2-[(1S)-5-[3-[[2-(4-ethylphenyl)-5-methylpyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid

C28H33N3O3 — CID 10411897

IUPAC2-[(1S)-5-[3-[[2-(4-ethylphenyl)-5-methylpyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
SMILESCCc1ccc(-c2ncc(C)c(N(C)CCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)n2)cc1
InChIInChI=1S/C28H33N3O3/c1-4-20-6-8-21(9-7-20)27-29-18-19(2)28(30-27)31(3)14-5-15-34-24-12-13-25-22(16-24)10-11-23(25)17-26(32)33/h6-9,12-13,16,18,23H,4-5,10-11,14-15,17H2,1-3H3,(H,32,33)/t23-/m0/s1
InChIKeyCEZQCSLTMJJXSS-QHCPKHFHSA-N
MW459.59 g/mol
LogP5.42
Rot. Bonds10

About 2-[(1S)-5-[3-[[2-(4-ethylphenyl)-5-methylpyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid

2-[(1S)-5-[3-[[2-(4-ethylphenyl)-5-methylpyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid (PubChem CID 10411897) has the molecular formula C28H33N3O3 and a molecular weight of 459.59 g/mol. Its IUPAC name is 2-[(1S)-5-[3-[[2-(4-ethylphenyl)-5-methylpyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S)-5-[3-[[2-(4-ethylphenyl)-5-methylpyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
PubChem CID10411897
Molecular FormulaC28H33N3O3
Molecular Weight459.59 g/mol
Exact Mass459.25
IUPAC Name2-[(1S)-5-[3-[[2-(4-ethylphenyl)-5-methylpyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
SMILESCCc1ccc(-c2ncc(C)c(N(C)CCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)n2)cc1
InChIInChI=1S/C28H33N3O3/c1-4-20-6-8-21(9-7-20)27-29-18-19(2)28(30-27)31(3)14-5-15-34-24-12-13-25-22(16-24)10-11-23(25)17-26(32)33/h6-9,12-13,16,18,23H,4-5,10-11,14-15,17H2,1-3H3,(H,32,33)/t23-/m0/s1
InChIKeyCEZQCSLTMJJXSS-QHCPKHFHSA-N
XLogP5.42
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.59
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-5-[3-[[2-(4-ethylphenyl)-5-methylpyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The IUPAC name of 2-[(1S)-5-[3-[[2-(4-ethylphenyl)-5-methylpyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid (CID 10411897) is 2-[(1S)-5-[3-[[2-(4-ethylphenyl)-5-methylpyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid.
What is the SMILES notation for 2-[(1S)-5-[3-[[2-(4-ethylphenyl)-5-methylpyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The canonical SMILES for 2-[(1S)-5-[3-[[2-(4-ethylphenyl)-5-methylpyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid is CCc1ccc(-c2ncc(C)c(N(C)CCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)n2)cc1.
What is the InChIKey of 2-[(1S)-5-[3-[[2-(4-ethylphenyl)-5-methylpyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The InChIKey is CEZQCSLTMJJXSS-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H33N3O3/c1-4-20-6-8-21(9-7-20)27-29-18-19(2)28(30-27)31(3)14-5-15-34-24-12-13-25-22(16-24)10-11-23(25)17-26(32)33/h6-9,12-13,16,18,23H,4-5,10-11,14-15,17H2,1-3H3,(H,32,33)/t23-/m0/s1.
What are the key properties of 2-[(1S)-5-[3-[[2-(4-ethylphenyl)-5-methylpyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
2-[(1S)-5-[3-[[2-(4-ethylphenyl)-5-methylpyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid has a molecular weight of 459.59 g/mol, XLogP of 5.42, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-5-[3-[[2-(4-ethylphenyl)-5-methylpyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid is sourced from PubChem (CID 10411897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).