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Tert-butyl 3-[5-[2-[[3-methyl-1-(4-methyl-2-propan-2-yloxyphenyl)butyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate

C32H44N2O4 — CID 121438194

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACtert-butyl 3-[5-[2-[[3-methyl-1-(4-methyl-2-propan-2-yloxyphenyl)butyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate
SMILESCc1ccc(C(CC(C)C)NC(=O)Cc2ccc3[nH]cc(CCC(=O)OC(C)(C)C)c3c2)c(OC(C)C)c1
InChIInChI=1S/C32H44N2O4/c1-20(2)15-28(25-12-9-22(5)16-29(25)37-21(3)4)34-30(35)18-23-10-13-27-26(17-23)24(19-33-27)11-14-31(36)38-32(6,7)8/h9-10,12-13,16-17,19-21,28,33H,11,14-15,18H2,1-8H3,(H,34,35)
InChIKeyRSLXKJNTVNMDHS-UHFFFAOYSA-N
MW520.71 g/mol
LogP6.98
Rot. Bonds11

About Tert-butyl 3-[5-[2-[[3-methyl-1-(4-methyl-2-propan-2-yloxyphenyl)butyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate

Tert-butyl 3-[5-[2-[[3-methyl-1-(4-methyl-2-propan-2-yloxyphenyl)butyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate (PubChem CID 121438194) has the molecular formula C32H44N2O4 and a molecular weight of 520.71 g/mol. Its IUPAC name is tert-butyl 3-[5-[2-[[3-methyl-1-(4-methyl-2-propan-2-yloxyphenyl)butyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate.

Molecular Properties

Compound NameTert-butyl 3-[5-[2-[[3-methyl-1-(4-methyl-2-propan-2-yloxyphenyl)butyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate
PubChem CID121438194
Molecular FormulaC32H44N2O4
Molecular Weight520.71 g/mol
Exact Mass520.33
IUPAC Nametert-butyl 3-[5-[2-[[3-methyl-1-(4-methyl-2-propan-2-yloxyphenyl)butyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate
SMILESCc1ccc(C(CC(C)C)NC(=O)Cc2ccc3[nH]cc(CCC(=O)OC(C)(C)C)c3c2)c(OC(C)C)c1
InChIInChI=1S/C32H44N2O4/c1-20(2)15-28(25-12-9-22(5)16-29(25)37-21(3)4)34-30(35)18-23-10-13-27-26(17-23)24(19-33-27)11-14-31(36)38-32(6,7)8/h9-10,12-13,16-17,19-21,28,33H,11,14-15,18H2,1-8H3,(H,34,35)
InChIKeyRSLXKJNTVNMDHS-UHFFFAOYSA-N
XLogP6.98
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.71
LogP ≤ 56.98
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-[[3-methyl-1-(4-methyl-2-propan-2-yloxyphenyl)butyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate?
The IUPAC name of Tert-butyl 3-[5-[2-[[3-methyl-1-(4-methyl-2-propan-2-yloxyphenyl)butyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate (CID 121438194) is tert-butyl 3-[5-[2-[[3-methyl-1-(4-methyl-2-propan-2-yloxyphenyl)butyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate.
What is the SMILES notation for Tert-butyl 3-[5-[2-[[3-methyl-1-(4-methyl-2-propan-2-yloxyphenyl)butyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate?
The canonical SMILES for Tert-butyl 3-[5-[2-[[3-methyl-1-(4-methyl-2-propan-2-yloxyphenyl)butyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate is Cc1ccc(C(CC(C)C)NC(=O)Cc2ccc3[nH]cc(CCC(=O)OC(C)(C)C)c3c2)c(OC(C)C)c1.
What is the InChIKey of Tert-butyl 3-[5-[2-[[3-methyl-1-(4-methyl-2-propan-2-yloxyphenyl)butyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate?
The InChIKey is RSLXKJNTVNMDHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N2O4/c1-20(2)15-28(25-12-9-22(5)16-29(25)37-21(3)4)34-30(35)18-23-10-13-27-26(17-23)24(19-33-27)11-14-31(36)38-32(6,7)8/h9-10,12-13,16-17,19-21,28,33H,11,14-15,18H2,1-8H3,(H,34,35).
What are the key properties of Tert-butyl 3-[5-[2-[[3-methyl-1-(4-methyl-2-propan-2-yloxyphenyl)butyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate?
Tert-butyl 3-[5-[2-[[3-methyl-1-(4-methyl-2-propan-2-yloxyphenyl)butyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate has a molecular weight of 520.71 g/mol, XLogP of 6.98, 11 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-[[3-methyl-1-(4-methyl-2-propan-2-yloxyphenyl)butyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate is sourced from PubChem (CID 121438194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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