3-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]-3-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)indol-2-one

C24H27N3O3 — CID 17131208

IUPAC3-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]-3-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)indol-2-one
SMILESCN1CCN(CN2C(=O)C(O)(C3CCc4ccccc4C3=O)c3ccccc32)CC1
InChIInChI=1S/C24H27N3O3/c1-25-12-14-26(15-13-25)16-27-21-9-5-4-8-19(21)24(30,23(27)29)20-11-10-17-6-2-3-7-18(17)22(20)28/h2-9,20,30H,10-16H2,1H3
InChIKeyOKJFXSUPBVVUNH-UHFFFAOYSA-N
MW405.50 g/mol
LogP1.87
Rot. Bonds3

About 3-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]-3-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)indol-2-one

3-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]-3-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)indol-2-one (PubChem CID 17131208) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is 3-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]-3-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)indol-2-one.

Molecular Properties

Compound Name3-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]-3-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)indol-2-one
PubChem CID17131208
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Name3-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]-3-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)indol-2-one
SMILESCN1CCN(CN2C(=O)C(O)(C3CCc4ccccc4C3=O)c3ccccc32)CC1
InChIInChI=1S/C24H27N3O3/c1-25-12-14-26(15-13-25)16-27-21-9-5-4-8-19(21)24(30,23(27)29)20-11-10-17-6-2-3-7-18(17)22(20)28/h2-9,20,30H,10-16H2,1H3
InChIKeyOKJFXSUPBVVUNH-UHFFFAOYSA-N
XLogP1.87
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]-3-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)indol-2-one?
The IUPAC name of 3-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]-3-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)indol-2-one (CID 17131208) is 3-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]-3-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)indol-2-one.
What is the SMILES notation for 3-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]-3-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)indol-2-one?
The canonical SMILES for 3-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]-3-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)indol-2-one is CN1CCN(CN2C(=O)C(O)(C3CCc4ccccc4C3=O)c3ccccc32)CC1.
What is the InChIKey of 3-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]-3-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)indol-2-one?
The InChIKey is OKJFXSUPBVVUNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-25-12-14-26(15-13-25)16-27-21-9-5-4-8-19(21)24(30,23(27)29)20-11-10-17-6-2-3-7-18(17)22(20)28/h2-9,20,30H,10-16H2,1H3.
What are the key properties of 3-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]-3-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)indol-2-one?
3-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]-3-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)indol-2-one has a molecular weight of 405.50 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]-3-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)indol-2-one is sourced from PubChem (CID 17131208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).