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

C29H33N3O2 — CID 90270857

IUPAC(3S)-3-[(2S)-3-amino-2-hydroxypropyl]-1-[1-[(1R)-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-3-methylindol-2-one
SMILESC[C@@]1(C[C@H](O)CN)C(=O)N(C2CCN([C@@H]3Cc4cccc5cccc3c45)CC2)c2ccccc21
InChIInChI=1S/C29H33N3O2/c1-29(17-22(33)18-30)24-10-2-3-11-25(24)32(28(29)34)21-12-14-31(15-13-21)26-16-20-8-4-6-19-7-5-9-23(26)27(19)20/h2-11,21-22,26,33H,12-18,30H2,1H3/t22-,26+,29-/m0/s1
InChIKeyGEQVSOGTZWNHID-FATZWSQISA-N
MW455.60 g/mol
LogP3.92
Rot. Bonds5

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

(3S)-3-[(2S)-3-amino-2-hydroxypropyl]-1-[1-[(1R)-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-3-methylindol-2-one (PubChem CID 90270857) has the molecular formula C29H33N3O2 and a molecular weight of 455.60 g/mol. Its IUPAC name is (3S)-3-[(2S)-3-amino-2-hydroxypropyl]-1-[1-[(1R)-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-3-methylindol-2-one.

Molecular Properties

Compound Name(3S)-3-[(2S)-3-amino-2-hydroxypropyl]-1-[1-[(1R)-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-3-methylindol-2-one
PubChem CID90270857
Molecular FormulaC29H33N3O2
Molecular Weight455.60 g/mol
Exact Mass455.26
IUPAC Name(3S)-3-[(2S)-3-amino-2-hydroxypropyl]-1-[1-[(1R)-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-3-methylindol-2-one
SMILESC[C@@]1(C[C@H](O)CN)C(=O)N(C2CCN([C@@H]3Cc4cccc5cccc3c45)CC2)c2ccccc21
InChIInChI=1S/C29H33N3O2/c1-29(17-22(33)18-30)24-10-2-3-11-25(24)32(28(29)34)21-12-14-31(15-13-21)26-16-20-8-4-6-19-7-5-9-23(26)27(19)20/h2-11,21-22,26,33H,12-18,30H2,1H3/t22-,26+,29-/m0/s1
InChIKeyGEQVSOGTZWNHID-FATZWSQISA-N
XLogP3.92
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.60
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2S)-3-amino-2-hydroxypropyl]-1-[1-[(1R)-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-3-methylindol-2-one?
The IUPAC name of (3S)-3-[(2S)-3-amino-2-hydroxypropyl]-1-[1-[(1R)-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-3-methylindol-2-one (CID 90270857) is (3S)-3-[(2S)-3-amino-2-hydroxypropyl]-1-[1-[(1R)-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-3-methylindol-2-one.
What is the SMILES notation for (3S)-3-[(2S)-3-amino-2-hydroxypropyl]-1-[1-[(1R)-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-3-methylindol-2-one?
The canonical SMILES for (3S)-3-[(2S)-3-amino-2-hydroxypropyl]-1-[1-[(1R)-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-3-methylindol-2-one is C[C@@]1(C[C@H](O)CN)C(=O)N(C2CCN([C@@H]3Cc4cccc5cccc3c45)CC2)c2ccccc21.
What is the InChIKey of (3S)-3-[(2S)-3-amino-2-hydroxypropyl]-1-[1-[(1R)-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-3-methylindol-2-one?
The InChIKey is GEQVSOGTZWNHID-FATZWSQISA-N. The full InChI is InChI=1S/C29H33N3O2/c1-29(17-22(33)18-30)24-10-2-3-11-25(24)32(28(29)34)21-12-14-31(15-13-21)26-16-20-8-4-6-19-7-5-9-23(26)27(19)20/h2-11,21-22,26,33H,12-18,30H2,1H3/t22-,26+,29-/m0/s1.
What are the key properties of (3S)-3-[(2S)-3-amino-2-hydroxypropyl]-1-[1-[(1R)-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-3-methylindol-2-one?
(3S)-3-[(2S)-3-amino-2-hydroxypropyl]-1-[1-[(1R)-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-3-methylindol-2-one has a molecular weight of 455.60 g/mol, XLogP of 3.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2S)-3-amino-2-hydroxypropyl]-1-[1-[(1R)-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-3-methylindol-2-one is sourced from PubChem (CID 90270857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).