3-(3-amino-2-hydroxypropyl)-1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-hydroxyindol-2-one

C28H31N3O3 — CID 86302759

IUPAC3-(3-amino-2-hydroxypropyl)-1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-hydroxyindol-2-one
SMILESNCC(O)CC1(O)C(=O)N(C2CCN(C3Cc4cccc5cccc3c45)CC2)c2ccccc21
InChIInChI=1S/C28H31N3O3/c29-17-21(32)16-28(34)23-9-1-2-10-24(23)31(27(28)33)20-11-13-30(14-12-20)25-15-19-7-3-5-18-6-4-8-22(25)26(18)19/h1-10,20-21,25,32,34H,11-17,29H2
InChIKeyKKVHXPMPZHAOOU-UHFFFAOYSA-N
MW457.57 g/mol
LogP2.85
Rot. Bonds5

About 3-(3-amino-2-hydroxypropyl)-1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-hydroxyindol-2-one

3-(3-amino-2-hydroxypropyl)-1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-hydroxyindol-2-one (PubChem CID 86302759) has the molecular formula C28H31N3O3 and a molecular weight of 457.57 g/mol. Its IUPAC name is 3-(3-amino-2-hydroxypropyl)-1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-hydroxyindol-2-one.

Molecular Properties

Compound Name3-(3-amino-2-hydroxypropyl)-1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-hydroxyindol-2-one
PubChem CID86302759
Molecular FormulaC28H31N3O3
Molecular Weight457.57 g/mol
Exact Mass457.24
IUPAC Name3-(3-amino-2-hydroxypropyl)-1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-hydroxyindol-2-one
SMILESNCC(O)CC1(O)C(=O)N(C2CCN(C3Cc4cccc5cccc3c45)CC2)c2ccccc21
InChIInChI=1S/C28H31N3O3/c29-17-21(32)16-28(34)23-9-1-2-10-24(23)31(27(28)33)20-11-13-30(14-12-20)25-15-19-7-3-5-18-6-4-8-22(25)26(18)19/h1-10,20-21,25,32,34H,11-17,29H2
InChIKeyKKVHXPMPZHAOOU-UHFFFAOYSA-N
XLogP2.85
TPSA90.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-2-hydroxypropyl)-1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-hydroxyindol-2-one?
The IUPAC name of 3-(3-amino-2-hydroxypropyl)-1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-hydroxyindol-2-one (CID 86302759) is 3-(3-amino-2-hydroxypropyl)-1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-hydroxyindol-2-one.
What is the SMILES notation for 3-(3-amino-2-hydroxypropyl)-1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-hydroxyindol-2-one?
The canonical SMILES for 3-(3-amino-2-hydroxypropyl)-1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-hydroxyindol-2-one is NCC(O)CC1(O)C(=O)N(C2CCN(C3Cc4cccc5cccc3c45)CC2)c2ccccc21.
What is the InChIKey of 3-(3-amino-2-hydroxypropyl)-1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-hydroxyindol-2-one?
The InChIKey is KKVHXPMPZHAOOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O3/c29-17-21(32)16-28(34)23-9-1-2-10-24(23)31(27(28)33)20-11-13-30(14-12-20)25-15-19-7-3-5-18-6-4-8-22(25)26(18)19/h1-10,20-21,25,32,34H,11-17,29H2.
What are the key properties of 3-(3-amino-2-hydroxypropyl)-1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-hydroxyindol-2-one?
3-(3-amino-2-hydroxypropyl)-1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-hydroxyindol-2-one has a molecular weight of 457.57 g/mol, XLogP of 2.85, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-2-hydroxypropyl)-1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-hydroxyindol-2-one is sourced from PubChem (CID 86302759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).