1-[(3R)-6-benzyl-3-methyl-3-(3-methyl-1,2-oxazol-5-yl)-2H-indol-1-yl]-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone

C29H36N4O3 — CID 71472619

IUPAC1-[(3R)-6-benzyl-3-methyl-3-(3-methyl-1,2-oxazol-5-yl)-2H-indol-1-yl]-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone
SMILESCOC[C@H]1CN[C@H](C)CN1CC(=O)N1C[C@](C)(c2cc(C)no2)c2ccc(Cc3ccccc3)cc21
InChIInChI=1S/C29H36N4O3/c1-20-12-27(36-31-20)29(3)19-33(28(34)17-32-16-21(2)30-15-24(32)18-35-4)26-14-23(10-11-25(26)29)13-22-8-6-5-7-9-22/h5-12,14,21,24,30H,13,15-19H2,1-4H3/t21-,24-,29+/m1/s1
InChIKeyRAPRAYGBHMEHMH-OGQCEUPSSA-N
MW488.63 g/mol
LogP3.54
Rot. Bonds7

About 1-[(3R)-6-benzyl-3-methyl-3-(3-methyl-1,2-oxazol-5-yl)-2H-indol-1-yl]-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone

1-[(3R)-6-benzyl-3-methyl-3-(3-methyl-1,2-oxazol-5-yl)-2H-indol-1-yl]-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone (PubChem CID 71472619) has the molecular formula C29H36N4O3 and a molecular weight of 488.63 g/mol. Its IUPAC name is 1-[(3R)-6-benzyl-3-methyl-3-(3-methyl-1,2-oxazol-5-yl)-2H-indol-1-yl]-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3R)-6-benzyl-3-methyl-3-(3-methyl-1,2-oxazol-5-yl)-2H-indol-1-yl]-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone
PubChem CID71472619
Molecular FormulaC29H36N4O3
Molecular Weight488.63 g/mol
Exact Mass488.28
IUPAC Name1-[(3R)-6-benzyl-3-methyl-3-(3-methyl-1,2-oxazol-5-yl)-2H-indol-1-yl]-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone
SMILESCOC[C@H]1CN[C@H](C)CN1CC(=O)N1C[C@](C)(c2cc(C)no2)c2ccc(Cc3ccccc3)cc21
InChIInChI=1S/C29H36N4O3/c1-20-12-27(36-31-20)29(3)19-33(28(34)17-32-16-21(2)30-15-24(32)18-35-4)26-14-23(10-11-25(26)29)13-22-8-6-5-7-9-22/h5-12,14,21,24,30H,13,15-19H2,1-4H3/t21-,24-,29+/m1/s1
InChIKeyRAPRAYGBHMEHMH-OGQCEUPSSA-N
XLogP3.54
TPSA70.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.63
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-6-benzyl-3-methyl-3-(3-methyl-1,2-oxazol-5-yl)-2H-indol-1-yl]-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone?
The IUPAC name of 1-[(3R)-6-benzyl-3-methyl-3-(3-methyl-1,2-oxazol-5-yl)-2H-indol-1-yl]-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone (CID 71472619) is 1-[(3R)-6-benzyl-3-methyl-3-(3-methyl-1,2-oxazol-5-yl)-2H-indol-1-yl]-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone.
What is the SMILES notation for 1-[(3R)-6-benzyl-3-methyl-3-(3-methyl-1,2-oxazol-5-yl)-2H-indol-1-yl]-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone?
The canonical SMILES for 1-[(3R)-6-benzyl-3-methyl-3-(3-methyl-1,2-oxazol-5-yl)-2H-indol-1-yl]-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone is COC[C@H]1CN[C@H](C)CN1CC(=O)N1C[C@](C)(c2cc(C)no2)c2ccc(Cc3ccccc3)cc21.
What is the InChIKey of 1-[(3R)-6-benzyl-3-methyl-3-(3-methyl-1,2-oxazol-5-yl)-2H-indol-1-yl]-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone?
The InChIKey is RAPRAYGBHMEHMH-OGQCEUPSSA-N. The full InChI is InChI=1S/C29H36N4O3/c1-20-12-27(36-31-20)29(3)19-33(28(34)17-32-16-21(2)30-15-24(32)18-35-4)26-14-23(10-11-25(26)29)13-22-8-6-5-7-9-22/h5-12,14,21,24,30H,13,15-19H2,1-4H3/t21-,24-,29+/m1/s1.
What are the key properties of 1-[(3R)-6-benzyl-3-methyl-3-(3-methyl-1,2-oxazol-5-yl)-2H-indol-1-yl]-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone?
1-[(3R)-6-benzyl-3-methyl-3-(3-methyl-1,2-oxazol-5-yl)-2H-indol-1-yl]-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone has a molecular weight of 488.63 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-6-benzyl-3-methyl-3-(3-methyl-1,2-oxazol-5-yl)-2H-indol-1-yl]-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone is sourced from PubChem (CID 71472619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).