(4S)-4-[[3-[2-(dimethylamino)ethyl]-1-(4-phenoxyphenyl)indol-5-yl]methyl]-1,3-oxazolidin-2-one

C28H29N3O3 — CID 54766094

IUPAC(4S)-4-[[3-[2-(dimethylamino)ethyl]-1-(4-phenoxyphenyl)indol-5-yl]methyl]-1,3-oxazolidin-2-one
SMILESCN(C)CCc1cn(-c2ccc(Oc3ccccc3)cc2)c2ccc(C[C@H]3COC(=O)N3)cc12
InChIInChI=1S/C28H29N3O3/c1-30(2)15-14-21-18-31(23-9-11-25(12-10-23)34-24-6-4-3-5-7-24)27-13-8-20(17-26(21)27)16-22-19-33-28(32)29-22/h3-13,17-18,22H,14-16,19H2,1-2H3,(H,29,32)/t22-/m0/s1
InChIKeyJWJIQDRIDZBPSB-QFIPXVFZSA-N
MW455.56 g/mol
LogP5.18
Rot. Bonds8

About (4S)-4-[[3-[2-(dimethylamino)ethyl]-1-(4-phenoxyphenyl)indol-5-yl]methyl]-1,3-oxazolidin-2-one

(4S)-4-[[3-[2-(dimethylamino)ethyl]-1-(4-phenoxyphenyl)indol-5-yl]methyl]-1,3-oxazolidin-2-one (PubChem CID 54766094) has the molecular formula C28H29N3O3 and a molecular weight of 455.56 g/mol. Its IUPAC name is (4S)-4-[[3-[2-(dimethylamino)ethyl]-1-(4-phenoxyphenyl)indol-5-yl]methyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-[[3-[2-(dimethylamino)ethyl]-1-(4-phenoxyphenyl)indol-5-yl]methyl]-1,3-oxazolidin-2-one
PubChem CID54766094
Molecular FormulaC28H29N3O3
Molecular Weight455.56 g/mol
Exact Mass455.22
IUPAC Name(4S)-4-[[3-[2-(dimethylamino)ethyl]-1-(4-phenoxyphenyl)indol-5-yl]methyl]-1,3-oxazolidin-2-one
SMILESCN(C)CCc1cn(-c2ccc(Oc3ccccc3)cc2)c2ccc(C[C@H]3COC(=O)N3)cc12
InChIInChI=1S/C28H29N3O3/c1-30(2)15-14-21-18-31(23-9-11-25(12-10-23)34-24-6-4-3-5-7-24)27-13-8-20(17-26(21)27)16-22-19-33-28(32)29-22/h3-13,17-18,22H,14-16,19H2,1-2H3,(H,29,32)/t22-/m0/s1
InChIKeyJWJIQDRIDZBPSB-QFIPXVFZSA-N
XLogP5.18
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.56
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[3-[2-(dimethylamino)ethyl]-1-(4-phenoxyphenyl)indol-5-yl]methyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-[[3-[2-(dimethylamino)ethyl]-1-(4-phenoxyphenyl)indol-5-yl]methyl]-1,3-oxazolidin-2-one (CID 54766094) is (4S)-4-[[3-[2-(dimethylamino)ethyl]-1-(4-phenoxyphenyl)indol-5-yl]methyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-[[3-[2-(dimethylamino)ethyl]-1-(4-phenoxyphenyl)indol-5-yl]methyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-[[3-[2-(dimethylamino)ethyl]-1-(4-phenoxyphenyl)indol-5-yl]methyl]-1,3-oxazolidin-2-one is CN(C)CCc1cn(-c2ccc(Oc3ccccc3)cc2)c2ccc(C[C@H]3COC(=O)N3)cc12.
What is the InChIKey of (4S)-4-[[3-[2-(dimethylamino)ethyl]-1-(4-phenoxyphenyl)indol-5-yl]methyl]-1,3-oxazolidin-2-one?
The InChIKey is JWJIQDRIDZBPSB-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H29N3O3/c1-30(2)15-14-21-18-31(23-9-11-25(12-10-23)34-24-6-4-3-5-7-24)27-13-8-20(17-26(21)27)16-22-19-33-28(32)29-22/h3-13,17-18,22H,14-16,19H2,1-2H3,(H,29,32)/t22-/m0/s1.
What are the key properties of (4S)-4-[[3-[2-(dimethylamino)ethyl]-1-(4-phenoxyphenyl)indol-5-yl]methyl]-1,3-oxazolidin-2-one?
(4S)-4-[[3-[2-(dimethylamino)ethyl]-1-(4-phenoxyphenyl)indol-5-yl]methyl]-1,3-oxazolidin-2-one has a molecular weight of 455.56 g/mol, XLogP of 5.18, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[3-[2-(dimethylamino)ethyl]-1-(4-phenoxyphenyl)indol-5-yl]methyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 54766094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).