4-[5-cyano-4-[(4-methyl-1H-indol-5-yl)amino]-2-pyridinyl]but-3-enyl morpholine-4-carboxylate

C24H25N5O3 — CID 91523593

IUPAC4-[5-cyano-4-[(4-methyl-1H-indol-5-yl)amino]-2-pyridinyl]but-3-enyl morpholine-4-carboxylate
SMILESCc1c(Nc2cc(C=CCCOC(=O)N3CCOCC3)ncc2C#N)ccc2[nH]ccc12
InChIInChI=1S/C24H25N5O3/c1-17-20-7-8-26-22(20)6-5-21(17)28-23-14-19(27-16-18(23)15-25)4-2-3-11-32-24(30)29-9-12-31-13-10-29/h2,4-8,14,16,26H,3,9-13H2,1H3,(H,27,28)
InChIKeyZUGJALWAGLAOHI-UHFFFAOYSA-N
MW431.50 g/mol
LogP4.36
Rot. Bonds6

About 4-[5-cyano-4-[(4-methyl-1H-indol-5-yl)amino]-2-pyridinyl]but-3-enyl morpholine-4-carboxylate

4-[5-cyano-4-[(4-methyl-1H-indol-5-yl)amino]-2-pyridinyl]but-3-enyl morpholine-4-carboxylate (PubChem CID 91523593) has the molecular formula C24H25N5O3 and a molecular weight of 431.50 g/mol. Its IUPAC name is 4-[5-cyano-4-[(4-methyl-1H-indol-5-yl)amino]-2-pyridinyl]but-3-enyl morpholine-4-carboxylate.

Molecular Properties

Compound Name4-[5-cyano-4-[(4-methyl-1H-indol-5-yl)amino]-2-pyridinyl]but-3-enyl morpholine-4-carboxylate
PubChem CID91523593
Molecular FormulaC24H25N5O3
Molecular Weight431.50 g/mol
Exact Mass431.20
IUPAC Name4-[5-cyano-4-[(4-methyl-1H-indol-5-yl)amino]-2-pyridinyl]but-3-enyl morpholine-4-carboxylate
SMILESCc1c(Nc2cc(C=CCCOC(=O)N3CCOCC3)ncc2C#N)ccc2[nH]ccc12
InChIInChI=1S/C24H25N5O3/c1-17-20-7-8-26-22(20)6-5-21(17)28-23-14-19(27-16-18(23)15-25)4-2-3-11-32-24(30)29-9-12-31-13-10-29/h2,4-8,14,16,26H,3,9-13H2,1H3,(H,27,28)
InChIKeyZUGJALWAGLAOHI-UHFFFAOYSA-N
XLogP4.36
TPSA103.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 4-[5-cyano-4-[(4-methyl-1H-indol-5-yl)amino]-2-pyridinyl]but-3-enyl morpholine-4-carboxylate?
The IUPAC name of 4-[5-cyano-4-[(4-methyl-1H-indol-5-yl)amino]-2-pyridinyl]but-3-enyl morpholine-4-carboxylate (CID 91523593) is 4-[5-cyano-4-[(4-methyl-1H-indol-5-yl)amino]-2-pyridinyl]but-3-enyl morpholine-4-carboxylate.
What is the SMILES notation for 4-[5-cyano-4-[(4-methyl-1H-indol-5-yl)amino]-2-pyridinyl]but-3-enyl morpholine-4-carboxylate?
The canonical SMILES for 4-[5-cyano-4-[(4-methyl-1H-indol-5-yl)amino]-2-pyridinyl]but-3-enyl morpholine-4-carboxylate is Cc1c(Nc2cc(C=CCCOC(=O)N3CCOCC3)ncc2C#N)ccc2[nH]ccc12.
What is the InChIKey of 4-[5-cyano-4-[(4-methyl-1H-indol-5-yl)amino]-2-pyridinyl]but-3-enyl morpholine-4-carboxylate?
The InChIKey is ZUGJALWAGLAOHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O3/c1-17-20-7-8-26-22(20)6-5-21(17)28-23-14-19(27-16-18(23)15-25)4-2-3-11-32-24(30)29-9-12-31-13-10-29/h2,4-8,14,16,26H,3,9-13H2,1H3,(H,27,28).
What are the key properties of 4-[5-cyano-4-[(4-methyl-1H-indol-5-yl)amino]-2-pyridinyl]but-3-enyl morpholine-4-carboxylate?
4-[5-cyano-4-[(4-methyl-1H-indol-5-yl)amino]-2-pyridinyl]but-3-enyl morpholine-4-carboxylate has a molecular weight of 431.50 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-cyano-4-[(4-methyl-1H-indol-5-yl)amino]-2-pyridinyl]but-3-enyl morpholine-4-carboxylate is sourced from PubChem (CID 91523593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).