tert-butyl 3-[5-[[[2-(4-methyl-2-piperidin-1-ylphenyl)-2-phenylacetyl]amino]methyl]-1H-indol-3-yl]propanoate

C36H43N3O3 — CID 121438512

IUPACtert-butyl 3-[5-[[[2-(4-methyl-2-piperidin-1-ylphenyl)-2-phenylacetyl]amino]methyl]-1H-indol-3-yl]propanoate
SMILESCc1ccc(C(C(=O)NCc2ccc3[nH]cc(CCC(=O)OC(C)(C)C)c3c2)c2ccccc2)c(N2CCCCC2)c1
InChIInChI=1S/C36H43N3O3/c1-25-13-16-29(32(21-25)39-19-9-6-10-20-39)34(27-11-7-5-8-12-27)35(41)38-23-26-14-17-31-30(22-26)28(24-37-31)15-18-33(40)42-36(2,3)4/h5,7-8,11-14,16-17,21-22,24,34,37H,6,9-10,15,18-20,23H2,1-4H3,(H,38,41)
InChIKeyUPAZAEKPBBOLMJ-UHFFFAOYSA-N
MW565.76 g/mol
LogP7.19
Rot. Bonds9

About tert-butyl 3-[5-[[[2-(4-methyl-2-piperidin-1-ylphenyl)-2-phenylacetyl]amino]methyl]-1H-indol-3-yl]propanoate

tert-butyl 3-[5-[[[2-(4-methyl-2-piperidin-1-ylphenyl)-2-phenylacetyl]amino]methyl]-1H-indol-3-yl]propanoate (PubChem CID 121438512) has the molecular formula C36H43N3O3 and a molecular weight of 565.76 g/mol. Its IUPAC name is tert-butyl 3-[5-[[[2-(4-methyl-2-piperidin-1-ylphenyl)-2-phenylacetyl]amino]methyl]-1H-indol-3-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[5-[[[2-(4-methyl-2-piperidin-1-ylphenyl)-2-phenylacetyl]amino]methyl]-1H-indol-3-yl]propanoate
PubChem CID121438512
Molecular FormulaC36H43N3O3
Molecular Weight565.76 g/mol
Exact Mass565.33
IUPAC Nametert-butyl 3-[5-[[[2-(4-methyl-2-piperidin-1-ylphenyl)-2-phenylacetyl]amino]methyl]-1H-indol-3-yl]propanoate
SMILESCc1ccc(C(C(=O)NCc2ccc3[nH]cc(CCC(=O)OC(C)(C)C)c3c2)c2ccccc2)c(N2CCCCC2)c1
InChIInChI=1S/C36H43N3O3/c1-25-13-16-29(32(21-25)39-19-9-6-10-20-39)34(27-11-7-5-8-12-27)35(41)38-23-26-14-17-31-30(22-26)28(24-37-31)15-18-33(40)42-36(2,3)4/h5,7-8,11-14,16-17,21-22,24,34,37H,6,9-10,15,18-20,23H2,1-4H3,(H,38,41)
InChIKeyUPAZAEKPBBOLMJ-UHFFFAOYSA-N
XLogP7.19
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.76
LogP ≤ 57.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-[[[2-(4-methyl-2-piperidin-1-ylphenyl)-2-phenylacetyl]amino]methyl]-1H-indol-3-yl]propanoate?
The IUPAC name of tert-butyl 3-[5-[[[2-(4-methyl-2-piperidin-1-ylphenyl)-2-phenylacetyl]amino]methyl]-1H-indol-3-yl]propanoate (CID 121438512) is tert-butyl 3-[5-[[[2-(4-methyl-2-piperidin-1-ylphenyl)-2-phenylacetyl]amino]methyl]-1H-indol-3-yl]propanoate.
What is the SMILES notation for tert-butyl 3-[5-[[[2-(4-methyl-2-piperidin-1-ylphenyl)-2-phenylacetyl]amino]methyl]-1H-indol-3-yl]propanoate?
The canonical SMILES for tert-butyl 3-[5-[[[2-(4-methyl-2-piperidin-1-ylphenyl)-2-phenylacetyl]amino]methyl]-1H-indol-3-yl]propanoate is Cc1ccc(C(C(=O)NCc2ccc3[nH]cc(CCC(=O)OC(C)(C)C)c3c2)c2ccccc2)c(N2CCCCC2)c1.
What is the InChIKey of tert-butyl 3-[5-[[[2-(4-methyl-2-piperidin-1-ylphenyl)-2-phenylacetyl]amino]methyl]-1H-indol-3-yl]propanoate?
The InChIKey is UPAZAEKPBBOLMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N3O3/c1-25-13-16-29(32(21-25)39-19-9-6-10-20-39)34(27-11-7-5-8-12-27)35(41)38-23-26-14-17-31-30(22-26)28(24-37-31)15-18-33(40)42-36(2,3)4/h5,7-8,11-14,16-17,21-22,24,34,37H,6,9-10,15,18-20,23H2,1-4H3,(H,38,41).
What are the key properties of tert-butyl 3-[5-[[[2-(4-methyl-2-piperidin-1-ylphenyl)-2-phenylacetyl]amino]methyl]-1H-indol-3-yl]propanoate?
tert-butyl 3-[5-[[[2-(4-methyl-2-piperidin-1-ylphenyl)-2-phenylacetyl]amino]methyl]-1H-indol-3-yl]propanoate has a molecular weight of 565.76 g/mol, XLogP of 7.19, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[5-[[[2-(4-methyl-2-piperidin-1-ylphenyl)-2-phenylacetyl]amino]methyl]-1H-indol-3-yl]propanoate is sourced from PubChem (CID 121438512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).