2-[4-(1H-indol-6-yl)-6-methyl-2-phenylpyrimidin-5-yl]pentanoic acid

C24H23N3O2 — CID 66955372

IUPAC2-[4-(1H-indol-6-yl)-6-methyl-2-phenylpyrimidin-5-yl]pentanoic acid
SMILESCCCC(C(=O)O)c1c(C)nc(-c2ccccc2)nc1-c1ccc2cc[nH]c2c1
InChIInChI=1S/C24H23N3O2/c1-3-7-19(24(28)29)21-15(2)26-23(17-8-5-4-6-9-17)27-22(21)18-11-10-16-12-13-25-20(16)14-18/h4-6,8-14,19,25H,3,7H2,1-2H3,(H,28,29)
InChIKeyAYKYMJBGHBBHMF-UHFFFAOYSA-N
MW385.47 g/mol
LogP5.57
Rot. Bonds6

About 2-[4-(1H-indol-6-yl)-6-methyl-2-phenylpyrimidin-5-yl]pentanoic acid

2-[4-(1H-indol-6-yl)-6-methyl-2-phenylpyrimidin-5-yl]pentanoic acid (PubChem CID 66955372) has the molecular formula C24H23N3O2 and a molecular weight of 385.47 g/mol. Its IUPAC name is 2-[4-(1H-indol-6-yl)-6-methyl-2-phenylpyrimidin-5-yl]pentanoic acid.

Molecular Properties

Compound Name2-[4-(1H-indol-6-yl)-6-methyl-2-phenylpyrimidin-5-yl]pentanoic acid
PubChem CID66955372
Molecular FormulaC24H23N3O2
Molecular Weight385.47 g/mol
Exact Mass385.18
IUPAC Name2-[4-(1H-indol-6-yl)-6-methyl-2-phenylpyrimidin-5-yl]pentanoic acid
SMILESCCCC(C(=O)O)c1c(C)nc(-c2ccccc2)nc1-c1ccc2cc[nH]c2c1
InChIInChI=1S/C24H23N3O2/c1-3-7-19(24(28)29)21-15(2)26-23(17-8-5-4-6-9-17)27-22(21)18-11-10-16-12-13-25-20(16)14-18/h4-6,8-14,19,25H,3,7H2,1-2H3,(H,28,29)
InChIKeyAYKYMJBGHBBHMF-UHFFFAOYSA-N
XLogP5.57
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.47
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 130303748
2-[3-[(7-Cyclohexylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]acetic acid
CID 44417820
2-[2-Methyl-1-[(4-methylphenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 11652270
2-methyl-2-(4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl)propanoic acid
CID 45272590
2-[4-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyridin-2-yl]phenyl]cyclohexyl]acetic acid
CID 56959088
4-[4-((R)-1-phenyl-ethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoic acid
CID 59806249
2-[1-[2-[[Cyclopropanecarbonyl(ethyl)amino]methyl]phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 71222531
(2S,3S)-3-[[5-fluoro-2-(7-fluoro-5-methyl-1H-indol-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 130303870
(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-indol-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 155280053
SARS-CoV-2 nsp3-IN-1
CID 164887592
{4-[4-(2-Ethyl-5,7-dimethyl-imidazo[4,5-b]pyridin-3-ylmethyl)-phenyl]-quinolin-3-yl}-acetic acid
CID 11328411
2-[4-(5-quinolin-5-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]acetic acid;2,2,2-trifluoroacetic acid
CID 44529955

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1H-indol-6-yl)-6-methyl-2-phenylpyrimidin-5-yl]pentanoic acid?
The IUPAC name of 2-[4-(1H-indol-6-yl)-6-methyl-2-phenylpyrimidin-5-yl]pentanoic acid (CID 66955372) is 2-[4-(1H-indol-6-yl)-6-methyl-2-phenylpyrimidin-5-yl]pentanoic acid.
What is the SMILES notation for 2-[4-(1H-indol-6-yl)-6-methyl-2-phenylpyrimidin-5-yl]pentanoic acid?
The canonical SMILES for 2-[4-(1H-indol-6-yl)-6-methyl-2-phenylpyrimidin-5-yl]pentanoic acid is CCCC(C(=O)O)c1c(C)nc(-c2ccccc2)nc1-c1ccc2cc[nH]c2c1.
What is the InChIKey of 2-[4-(1H-indol-6-yl)-6-methyl-2-phenylpyrimidin-5-yl]pentanoic acid?
The InChIKey is AYKYMJBGHBBHMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O2/c1-3-7-19(24(28)29)21-15(2)26-23(17-8-5-4-6-9-17)27-22(21)18-11-10-16-12-13-25-20(16)14-18/h4-6,8-14,19,25H,3,7H2,1-2H3,(H,28,29).
What are the key properties of 2-[4-(1H-indol-6-yl)-6-methyl-2-phenylpyrimidin-5-yl]pentanoic acid?
2-[4-(1H-indol-6-yl)-6-methyl-2-phenylpyrimidin-5-yl]pentanoic acid has a molecular weight of 385.47 g/mol, XLogP of 5.57, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1H-indol-6-yl)-6-methyl-2-phenylpyrimidin-5-yl]pentanoic acid is sourced from PubChem (CID 66955372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).