N-[(E)-(1-ethylindol-3-yl)methylideneamino]-6-phenyl-2-piperidin-1-ylpyrimidine-4-carboxamide

C27H28N6O — CID 110527441

IUPACN-[(E)-(1-ethylindol-3-yl)methylideneamino]-6-phenyl-2-piperidin-1-ylpyrimidine-4-carboxamide
SMILESCCn1cc(/C=N/NC(=O)c2cc(-c3ccccc3)nc(N3CCCCC3)n2)c2ccccc21
InChIInChI=1S/C27H28N6O/c1-2-32-19-21(22-13-7-8-14-25(22)32)18-28-31-26(34)24-17-23(20-11-5-3-6-12-20)29-27(30-24)33-15-9-4-10-16-33/h3,5-8,11-14,17-19H,2,4,9-10,15-16H2,1H3,(H,31,34)/b28-18+
InChIKeyQZGWMWSZANYZMO-MTDXEUNCSA-N
MW452.56 g/mol
LogP4.87
Rot. Bonds6

About N-[(E)-(1-ethylindol-3-yl)methylideneamino]-6-phenyl-2-piperidin-1-ylpyrimidine-4-carboxamide

N-[(E)-(1-ethylindol-3-yl)methylideneamino]-6-phenyl-2-piperidin-1-ylpyrimidine-4-carboxamide (PubChem CID 110527441) has the molecular formula C27H28N6O and a molecular weight of 452.56 g/mol. Its IUPAC name is N-[(E)-(1-ethylindol-3-yl)methylideneamino]-6-phenyl-2-piperidin-1-ylpyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(E)-(1-ethylindol-3-yl)methylideneamino]-6-phenyl-2-piperidin-1-ylpyrimidine-4-carboxamide
PubChem CID110527441
Molecular FormulaC27H28N6O
Molecular Weight452.56 g/mol
Exact Mass452.23
IUPAC NameN-[(E)-(1-ethylindol-3-yl)methylideneamino]-6-phenyl-2-piperidin-1-ylpyrimidine-4-carboxamide
SMILESCCn1cc(/C=N/NC(=O)c2cc(-c3ccccc3)nc(N3CCCCC3)n2)c2ccccc21
InChIInChI=1S/C27H28N6O/c1-2-32-19-21(22-13-7-8-14-25(22)32)18-28-31-26(34)24-17-23(20-11-5-3-6-12-20)29-27(30-24)33-15-9-4-10-16-33/h3,5-8,11-14,17-19H,2,4,9-10,15-16H2,1H3,(H,31,34)/b28-18+
InChIKeyQZGWMWSZANYZMO-MTDXEUNCSA-N
XLogP4.87
TPSA75.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(1-ethylindol-3-yl)methylideneamino]-6-phenyl-2-piperidin-1-ylpyrimidine-4-carboxamide?
The IUPAC name of N-[(E)-(1-ethylindol-3-yl)methylideneamino]-6-phenyl-2-piperidin-1-ylpyrimidine-4-carboxamide (CID 110527441) is N-[(E)-(1-ethylindol-3-yl)methylideneamino]-6-phenyl-2-piperidin-1-ylpyrimidine-4-carboxamide.
What is the SMILES notation for N-[(E)-(1-ethylindol-3-yl)methylideneamino]-6-phenyl-2-piperidin-1-ylpyrimidine-4-carboxamide?
The canonical SMILES for N-[(E)-(1-ethylindol-3-yl)methylideneamino]-6-phenyl-2-piperidin-1-ylpyrimidine-4-carboxamide is CCn1cc(/C=N/NC(=O)c2cc(-c3ccccc3)nc(N3CCCCC3)n2)c2ccccc21.
What is the InChIKey of N-[(E)-(1-ethylindol-3-yl)methylideneamino]-6-phenyl-2-piperidin-1-ylpyrimidine-4-carboxamide?
The InChIKey is QZGWMWSZANYZMO-MTDXEUNCSA-N. The full InChI is InChI=1S/C27H28N6O/c1-2-32-19-21(22-13-7-8-14-25(22)32)18-28-31-26(34)24-17-23(20-11-5-3-6-12-20)29-27(30-24)33-15-9-4-10-16-33/h3,5-8,11-14,17-19H,2,4,9-10,15-16H2,1H3,(H,31,34)/b28-18+.
What are the key properties of N-[(E)-(1-ethylindol-3-yl)methylideneamino]-6-phenyl-2-piperidin-1-ylpyrimidine-4-carboxamide?
N-[(E)-(1-ethylindol-3-yl)methylideneamino]-6-phenyl-2-piperidin-1-ylpyrimidine-4-carboxamide has a molecular weight of 452.56 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(1-ethylindol-3-yl)methylideneamino]-6-phenyl-2-piperidin-1-ylpyrimidine-4-carboxamide is sourced from PubChem (CID 110527441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).