
1-(3-tert-butyl-2,3a,4,8b-tetrahydro-1H-pyrrolo[2,3-b]indol-2-yl)-2-methylpropan-1-one has a molecular weight of 286.42 g/mol, XLogP of 3.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-2,3a,4,8b-tetrahydro-1H-pyrrolo[2,3-b]indol-2-yl)-2-methylpropan-1-one is sourced from PubChem (CID 70822459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).