tert-butyl 3-[5-[2-[[(2-bromo-4-methylphenyl)-(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]indol-1-yl]propanoate

C30H33BrN2O4 — CID 135262754

IUPACtert-butyl 3-[5-[2-[[(2-bromo-4-methylphenyl)-(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]indol-1-yl]propanoate
SMILESCc1ccc(C(NC(=O)Cc2ccc3c(ccn3CCC(=O)OC(C)(C)C)c2)c2ccc(C)o2)c(Br)c1
InChIInChI=1S/C30H33BrN2O4/c1-19-6-9-23(24(31)16-19)29(26-11-7-20(2)36-26)32-27(34)18-21-8-10-25-22(17-21)12-14-33(25)15-13-28(35)37-30(3,4)5/h6-12,14,16-17,29H,13,15,18H2,1-5H3,(H,32,34)
InChIKeyDBFHXJYNRINEFF-UHFFFAOYSA-N
MW565.51 g/mol
LogP6.79
Rot. Bonds8

About tert-butyl 3-[5-[2-[[(2-bromo-4-methylphenyl)-(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]indol-1-yl]propanoate

tert-butyl 3-[5-[2-[[(2-bromo-4-methylphenyl)-(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]indol-1-yl]propanoate (PubChem CID 135262754) has the molecular formula C30H33BrN2O4 and a molecular weight of 565.51 g/mol. Its IUPAC name is tert-butyl 3-[5-[2-[[(2-bromo-4-methylphenyl)-(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]indol-1-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[5-[2-[[(2-bromo-4-methylphenyl)-(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]indol-1-yl]propanoate
PubChem CID135262754
Molecular FormulaC30H33BrN2O4
Molecular Weight565.51 g/mol
Exact Mass564.16
IUPAC Nametert-butyl 3-[5-[2-[[(2-bromo-4-methylphenyl)-(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]indol-1-yl]propanoate
SMILESCc1ccc(C(NC(=O)Cc2ccc3c(ccn3CCC(=O)OC(C)(C)C)c2)c2ccc(C)o2)c(Br)c1
InChIInChI=1S/C30H33BrN2O4/c1-19-6-9-23(24(31)16-19)29(26-11-7-20(2)36-26)32-27(34)18-21-8-10-25-22(17-21)12-14-33(25)15-13-28(35)37-30(3,4)5/h6-12,14,16-17,29H,13,15,18H2,1-5H3,(H,32,34)
InChIKeyDBFHXJYNRINEFF-UHFFFAOYSA-N
XLogP6.79
TPSA73.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.51
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-[5-(2-methoxy-2-oxoethyl)indol-1-yl]propanoate
CID 135262915
3-indol-1-yl-N-[(1R)-1-(5-methylfuran-2-yl)ethyl]propanamide
CID 31002408
3-indol-1-yl-N-[1-(5-methylfuran-2-yl)ethyl]propanamide
CID 47018589
N-propan-2-yl-3-(5-propan-2-yloxyindol-1-yl)propanamide
CID 116625781
(2R,3S)-2-[3-(5-methoxyindol-1-yl)propanoylamino]-3-methylpentanoic acid
CID 124647642
(2S,3R)-2-[3-(5-bromoindol-1-yl)propanoylamino]-3-methylpentanoic acid
CID 45490726
ethyl 3-(5-hydroxyindol-1-yl)propanoate
CID 24971969
tert-butyl 3-[1-(5-methylfuran-2-yl)ethylamino]propanoate
CID 103785992
3-(5-methoxyindol-1-yl)propanamide
CID 116619447
tert-butyl 4-(2-bromo-5-methylanilino)-4-oxobutanoate
CID 106707647
2,2-dimethyl-6-(5-methylindol-1-yl)hexanoic acid
CID 106714189
[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]indol-5-yl] acetate
CID 10496894

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-[2-[[(2-bromo-4-methylphenyl)-(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]indol-1-yl]propanoate?
The IUPAC name of tert-butyl 3-[5-[2-[[(2-bromo-4-methylphenyl)-(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]indol-1-yl]propanoate (CID 135262754) is tert-butyl 3-[5-[2-[[(2-bromo-4-methylphenyl)-(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]indol-1-yl]propanoate.
What is the SMILES notation for tert-butyl 3-[5-[2-[[(2-bromo-4-methylphenyl)-(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]indol-1-yl]propanoate?
The canonical SMILES for tert-butyl 3-[5-[2-[[(2-bromo-4-methylphenyl)-(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]indol-1-yl]propanoate is Cc1ccc(C(NC(=O)Cc2ccc3c(ccn3CCC(=O)OC(C)(C)C)c2)c2ccc(C)o2)c(Br)c1.
What is the InChIKey of tert-butyl 3-[5-[2-[[(2-bromo-4-methylphenyl)-(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]indol-1-yl]propanoate?
The InChIKey is DBFHXJYNRINEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33BrN2O4/c1-19-6-9-23(24(31)16-19)29(26-11-7-20(2)36-26)32-27(34)18-21-8-10-25-22(17-21)12-14-33(25)15-13-28(35)37-30(3,4)5/h6-12,14,16-17,29H,13,15,18H2,1-5H3,(H,32,34).
What are the key properties of tert-butyl 3-[5-[2-[[(2-bromo-4-methylphenyl)-(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]indol-1-yl]propanoate?
tert-butyl 3-[5-[2-[[(2-bromo-4-methylphenyl)-(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]indol-1-yl]propanoate has a molecular weight of 565.51 g/mol, XLogP of 6.79, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[5-[2-[[(2-bromo-4-methylphenyl)-(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]indol-1-yl]propanoate is sourced from PubChem (CID 135262754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).