1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-methyl-3-[1-(methylamino)ethenoxy]indol-2-one

C29H31N3O2 — CID 134231839

IUPAC1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-methyl-3-[1-(methylamino)ethenoxy]indol-2-one
SMILESC=C(NC)OC1(C)C(=O)N(C2CCN(C3Cc4cccc5cccc3c45)CC2)c2ccccc21
InChIInChI=1S/C29H31N3O2/c1-19(30-3)34-29(2)24-12-4-5-13-25(24)32(28(29)33)22-14-16-31(17-15-22)26-18-21-10-6-8-20-9-7-11-23(26)27(20)21/h4-13,22,26,30H,1,14-18H2,2-3H3
InChIKeyFVUITWBLYDPHLT-UHFFFAOYSA-N
MW453.59 g/mol
LogP4.87
Rot. Bonds5

About 1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-methyl-3-[1-(methylamino)ethenoxy]indol-2-one

1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-methyl-3-[1-(methylamino)ethenoxy]indol-2-one (PubChem CID 134231839) has the molecular formula C29H31N3O2 and a molecular weight of 453.59 g/mol. Its IUPAC name is 1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-methyl-3-[1-(methylamino)ethenoxy]indol-2-one.

Molecular Properties

Compound Name1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-methyl-3-[1-(methylamino)ethenoxy]indol-2-one
PubChem CID134231839
Molecular FormulaC29H31N3O2
Molecular Weight453.59 g/mol
Exact Mass453.24
IUPAC Name1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-methyl-3-[1-(methylamino)ethenoxy]indol-2-one
SMILESC=C(NC)OC1(C)C(=O)N(C2CCN(C3Cc4cccc5cccc3c45)CC2)c2ccccc21
InChIInChI=1S/C29H31N3O2/c1-19(30-3)34-29(2)24-12-4-5-13-25(24)32(28(29)33)22-14-16-31(17-15-22)26-18-21-10-6-8-20-9-7-11-23(26)27(20)21/h4-13,22,26,30H,1,14-18H2,2-3H3
InChIKeyFVUITWBLYDPHLT-UHFFFAOYSA-N
XLogP4.87
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-methyl-3-[1-(methylamino)ethenoxy]indol-2-one?
The IUPAC name of 1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-methyl-3-[1-(methylamino)ethenoxy]indol-2-one (CID 134231839) is 1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-methyl-3-[1-(methylamino)ethenoxy]indol-2-one.
What is the SMILES notation for 1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-methyl-3-[1-(methylamino)ethenoxy]indol-2-one?
The canonical SMILES for 1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-methyl-3-[1-(methylamino)ethenoxy]indol-2-one is C=C(NC)OC1(C)C(=O)N(C2CCN(C3Cc4cccc5cccc3c45)CC2)c2ccccc21.
What is the InChIKey of 1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-methyl-3-[1-(methylamino)ethenoxy]indol-2-one?
The InChIKey is FVUITWBLYDPHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O2/c1-19(30-3)34-29(2)24-12-4-5-13-25(24)32(28(29)33)22-14-16-31(17-15-22)26-18-21-10-6-8-20-9-7-11-23(26)27(20)21/h4-13,22,26,30H,1,14-18H2,2-3H3.
What are the key properties of 1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-methyl-3-[1-(methylamino)ethenoxy]indol-2-one?
1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-methyl-3-[1-(methylamino)ethenoxy]indol-2-one has a molecular weight of 453.59 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-methyl-3-[1-(methylamino)ethenoxy]indol-2-one is sourced from PubChem (CID 134231839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).