1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-[2-hydroxy-3-(methylamino)propyl]-3-methylindol-2-one

C30H35N3O2 — CID 90270716

IUPAC1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-[2-hydroxy-3-(methylamino)propyl]-3-methylindol-2-one
SMILESCNCC(O)CC1(C)C(=O)N(C2CCN(C3Cc4cccc5cccc3c45)CC2)c2ccccc21
InChIInChI=1S/C30H35N3O2/c1-30(18-23(34)19-31-2)25-11-3-4-12-26(25)33(29(30)35)22-13-15-32(16-14-22)27-17-21-9-5-7-20-8-6-10-24(27)28(20)21/h3-12,22-23,27,31,34H,13-19H2,1-2H3
InChIKeyWBQAYLVEZPTGJO-UHFFFAOYSA-N
MW469.63 g/mol
LogP4.18
Rot. Bonds6

About 1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-[2-hydroxy-3-(methylamino)propyl]-3-methylindol-2-one

1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-[2-hydroxy-3-(methylamino)propyl]-3-methylindol-2-one (PubChem CID 90270716) has the molecular formula C30H35N3O2 and a molecular weight of 469.63 g/mol. Its IUPAC name is 1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-[2-hydroxy-3-(methylamino)propyl]-3-methylindol-2-one.

Molecular Properties

Compound Name1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-[2-hydroxy-3-(methylamino)propyl]-3-methylindol-2-one
PubChem CID90270716
Molecular FormulaC30H35N3O2
Molecular Weight469.63 g/mol
Exact Mass469.27
IUPAC Name1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-[2-hydroxy-3-(methylamino)propyl]-3-methylindol-2-one
SMILESCNCC(O)CC1(C)C(=O)N(C2CCN(C3Cc4cccc5cccc3c45)CC2)c2ccccc21
InChIInChI=1S/C30H35N3O2/c1-30(18-23(34)19-31-2)25-11-3-4-12-26(25)33(29(30)35)22-13-15-32(16-14-22)27-17-21-9-5-7-20-8-6-10-24(27)28(20)21/h3-12,22-23,27,31,34H,13-19H2,1-2H3
InChIKeyWBQAYLVEZPTGJO-UHFFFAOYSA-N
XLogP4.18
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.63
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-[2-hydroxy-3-(methylamino)propyl]-3-methylindol-2-one?
The IUPAC name of 1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-[2-hydroxy-3-(methylamino)propyl]-3-methylindol-2-one (CID 90270716) is 1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-[2-hydroxy-3-(methylamino)propyl]-3-methylindol-2-one.
What is the SMILES notation for 1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-[2-hydroxy-3-(methylamino)propyl]-3-methylindol-2-one?
The canonical SMILES for 1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-[2-hydroxy-3-(methylamino)propyl]-3-methylindol-2-one is CNCC(O)CC1(C)C(=O)N(C2CCN(C3Cc4cccc5cccc3c45)CC2)c2ccccc21.
What is the InChIKey of 1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-[2-hydroxy-3-(methylamino)propyl]-3-methylindol-2-one?
The InChIKey is WBQAYLVEZPTGJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O2/c1-30(18-23(34)19-31-2)25-11-3-4-12-26(25)33(29(30)35)22-13-15-32(16-14-22)27-17-21-9-5-7-20-8-6-10-24(27)28(20)21/h3-12,22-23,27,31,34H,13-19H2,1-2H3.
What are the key properties of 1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-[2-hydroxy-3-(methylamino)propyl]-3-methylindol-2-one?
1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-[2-hydroxy-3-(methylamino)propyl]-3-methylindol-2-one has a molecular weight of 469.63 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 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-[2-hydroxy-3-(methylamino)propyl]-3-methylindol-2-one is sourced from PubChem (CID 90270716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).