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

C21H16N4O3 — CID 95714075

IUPAC(2S)-2-[3-[6-amino-5-cyano-4-(furan-2-yl)-2-pyridinyl]indol-1-yl]propanoic acid
SMILESC[C@@H](C(=O)O)n1cc(-c2cc(-c3ccco3)c(C#N)c(N)n2)c2ccccc21
InChIInChI=1S/C21H16N4O3/c1-12(21(26)27)25-11-16(13-5-2-3-6-18(13)25)17-9-14(19-7-4-8-28-19)15(10-22)20(23)24-17/h2-9,11-12H,1H3,(H2,23,24)(H,26,27)/t12-/m0/s1
InChIKeyJDORJADVLJLXRI-LBPRGKRZSA-N
MW372.38 g/mol
LogP4.06
Rot. Bonds4

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

(2S)-2-[3-[6-amino-5-cyano-4-(furan-2-yl)-2-pyridinyl]indol-1-yl]propanoic acid (PubChem CID 95714075) has the molecular formula C21H16N4O3 and a molecular weight of 372.38 g/mol. Its IUPAC name is (2S)-2-[3-[6-amino-5-cyano-4-(furan-2-yl)-2-pyridinyl]indol-1-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-[6-amino-5-cyano-4-(furan-2-yl)-2-pyridinyl]indol-1-yl]propanoic acid
PubChem CID95714075
Molecular FormulaC21H16N4O3
Molecular Weight372.38 g/mol
Exact Mass372.12
IUPAC Name(2S)-2-[3-[6-amino-5-cyano-4-(furan-2-yl)-2-pyridinyl]indol-1-yl]propanoic acid
SMILESC[C@@H](C(=O)O)n1cc(-c2cc(-c3ccco3)c(C#N)c(N)n2)c2ccccc21
InChIInChI=1S/C21H16N4O3/c1-12(21(26)27)25-11-16(13-5-2-3-6-18(13)25)17-9-14(19-7-4-8-28-19)15(10-22)20(23)24-17/h2-9,11-12H,1H3,(H2,23,24)(H,26,27)/t12-/m0/s1
InChIKeyJDORJADVLJLXRI-LBPRGKRZSA-N
XLogP4.06
TPSA118.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[6-amino-5-cyano-4-(furan-2-yl)-2-pyridinyl]indol-1-yl]propanoic acid?
The IUPAC name of (2S)-2-[3-[6-amino-5-cyano-4-(furan-2-yl)-2-pyridinyl]indol-1-yl]propanoic acid (CID 95714075) is (2S)-2-[3-[6-amino-5-cyano-4-(furan-2-yl)-2-pyridinyl]indol-1-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[3-[6-amino-5-cyano-4-(furan-2-yl)-2-pyridinyl]indol-1-yl]propanoic acid?
The canonical SMILES for (2S)-2-[3-[6-amino-5-cyano-4-(furan-2-yl)-2-pyridinyl]indol-1-yl]propanoic acid is C[C@@H](C(=O)O)n1cc(-c2cc(-c3ccco3)c(C#N)c(N)n2)c2ccccc21.
What is the InChIKey of (2S)-2-[3-[6-amino-5-cyano-4-(furan-2-yl)-2-pyridinyl]indol-1-yl]propanoic acid?
The InChIKey is JDORJADVLJLXRI-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H16N4O3/c1-12(21(26)27)25-11-16(13-5-2-3-6-18(13)25)17-9-14(19-7-4-8-28-19)15(10-22)20(23)24-17/h2-9,11-12H,1H3,(H2,23,24)(H,26,27)/t12-/m0/s1.
What are the key properties of (2S)-2-[3-[6-amino-5-cyano-4-(furan-2-yl)-2-pyridinyl]indol-1-yl]propanoic acid?
(2S)-2-[3-[6-amino-5-cyano-4-(furan-2-yl)-2-pyridinyl]indol-1-yl]propanoic acid has a molecular weight of 372.38 g/mol, XLogP of 4.06, 4 rotatable bonds, 2 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-(furan-2-yl)-2-pyridinyl]indol-1-yl]propanoic acid is sourced from PubChem (CID 95714075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).