(1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl)-[4-(methylaminomethyl)piperidin-1-yl]methanone

C23H33N3O2 — CID 119544723

IUPAC(1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
SMILESCNCC1CCN(C(=O)C2CC3CCCCC3N2C(=O)c2ccccc2)CC1
InChIInChI=1S/C23H33N3O2/c1-24-16-17-11-13-25(14-12-17)23(28)21-15-19-9-5-6-10-20(19)26(21)22(27)18-7-3-2-4-8-18/h2-4,7-8,17,19-21,24H,5-6,9-16H2,1H3
InChIKeyGBSBJCIMJBIXLW-UHFFFAOYSA-N
MW383.54 g/mol
LogP2.92
Rot. Bonds4

About (1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl)-[4-(methylaminomethyl)piperidin-1-yl]methanone

(1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl)-[4-(methylaminomethyl)piperidin-1-yl]methanone (PubChem CID 119544723) has the molecular formula C23H33N3O2 and a molecular weight of 383.54 g/mol. Its IUPAC name is (1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl)-[4-(methylaminomethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
PubChem CID119544723
Molecular FormulaC23H33N3O2
Molecular Weight383.54 g/mol
Exact Mass383.26
IUPAC Name(1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
SMILESCNCC1CCN(C(=O)C2CC3CCCCC3N2C(=O)c2ccccc2)CC1
InChIInChI=1S/C23H33N3O2/c1-24-16-17-11-13-25(14-12-17)23(28)21-15-19-9-5-6-10-20(19)26(21)22(27)18-7-3-2-4-8-18/h2-4,7-8,17,19-21,24H,5-6,9-16H2,1H3
InChIKeyGBSBJCIMJBIXLW-UHFFFAOYSA-N
XLogP2.92
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl)-[4-(methylaminomethyl)piperidin-1-yl]methanone with MolForge

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Related Compounds

[3-(aminomethyl)pyrrolidin-1-yl]-(1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl)methanone;hydrochloride
CID 119485168
1-(1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl)piperidine-4-carboxamide
CID 119109669
1-(1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 119354443
[4-(methylaminomethyl)piperidin-1-yl]-phenylmethanone
CID 22983162
1-benzoyl-N-[3-(methylamino)propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride
CID 119431726
methyl 2-[[(2S,3aR,7aR)-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]acetate
CID 124776472
3-[(1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl)-methylamino]propanoic acid
CID 119232679
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl)methanone
CID 120660054
3-[[(2S,3aS,7aR)-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]propanoic acid
CID 129466820
2-[(1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl)amino]propanoic acid
CID 119225256
1-benzoyl-N-(1-phenylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 112805006
(1-benzylpyrrolidin-2-yl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119546904

Frequently Asked Questions

What is the IUPAC name of (1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl)-[4-(methylaminomethyl)piperidin-1-yl]methanone?
The IUPAC name of (1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl)-[4-(methylaminomethyl)piperidin-1-yl]methanone (CID 119544723) is (1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl)-[4-(methylaminomethyl)piperidin-1-yl]methanone.
What is the SMILES notation for (1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl)-[4-(methylaminomethyl)piperidin-1-yl]methanone?
The canonical SMILES for (1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl)-[4-(methylaminomethyl)piperidin-1-yl]methanone is CNCC1CCN(C(=O)C2CC3CCCCC3N2C(=O)c2ccccc2)CC1.
What is the InChIKey of (1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl)-[4-(methylaminomethyl)piperidin-1-yl]methanone?
The InChIKey is GBSBJCIMJBIXLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O2/c1-24-16-17-11-13-25(14-12-17)23(28)21-15-19-9-5-6-10-20(19)26(21)22(27)18-7-3-2-4-8-18/h2-4,7-8,17,19-21,24H,5-6,9-16H2,1H3.
What are the key properties of (1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl)-[4-(methylaminomethyl)piperidin-1-yl]methanone?
(1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl)-[4-(methylaminomethyl)piperidin-1-yl]methanone has a molecular weight of 383.54 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl)-[4-(methylaminomethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 119544723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).