2-[5-[3-[(5-ethylpyrimidin-2-yl)-[(4-methylphenyl)methyl]amino]propoxy]-1H-indol-3-yl]acetic acid

C27H30N4O3 — CID 11328615

IUPAC2-[5-[3-[(5-ethylpyrimidin-2-yl)-[(4-methylphenyl)methyl]amino]propoxy]-1H-indol-3-yl]acetic acid
SMILESCCc1cnc(N(CCCOc2ccc3[nH]cc(CC(=O)O)c3c2)Cc2ccc(C)cc2)nc1
InChIInChI=1S/C27H30N4O3/c1-3-20-15-29-27(30-16-20)31(18-21-7-5-19(2)6-8-21)11-4-12-34-23-9-10-25-24(14-23)22(17-28-25)13-26(32)33/h5-10,14-17,28H,3-4,11-13,18H2,1-2H3,(H,32,33)
InChIKeyFNGYJSBVVCDFRK-UHFFFAOYSA-N
MW458.56 g/mol
LogP4.93
Rot. Bonds11

About 2-[5-[3-[(5-ethylpyrimidin-2-yl)-[(4-methylphenyl)methyl]amino]propoxy]-1H-indol-3-yl]acetic acid

2-[5-[3-[(5-ethylpyrimidin-2-yl)-[(4-methylphenyl)methyl]amino]propoxy]-1H-indol-3-yl]acetic acid (PubChem CID 11328615) has the molecular formula C27H30N4O3 and a molecular weight of 458.56 g/mol. Its IUPAC name is 2-[5-[3-[(5-ethylpyrimidin-2-yl)-[(4-methylphenyl)methyl]amino]propoxy]-1H-indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[3-[(5-ethylpyrimidin-2-yl)-[(4-methylphenyl)methyl]amino]propoxy]-1H-indol-3-yl]acetic acid
PubChem CID11328615
Molecular FormulaC27H30N4O3
Molecular Weight458.56 g/mol
Exact Mass458.23
IUPAC Name2-[5-[3-[(5-ethylpyrimidin-2-yl)-[(4-methylphenyl)methyl]amino]propoxy]-1H-indol-3-yl]acetic acid
SMILESCCc1cnc(N(CCCOc2ccc3[nH]cc(CC(=O)O)c3c2)Cc2ccc(C)cc2)nc1
InChIInChI=1S/C27H30N4O3/c1-3-20-15-29-27(30-16-20)31(18-21-7-5-19(2)6-8-21)11-4-12-34-23-9-10-25-24(14-23)22(17-28-25)13-26(32)33/h5-10,14-17,28H,3-4,11-13,18H2,1-2H3,(H,32,33)
InChIKeyFNGYJSBVVCDFRK-UHFFFAOYSA-N
XLogP4.93
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[5-[3-[benzyl-(5-methylpyrimidin-2-yl)amino]propoxy]-1-methylindol-3-yl]acetic acid
CID 11259336
2-(5-butoxy-1H-indol-3-yl)acetic acid;methyl 2-(5-butoxy-1H-indol-3-yl)acetate
CID 158449887
2-[5-[3-[1,3-benzoxazol-2-yl(butyl)amino]propoxy]-1H-indol-3-yl]acetic acid
CID 58964756
2-(5-methoxy-1H-indol-3-yl)-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 78872752
2-[6-[3-[3-[(4-methylphenyl)methoxy]phenoxy]propoxy]-1H-indol-3-yl]acetic acid
CID 122183544
methyl 2-[5-[3-[3-[(4-methylphenyl)methoxy]phenoxy]propoxy]-1H-indol-3-yl]acetate
CID 51038992
2-[4-[2-[(5-ethylpyrimidin-2-yl)-[(4-fluorophenyl)methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid
CID 10238266
2-[3-[2-[5-(carboxymethoxy)-1H-indol-3-yl]ethyl]-1H-indol-5-yl]acetic acid
CID 91257622
2-[5-(3-ethoxyphenyl)-1H-indol-3-yl]acetic acid
CID 142424412
2-[5-[3-[2-methoxy-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phenoxy]propoxy]-1H-indol-3-yl]acetic acid
CID 67241192
2-[[4-[2-[(5-ethylpyrimidin-2-yl)-[3-(4-methylphenoxy)propyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
CID 59759181
2-[2-bromo-4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]ethyl]phenoxy]acetic acid
CID 59643264

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-[(5-ethylpyrimidin-2-yl)-[(4-methylphenyl)methyl]amino]propoxy]-1H-indol-3-yl]acetic acid?
The IUPAC name of 2-[5-[3-[(5-ethylpyrimidin-2-yl)-[(4-methylphenyl)methyl]amino]propoxy]-1H-indol-3-yl]acetic acid (CID 11328615) is 2-[5-[3-[(5-ethylpyrimidin-2-yl)-[(4-methylphenyl)methyl]amino]propoxy]-1H-indol-3-yl]acetic acid.
What is the SMILES notation for 2-[5-[3-[(5-ethylpyrimidin-2-yl)-[(4-methylphenyl)methyl]amino]propoxy]-1H-indol-3-yl]acetic acid?
The canonical SMILES for 2-[5-[3-[(5-ethylpyrimidin-2-yl)-[(4-methylphenyl)methyl]amino]propoxy]-1H-indol-3-yl]acetic acid is CCc1cnc(N(CCCOc2ccc3[nH]cc(CC(=O)O)c3c2)Cc2ccc(C)cc2)nc1.
What is the InChIKey of 2-[5-[3-[(5-ethylpyrimidin-2-yl)-[(4-methylphenyl)methyl]amino]propoxy]-1H-indol-3-yl]acetic acid?
The InChIKey is FNGYJSBVVCDFRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3/c1-3-20-15-29-27(30-16-20)31(18-21-7-5-19(2)6-8-21)11-4-12-34-23-9-10-25-24(14-23)22(17-28-25)13-26(32)33/h5-10,14-17,28H,3-4,11-13,18H2,1-2H3,(H,32,33).
What are the key properties of 2-[5-[3-[(5-ethylpyrimidin-2-yl)-[(4-methylphenyl)methyl]amino]propoxy]-1H-indol-3-yl]acetic acid?
2-[5-[3-[(5-ethylpyrimidin-2-yl)-[(4-methylphenyl)methyl]amino]propoxy]-1H-indol-3-yl]acetic acid has a molecular weight of 458.56 g/mol, XLogP of 4.93, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-[(5-ethylpyrimidin-2-yl)-[(4-methylphenyl)methyl]amino]propoxy]-1H-indol-3-yl]acetic acid is sourced from PubChem (CID 11328615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).