2-[(1-benzylpiperidin-4-yl)methylidene]-6-methoxy-1H-pyrrolo[1,2-a]indol-3-one

C25H26N2O2 — CID 54120438

IUPAC2-[(1-benzylpiperidin-4-yl)methylidene]-6-methoxy-1H-pyrrolo[1,2-a]indol-3-one
SMILESCOc1ccc2c(c1)cc1n2CC(=CC2CCN(Cc3ccccc3)CC2)C1=O
InChIInChI=1S/C25H26N2O2/c1-29-22-7-8-23-20(14-22)15-24-25(28)21(17-27(23)24)13-18-9-11-26(12-10-18)16-19-5-3-2-4-6-19/h2-8,13-15,18H,9-12,16-17H2,1H3
InChIKeyNNHYWVLLIJBGHV-UHFFFAOYSA-N
MW386.50 g/mol
LogP4.68
Rot. Bonds4

About 2-[(1-benzylpiperidin-4-yl)methylidene]-6-methoxy-1H-pyrrolo[1,2-a]indol-3-one

2-[(1-benzylpiperidin-4-yl)methylidene]-6-methoxy-1H-pyrrolo[1,2-a]indol-3-one (PubChem CID 54120438) has the molecular formula C25H26N2O2 and a molecular weight of 386.50 g/mol. Its IUPAC name is 2-[(1-benzylpiperidin-4-yl)methylidene]-6-methoxy-1H-pyrrolo[1,2-a]indol-3-one.

Molecular Properties

Compound Name2-[(1-benzylpiperidin-4-yl)methylidene]-6-methoxy-1H-pyrrolo[1,2-a]indol-3-one
PubChem CID54120438
Molecular FormulaC25H26N2O2
Molecular Weight386.50 g/mol
Exact Mass386.20
IUPAC Name2-[(1-benzylpiperidin-4-yl)methylidene]-6-methoxy-1H-pyrrolo[1,2-a]indol-3-one
SMILESCOc1ccc2c(c1)cc1n2CC(=CC2CCN(Cc3ccccc3)CC2)C1=O
InChIInChI=1S/C25H26N2O2/c1-29-22-7-8-23-20(14-22)15-24-25(28)21(17-27(23)24)13-18-9-11-26(12-10-18)16-19-5-3-2-4-6-19/h2-8,13-15,18H,9-12,16-17H2,1H3
InChIKeyNNHYWVLLIJBGHV-UHFFFAOYSA-N
XLogP4.68
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(1-benzylpiperidin-4-yl)methylidene]-7-methoxy-1H-pyrrolo[1,2-a]indol-3-one
CID 54527052
2-[(1-benzylpiperidin-4-yl)methylidene]-6-phenylmethoxy-1H-pyrrolo[1,2-a]indol-3-one
CID 54075094
(2Z)-2-[(1-benzylpiperidin-4-yl)methylidene]-5,6-dimethoxy-3H-inden-1-one
CID 10179997
(2Z)-2-[(1-benzylpiperidin-4-yl)methylidene]-5,6-dimethoxy-3H-inden-1-one;hydrochloride
CID 10179996
2-[(1-benzylpiperidin-4-yl)methyl]-6-ethoxy-1,2-dihydropyrrolo[1,2-a]indol-3-one
CID 15291851
(2E)-2-[(1-benzylpiperidin-4-yl)methylidene]-6,7-dimethoxy-1,4-dihydrocyclopenta[b]indol-3-one
CID 67806738
(2Z)-2-[(1-benzylpiperidin-4-yl)methylidene]-5,6-bis(trideuteriomethoxy)-3H-inden-1-one
CID 59360148
2-[(1-benzylpiperidin-4-yl)methylidene]-3H-inden-1-one
CID 58249692
N-[(1-benzylpiperidin-4-yl)methyl]-1-(4-methoxyphenyl)methanesulfonamide
CID 16887837
2-benzyl-8-methoxy-N-methyl-3,4-dihydropyrazino[1,2-a]indol-1-imine chloride
CID 53314523
N-(1-benzylpiperidin-4-yl)-4-methoxy-N-(3-methoxyphenyl)benzenesulfonamide
CID 10139868
(3Z,5Z)-1-benzyl-3,5-bis[(4-methoxyphenyl)methylidene]piperidin-4-one
CID 6966481

Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzylpiperidin-4-yl)methylidene]-6-methoxy-1H-pyrrolo[1,2-a]indol-3-one?
The IUPAC name of 2-[(1-benzylpiperidin-4-yl)methylidene]-6-methoxy-1H-pyrrolo[1,2-a]indol-3-one (CID 54120438) is 2-[(1-benzylpiperidin-4-yl)methylidene]-6-methoxy-1H-pyrrolo[1,2-a]indol-3-one.
What is the SMILES notation for 2-[(1-benzylpiperidin-4-yl)methylidene]-6-methoxy-1H-pyrrolo[1,2-a]indol-3-one?
The canonical SMILES for 2-[(1-benzylpiperidin-4-yl)methylidene]-6-methoxy-1H-pyrrolo[1,2-a]indol-3-one is COc1ccc2c(c1)cc1n2CC(=CC2CCN(Cc3ccccc3)CC2)C1=O.
What is the InChIKey of 2-[(1-benzylpiperidin-4-yl)methylidene]-6-methoxy-1H-pyrrolo[1,2-a]indol-3-one?
The InChIKey is NNHYWVLLIJBGHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O2/c1-29-22-7-8-23-20(14-22)15-24-25(28)21(17-27(23)24)13-18-9-11-26(12-10-18)16-19-5-3-2-4-6-19/h2-8,13-15,18H,9-12,16-17H2,1H3.
What are the key properties of 2-[(1-benzylpiperidin-4-yl)methylidene]-6-methoxy-1H-pyrrolo[1,2-a]indol-3-one?
2-[(1-benzylpiperidin-4-yl)methylidene]-6-methoxy-1H-pyrrolo[1,2-a]indol-3-one has a molecular weight of 386.50 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzylpiperidin-4-yl)methylidene]-6-methoxy-1H-pyrrolo[1,2-a]indol-3-one is sourced from PubChem (CID 54120438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).