1-[(3R,4R)-1-benzyl-3-methylpiperidin-4-yl]-3-ethylideneindol-2-one

C23H26N2O — CID 123704216

IUPAC1-[(3R,4R)-1-benzyl-3-methylpiperidin-4-yl]-3-ethylideneindol-2-one
SMILESCC=C1C(=O)N([C@@H]2CCN(Cc3ccccc3)C[C@H]2C)c2ccccc21
InChIInChI=1S/C23H26N2O/c1-3-19-20-11-7-8-12-22(20)25(23(19)26)21-13-14-24(15-17(21)2)16-18-9-5-4-6-10-18/h3-12,17,21H,13-16H2,1-2H3/t17-,21-/m1/s1
InChIKeyQSJLTBXOIUYUKX-DYESRHJHSA-N
MW346.47 g/mol
LogP4.35
Rot. Bonds3

About 1-[(3R,4R)-1-benzyl-3-methylpiperidin-4-yl]-3-ethylideneindol-2-one

1-[(3R,4R)-1-benzyl-3-methylpiperidin-4-yl]-3-ethylideneindol-2-one (PubChem CID 123704216) has the molecular formula C23H26N2O and a molecular weight of 346.47 g/mol. Its IUPAC name is 1-[(3R,4R)-1-benzyl-3-methylpiperidin-4-yl]-3-ethylideneindol-2-one.

Molecular Properties

Compound Name1-[(3R,4R)-1-benzyl-3-methylpiperidin-4-yl]-3-ethylideneindol-2-one
PubChem CID123704216
Molecular FormulaC23H26N2O
Molecular Weight346.47 g/mol
Exact Mass346.20
IUPAC Name1-[(3R,4R)-1-benzyl-3-methylpiperidin-4-yl]-3-ethylideneindol-2-one
SMILESCC=C1C(=O)N([C@@H]2CCN(Cc3ccccc3)C[C@H]2C)c2ccccc21
InChIInChI=1S/C23H26N2O/c1-3-19-20-11-7-8-12-22(20)25(23(19)26)21-13-14-24(15-17(21)2)16-18-9-5-4-6-10-18/h3-12,17,21H,13-16H2,1-2H3/t17-,21-/m1/s1
InChIKeyQSJLTBXOIUYUKX-DYESRHJHSA-N
XLogP4.35
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3Z)-1-[(3R)-1-benzyl-3-methylpiperidin-4-yl]-3-ethylideneindol-2-one
CID 59058961
(3S,4S)-1-benzyl-3-methylpiperidin-4-amine
CID 34178997
(3R,4S)-1-benzyl-3-methylpiperidine-4-carbaldehyde
CID 87248357
(3S,4S)-1-benzyl-4-chloro-3-methylpiperidine
CID 97176910
1-(1-benzyl-3-methylpiperidin-4-yl)pyrrolidin-2-imine
CID 131196455
(3aS,7aR)-5-benzyl-1-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-2-one
CID 170698594
1-benzyl-N,N,3-trimethylpiperidin-4-amine
CID 71634856
(3S,5S)-1-benzyl-4-chloro-3,5-dimethylpiperidine
CID 97176894
(1-benzyl-3-methylpiperidin-4-yl)methanol
CID 130927897
(1-benzyl-3-methylpiperidin-4-yl)-phenylmethanamine
CID 3064195
1-benzyl-5-methyl-4-nitroazepan-3-ol
CID 11680540
1-(1-benzylpyrrolidin-3-yl)-4-methylpyrrolidin-3-amine
CID 103575535

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-1-benzyl-3-methylpiperidin-4-yl]-3-ethylideneindol-2-one?
The IUPAC name of 1-[(3R,4R)-1-benzyl-3-methylpiperidin-4-yl]-3-ethylideneindol-2-one (CID 123704216) is 1-[(3R,4R)-1-benzyl-3-methylpiperidin-4-yl]-3-ethylideneindol-2-one.
What is the SMILES notation for 1-[(3R,4R)-1-benzyl-3-methylpiperidin-4-yl]-3-ethylideneindol-2-one?
The canonical SMILES for 1-[(3R,4R)-1-benzyl-3-methylpiperidin-4-yl]-3-ethylideneindol-2-one is CC=C1C(=O)N([C@@H]2CCN(Cc3ccccc3)C[C@H]2C)c2ccccc21.
What is the InChIKey of 1-[(3R,4R)-1-benzyl-3-methylpiperidin-4-yl]-3-ethylideneindol-2-one?
The InChIKey is QSJLTBXOIUYUKX-DYESRHJHSA-N. The full InChI is InChI=1S/C23H26N2O/c1-3-19-20-11-7-8-12-22(20)25(23(19)26)21-13-14-24(15-17(21)2)16-18-9-5-4-6-10-18/h3-12,17,21H,13-16H2,1-2H3/t17-,21-/m1/s1.
What are the key properties of 1-[(3R,4R)-1-benzyl-3-methylpiperidin-4-yl]-3-ethylideneindol-2-one?
1-[(3R,4R)-1-benzyl-3-methylpiperidin-4-yl]-3-ethylideneindol-2-one has a molecular weight of 346.47 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-1-benzyl-3-methylpiperidin-4-yl]-3-ethylideneindol-2-one is sourced from PubChem (CID 123704216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).