(3E)-1-[1-(1H-indol-3-yl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one

C27H28N4O2 — CID 11683639

IUPAC(3E)-1-[1-(1H-indol-3-yl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
SMILESCOc1cc(/C=C2\CCCN(C(C)c3c[nH]c4ccccc34)C2=O)ccc1-n1cnc(C)c1
InChIInChI=1S/C27H28N4O2/c1-18-16-30(17-29-18)25-11-10-20(14-26(25)33-3)13-21-7-6-12-31(27(21)32)19(2)23-15-28-24-9-5-4-8-22(23)24/h4-5,8-11,13-17,19,28H,6-7,12H2,1-3H3/b21-13+
InChIKeyRICGNPMCUHXZGL-FYJGNVAPSA-N
MW440.55 g/mol
LogP5.44
Rot. Bonds5

About (3E)-1-[1-(1H-indol-3-yl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one

(3E)-1-[1-(1H-indol-3-yl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one (PubChem CID 11683639) has the molecular formula C27H28N4O2 and a molecular weight of 440.55 g/mol. Its IUPAC name is (3E)-1-[1-(1H-indol-3-yl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one.

Molecular Properties

Compound Name(3E)-1-[1-(1H-indol-3-yl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
PubChem CID11683639
Molecular FormulaC27H28N4O2
Molecular Weight440.55 g/mol
Exact Mass440.22
IUPAC Name(3E)-1-[1-(1H-indol-3-yl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
SMILESCOc1cc(/C=C2\CCCN(C(C)c3c[nH]c4ccccc34)C2=O)ccc1-n1cnc(C)c1
InChIInChI=1S/C27H28N4O2/c1-18-16-30(17-29-18)25-11-10-20(14-26(25)33-3)13-21-7-6-12-31(27(21)32)19(2)23-15-28-24-9-5-4-8-22(23)24/h4-5,8-11,13-17,19,28H,6-7,12H2,1-3H3/b21-13+
InChIKeyRICGNPMCUHXZGL-FYJGNVAPSA-N
XLogP5.44
TPSA63.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.55
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-1-[1-(1H-indol-3-yl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one?
The IUPAC name of (3E)-1-[1-(1H-indol-3-yl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one (CID 11683639) is (3E)-1-[1-(1H-indol-3-yl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one.
What is the SMILES notation for (3E)-1-[1-(1H-indol-3-yl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one?
The canonical SMILES for (3E)-1-[1-(1H-indol-3-yl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one is COc1cc(/C=C2\CCCN(C(C)c3c[nH]c4ccccc34)C2=O)ccc1-n1cnc(C)c1.
What is the InChIKey of (3E)-1-[1-(1H-indol-3-yl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one?
The InChIKey is RICGNPMCUHXZGL-FYJGNVAPSA-N. The full InChI is InChI=1S/C27H28N4O2/c1-18-16-30(17-29-18)25-11-10-20(14-26(25)33-3)13-21-7-6-12-31(27(21)32)19(2)23-15-28-24-9-5-4-8-22(23)24/h4-5,8-11,13-17,19,28H,6-7,12H2,1-3H3/b21-13+.
What are the key properties of (3E)-1-[1-(1H-indol-3-yl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one?
(3E)-1-[1-(1H-indol-3-yl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one has a molecular weight of 440.55 g/mol, XLogP of 5.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-[1-(1H-indol-3-yl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one is sourced from PubChem (CID 11683639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).