(2S)-2-[3-[6-amino-5-cyano-4-(4-hydroxyphenyl)-2-pyridinyl]indol-1-yl]propanoic acid

C23H18N4O3 — CID 136858399

IUPAC(2S)-2-[3-[6-amino-5-cyano-4-(4-hydroxyphenyl)-2-pyridinyl]indol-1-yl]propanoic acid
SMILESC[C@@H](C(=O)O)n1cc(-c2cc(-c3ccc(O)cc3)c(C#N)c(N)n2)c2ccccc21
InChIInChI=1S/C23H18N4O3/c1-13(23(29)30)27-12-19(16-4-2-3-5-21(16)27)20-10-17(18(11-24)22(25)26-20)14-6-8-15(28)9-7-14/h2-10,12-13,28H,1H3,(H2,25,26)(H,29,30)/t13-/m0/s1
InChIKeyMQYZTOOHVMILGF-ZDUSSCGKSA-N
MW398.42 g/mol
LogP4.18
Rot. Bonds4

About (2S)-2-[3-[6-amino-5-cyano-4-(4-hydroxyphenyl)-2-pyridinyl]indol-1-yl]propanoic acid

(2S)-2-[3-[6-amino-5-cyano-4-(4-hydroxyphenyl)-2-pyridinyl]indol-1-yl]propanoic acid (PubChem CID 136858399) has the molecular formula C23H18N4O3 and a molecular weight of 398.42 g/mol. Its IUPAC name is (2S)-2-[3-[6-amino-5-cyano-4-(4-hydroxyphenyl)-2-pyridinyl]indol-1-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-[6-amino-5-cyano-4-(4-hydroxyphenyl)-2-pyridinyl]indol-1-yl]propanoic acid
PubChem CID136858399
Molecular FormulaC23H18N4O3
Molecular Weight398.42 g/mol
Exact Mass398.14
IUPAC Name(2S)-2-[3-[6-amino-5-cyano-4-(4-hydroxyphenyl)-2-pyridinyl]indol-1-yl]propanoic acid
SMILESC[C@@H](C(=O)O)n1cc(-c2cc(-c3ccc(O)cc3)c(C#N)c(N)n2)c2ccccc21
InChIInChI=1S/C23H18N4O3/c1-13(23(29)30)27-12-19(16-4-2-3-5-21(16)27)20-10-17(18(11-24)22(25)26-20)14-6-8-15(28)9-7-14/h2-10,12-13,28H,1H3,(H2,25,26)(H,29,30)/t13-/m0/s1
InChIKeyMQYZTOOHVMILGF-ZDUSSCGKSA-N
XLogP4.18
TPSA125.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(2-amino-3-cyano-6-phenyl-4-pyridinyl)phenyl]acetamide
CID 3351971
N-[4-(6-amino-5-cyano-4-phenyl-2-pyridinyl)phenyl]acetamide
CID 856313
2-amino-6-(3,4-dimethoxyphenyl)-4-(4-hydroxyphenyl)pyridine-3-carbonitrile
CID 136691533
2-amino-4-(4-tert-butylphenyl)-6-phenylpyridine-3-carbonitrile
CID 3350002
2-amino-6-(4-hydroxyphenyl)-4-(2-methoxyphenyl)pyridine-3-carbonitrile
CID 856314
2-amino-6-(2-fluorophenyl)-4-(4-phenylphenyl)pyridine-3-carbonitrile
CID 5119728
2-amino-6-(2-fluorophenyl)-4-(4-methylphenyl)pyridine-3-carbonitrile
CID 5119022
2-amino-4-(3,4-dimethoxyphenyl)-6-(4-hydroxyphenyl)pyridine-3-carbonitrile
CID 856280
3-[6-amino-5-cyano-4-(4-methylsulfonylphenyl)-2-pyridinyl]benzoic acid
CID 56875045
2-amino-4-[4-(dimethylamino)phenyl]-6-(4-phenylphenyl)pyridine-3-carbonitrile
CID 4659292
N-[4-[2-amino-3-cyano-6-(2-methoxyphenyl)-4-pyridinyl]phenyl]acetamide
CID 5153682
2-amino-6-(3-benzoyl-7-methylindolizin-1-yl)-4-[4-(dimethylamino)phenyl]pyridine-3-carbonitrile
CID 172674900

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[6-amino-5-cyano-4-(4-hydroxyphenyl)-2-pyridinyl]indol-1-yl]propanoic acid?
The IUPAC name of (2S)-2-[3-[6-amino-5-cyano-4-(4-hydroxyphenyl)-2-pyridinyl]indol-1-yl]propanoic acid (CID 136858399) is (2S)-2-[3-[6-amino-5-cyano-4-(4-hydroxyphenyl)-2-pyridinyl]indol-1-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[3-[6-amino-5-cyano-4-(4-hydroxyphenyl)-2-pyridinyl]indol-1-yl]propanoic acid?
The canonical SMILES for (2S)-2-[3-[6-amino-5-cyano-4-(4-hydroxyphenyl)-2-pyridinyl]indol-1-yl]propanoic acid is C[C@@H](C(=O)O)n1cc(-c2cc(-c3ccc(O)cc3)c(C#N)c(N)n2)c2ccccc21.
What is the InChIKey of (2S)-2-[3-[6-amino-5-cyano-4-(4-hydroxyphenyl)-2-pyridinyl]indol-1-yl]propanoic acid?
The InChIKey is MQYZTOOHVMILGF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H18N4O3/c1-13(23(29)30)27-12-19(16-4-2-3-5-21(16)27)20-10-17(18(11-24)22(25)26-20)14-6-8-15(28)9-7-14/h2-10,12-13,28H,1H3,(H2,25,26)(H,29,30)/t13-/m0/s1.
What are the key properties of (2S)-2-[3-[6-amino-5-cyano-4-(4-hydroxyphenyl)-2-pyridinyl]indol-1-yl]propanoic acid?
(2S)-2-[3-[6-amino-5-cyano-4-(4-hydroxyphenyl)-2-pyridinyl]indol-1-yl]propanoic acid has a molecular weight of 398.42 g/mol, XLogP of 4.18, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[6-amino-5-cyano-4-(4-hydroxyphenyl)-2-pyridinyl]indol-1-yl]propanoic acid is sourced from PubChem (CID 136858399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).