2-[(1-benzylpiperidin-4-yl)methyl]-5-methoxy-2,4-dihydro-1H-cyclopenta[b]indol-3-one

C25H28N2O2 — CID 19927818

IUPAC2-[(1-benzylpiperidin-4-yl)methyl]-5-methoxy-2,4-dihydro-1H-cyclopenta[b]indol-3-one
SMILESCOc1cccc2c3c([nH]c12)C(=O)C(CC1CCN(Cc2ccccc2)CC1)C3
InChIInChI=1S/C25H28N2O2/c1-29-22-9-5-8-20-21-15-19(25(28)24(21)26-23(20)22)14-17-10-12-27(13-11-17)16-18-6-3-2-4-7-18/h2-9,17,19,26H,10-16H2,1H3
InChIKeyHMHDJCQWEKBSDP-UHFFFAOYSA-N
MW388.51 g/mol
LogP4.83
Rot. Bonds5

About 2-[(1-benzylpiperidin-4-yl)methyl]-5-methoxy-2,4-dihydro-1H-cyclopenta[b]indol-3-one

2-[(1-benzylpiperidin-4-yl)methyl]-5-methoxy-2,4-dihydro-1H-cyclopenta[b]indol-3-one (PubChem CID 19927818) has the molecular formula C25H28N2O2 and a molecular weight of 388.51 g/mol. Its IUPAC name is 2-[(1-benzylpiperidin-4-yl)methyl]-5-methoxy-2,4-dihydro-1H-cyclopenta[b]indol-3-one.

Molecular Properties

Compound Name2-[(1-benzylpiperidin-4-yl)methyl]-5-methoxy-2,4-dihydro-1H-cyclopenta[b]indol-3-one
PubChem CID19927818
Molecular FormulaC25H28N2O2
Molecular Weight388.51 g/mol
Exact Mass388.22
IUPAC Name2-[(1-benzylpiperidin-4-yl)methyl]-5-methoxy-2,4-dihydro-1H-cyclopenta[b]indol-3-one
SMILESCOc1cccc2c3c([nH]c12)C(=O)C(CC1CCN(Cc2ccccc2)CC1)C3
InChIInChI=1S/C25H28N2O2/c1-29-22-9-5-8-20-21-15-19(25(28)24(21)26-23(20)22)14-17-10-12-27(13-11-17)16-18-6-3-2-4-7-18/h2-9,17,19,26H,10-16H2,1H3
InChIKeyHMHDJCQWEKBSDP-UHFFFAOYSA-N
XLogP4.83
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(1-benzylpiperidin-4-yl)methyl]-8-methoxy-2,4-dihydro-1H-cyclopenta[b]indol-3-one
CID 19927838
2-[(1-benzylpiperidin-4-yl)methyl]-4,5-dimethoxy-2,3-dihydroinden-1-one;hydrochloride
CID 14553545
2-[[1-((1,2,3,4,5,6-13C6)cyclohexatrienylmethyl)piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
CID 169439340
2-[(1-benzylpiperidin-4-yl)methyl]-4,7-dideuterio-5,6-dimethoxy-2,3-dihydroinden-1-one
CID 46240503
(2S)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;hydrochloride
CID 70695523
2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;methanol;hydrochloride
CID 89401154
2-[(1-benzylpiperidin-4-yl)methyl]-5-methoxy-1,2-dihydropyrrolo[1,2-a]indol-3-one
CID 19927801
2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;bromomethylbenzene
CID 118256682
2-[(1-benzylpiperidin-4-yl)methyl]-5-ethoxy-6-methoxy-2,3-dihydroinden-1-one;hydrochloride
CID 68955175
2-[(1-benzylpiperidin-4-yl)methyl]-6-methoxy-3-oxo-1,2-dihydroindene-5-carbaldehyde
CID 58830623
2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3,5,6-tetrahydroinden-1-one
CID 147928341
2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-7-(trifluoromethyl)-2,3-dihydroinden-1-one
CID 102429035

Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzylpiperidin-4-yl)methyl]-5-methoxy-2,4-dihydro-1H-cyclopenta[b]indol-3-one?
The IUPAC name of 2-[(1-benzylpiperidin-4-yl)methyl]-5-methoxy-2,4-dihydro-1H-cyclopenta[b]indol-3-one (CID 19927818) is 2-[(1-benzylpiperidin-4-yl)methyl]-5-methoxy-2,4-dihydro-1H-cyclopenta[b]indol-3-one.
What is the SMILES notation for 2-[(1-benzylpiperidin-4-yl)methyl]-5-methoxy-2,4-dihydro-1H-cyclopenta[b]indol-3-one?
The canonical SMILES for 2-[(1-benzylpiperidin-4-yl)methyl]-5-methoxy-2,4-dihydro-1H-cyclopenta[b]indol-3-one is COc1cccc2c3c([nH]c12)C(=O)C(CC1CCN(Cc2ccccc2)CC1)C3.
What is the InChIKey of 2-[(1-benzylpiperidin-4-yl)methyl]-5-methoxy-2,4-dihydro-1H-cyclopenta[b]indol-3-one?
The InChIKey is HMHDJCQWEKBSDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O2/c1-29-22-9-5-8-20-21-15-19(25(28)24(21)26-23(20)22)14-17-10-12-27(13-11-17)16-18-6-3-2-4-7-18/h2-9,17,19,26H,10-16H2,1H3.
What are the key properties of 2-[(1-benzylpiperidin-4-yl)methyl]-5-methoxy-2,4-dihydro-1H-cyclopenta[b]indol-3-one?
2-[(1-benzylpiperidin-4-yl)methyl]-5-methoxy-2,4-dihydro-1H-cyclopenta[b]indol-3-one has a molecular weight of 388.51 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzylpiperidin-4-yl)methyl]-5-methoxy-2,4-dihydro-1H-cyclopenta[b]indol-3-one is sourced from PubChem (CID 19927818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).