(2,3-dimethyl-1H-indol-5-yl)-[(1R,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone

C23H31N3O — CID 70734852

IUPAC(2,3-dimethyl-1H-indol-5-yl)-[(1R,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
SMILESCC(C)=CCN1C[C@H]2CC[C@@H]1CN(C(=O)c1ccc3[nH]c(C)c(C)c3c1)C2
InChIInChI=1S/C23H31N3O/c1-15(2)9-10-25-12-18-5-7-20(25)14-26(13-18)23(27)19-6-8-22-21(11-19)16(3)17(4)24-22/h6,8-9,11,18,20,24H,5,7,10,12-14H2,1-4H3/t18-,20-/m1/s1
InChIKeyZSFLGOBRZRGADU-UYAOXDASSA-N
MW365.52 g/mol
LogP4.29
Rot. Bonds3

About (2,3-dimethyl-1H-indol-5-yl)-[(1R,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone

(2,3-dimethyl-1H-indol-5-yl)-[(1R,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone (PubChem CID 70734852) has the molecular formula C23H31N3O and a molecular weight of 365.52 g/mol. Its IUPAC name is (2,3-dimethyl-1H-indol-5-yl)-[(1R,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone.

Molecular Properties

Compound Name(2,3-dimethyl-1H-indol-5-yl)-[(1R,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
PubChem CID70734852
Molecular FormulaC23H31N3O
Molecular Weight365.52 g/mol
Exact Mass365.25
IUPAC Name(2,3-dimethyl-1H-indol-5-yl)-[(1R,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
SMILESCC(C)=CCN1C[C@H]2CC[C@@H]1CN(C(=O)c1ccc3[nH]c(C)c(C)c3c1)C2
InChIInChI=1S/C23H31N3O/c1-15(2)9-10-25-12-18-5-7-20(25)14-26(13-18)23(27)19-6-8-22-21(11-19)16(3)17(4)24-22/h6,8-9,11,18,20,24H,5,7,10,12-14H2,1-4H3/t18-,20-/m1/s1
InChIKeyZSFLGOBRZRGADU-UYAOXDASSA-N
XLogP4.29
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.52
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2,3-dimethyl-1H-indol-5-yl)-[(1R,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone with MolForge

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Related Compounds

3-chloro-5-[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-pyridin-2-one
CID 133121439
(2,3-dimethyl-1H-indol-5-yl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone
CID 114680498
[(3aS,6aR)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2,3-dimethyl-1H-indol-5-yl)methanone
CID 110126454
(2,3-dimethyl-1H-indol-5-yl)-(3-methoxypyrrolidin-1-yl)methanone
CID 103536921
(2,3-dimethyl-1H-indol-5-yl)-(3-ethylpiperidin-1-yl)methanone
CID 43430156
(2,3-dimethyl-1H-indol-5-yl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 79029189
[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(5-fluoro-3-methyl-1H-indol-2-yl)methanone
CID 70757953
(2,3-dimethyl-1H-indol-5-yl)-(3-methylpiperazin-1-yl)methanone
CID 65418753
(2,3-dimethyl-1H-indol-5-yl)-thiomorpholin-4-ylmethanone
CID 43581955
(2,3-dimethyl-1H-indol-5-yl)-(4-methylazepan-1-yl)methanone
CID 62046658
(3R)-1-(2,3-dimethyl-1H-indole-5-carbonyl)piperidine-3-carboxamide
CID 94784044
(2,3-dimethyl-1H-indol-5-yl)-[(3S)-3-propoxypiperidin-1-yl]methanone
CID 52537995

Frequently Asked Questions

What is the IUPAC name of (2,3-dimethyl-1H-indol-5-yl)-[(1R,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone?
The IUPAC name of (2,3-dimethyl-1H-indol-5-yl)-[(1R,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone (CID 70734852) is (2,3-dimethyl-1H-indol-5-yl)-[(1R,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone.
What is the SMILES notation for (2,3-dimethyl-1H-indol-5-yl)-[(1R,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone?
The canonical SMILES for (2,3-dimethyl-1H-indol-5-yl)-[(1R,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone is CC(C)=CCN1C[C@H]2CC[C@@H]1CN(C(=O)c1ccc3[nH]c(C)c(C)c3c1)C2.
What is the InChIKey of (2,3-dimethyl-1H-indol-5-yl)-[(1R,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone?
The InChIKey is ZSFLGOBRZRGADU-UYAOXDASSA-N. The full InChI is InChI=1S/C23H31N3O/c1-15(2)9-10-25-12-18-5-7-20(25)14-26(13-18)23(27)19-6-8-22-21(11-19)16(3)17(4)24-22/h6,8-9,11,18,20,24H,5,7,10,12-14H2,1-4H3/t18-,20-/m1/s1.
What are the key properties of (2,3-dimethyl-1H-indol-5-yl)-[(1R,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone?
(2,3-dimethyl-1H-indol-5-yl)-[(1R,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone has a molecular weight of 365.52 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethyl-1H-indol-5-yl)-[(1R,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone is sourced from PubChem (CID 70734852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).