[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate

C25H25N3O4 — CID 46684926

IUPAC[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate
SMILESCc1[nH]c2ccccc2c1C(=O)C(C)OC(=O)C1CCN(c2nc3ccccc3o2)CC1
InChIInChI=1S/C25H25N3O4/c1-15-22(18-7-3-4-8-19(18)26-15)23(29)16(2)31-24(30)17-11-13-28(14-12-17)25-27-20-9-5-6-10-21(20)32-25/h3-10,16-17,26H,11-14H2,1-2H3
InChIKeyHBXOBHKNEMUJJJ-UHFFFAOYSA-N
MW431.49 g/mol
LogP4.65
Rot. Bonds5

About [1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate

[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate (PubChem CID 46684926) has the molecular formula C25H25N3O4 and a molecular weight of 431.49 g/mol. Its IUPAC name is [1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate.

Molecular Properties

Compound Name[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate
PubChem CID46684926
Molecular FormulaC25H25N3O4
Molecular Weight431.49 g/mol
Exact Mass431.18
IUPAC Name[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate
SMILESCc1[nH]c2ccccc2c1C(=O)C(C)OC(=O)C1CCN(c2nc3ccccc3o2)CC1
InChIInChI=1S/C25H25N3O4/c1-15-22(18-7-3-4-8-19(18)26-15)23(29)16(2)31-24(30)17-11-13-28(14-12-17)25-27-20-9-5-6-10-21(20)32-25/h3-10,16-17,26H,11-14H2,1-2H3
InChIKeyHBXOBHKNEMUJJJ-UHFFFAOYSA-N
XLogP4.65
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate?
The IUPAC name of [1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate (CID 46684926) is [1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate.
What is the SMILES notation for [1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate?
The canonical SMILES for [1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate is Cc1[nH]c2ccccc2c1C(=O)C(C)OC(=O)C1CCN(c2nc3ccccc3o2)CC1.
What is the InChIKey of [1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate?
The InChIKey is HBXOBHKNEMUJJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4/c1-15-22(18-7-3-4-8-19(18)26-15)23(29)16(2)31-24(30)17-11-13-28(14-12-17)25-27-20-9-5-6-10-21(20)32-25/h3-10,16-17,26H,11-14H2,1-2H3.
What are the key properties of [1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate?
[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate has a molecular weight of 431.49 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate is sourced from PubChem (CID 46684926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).