but-2-yne;4-ethyl-3-methyl-5-[3-methyl-2-[(2-methyl-4-oxopent-2-en-3-yl)amino]but-2-enyl]-1H-pyrrole-2-carbaldehyde

C23H34N2O2 — CID 143479872

IUPACbut-2-yne;4-ethyl-3-methyl-5-[3-methyl-2-[(2-methyl-4-oxopent-2-en-3-yl)amino]but-2-enyl]-1H-pyrrole-2-carbaldehyde
SMILESCC#CC.CCc1c(CC(NC(C(C)=O)=C(C)C)=C(C)C)[nH]c(C=O)c1C
InChIInChI=1S/C19H28N2O2.C4H6/c1-8-15-13(6)18(10-22)20-17(15)9-16(11(2)3)21-19(12(4)5)14(7)23;1-3-4-2/h10,20-21H,8-9H2,1-7H3;1-2H3
InChIKeyQRXZAGTWNOMRFG-UHFFFAOYSA-N
MW370.54 g/mol
LogP5.04
Rot. Bonds7

About but-2-yne;4-ethyl-3-methyl-5-[3-methyl-2-[(2-methyl-4-oxopent-2-en-3-yl)amino]but-2-enyl]-1H-pyrrole-2-carbaldehyde

but-2-yne;4-ethyl-3-methyl-5-[3-methyl-2-[(2-methyl-4-oxopent-2-en-3-yl)amino]but-2-enyl]-1H-pyrrole-2-carbaldehyde (PubChem CID 143479872) has the molecular formula C23H34N2O2 and a molecular weight of 370.54 g/mol. Its IUPAC name is but-2-yne;4-ethyl-3-methyl-5-[3-methyl-2-[(2-methyl-4-oxopent-2-en-3-yl)amino]but-2-enyl]-1H-pyrrole-2-carbaldehyde.

Molecular Properties

Compound Namebut-2-yne;4-ethyl-3-methyl-5-[3-methyl-2-[(2-methyl-4-oxopent-2-en-3-yl)amino]but-2-enyl]-1H-pyrrole-2-carbaldehyde
PubChem CID143479872
Molecular FormulaC23H34N2O2
Molecular Weight370.54 g/mol
Exact Mass370.26
IUPAC Namebut-2-yne;4-ethyl-3-methyl-5-[3-methyl-2-[(2-methyl-4-oxopent-2-en-3-yl)amino]but-2-enyl]-1H-pyrrole-2-carbaldehyde
SMILESCC#CC.CCc1c(CC(NC(C(C)=O)=C(C)C)=C(C)C)[nH]c(C=O)c1C
InChIInChI=1S/C19H28N2O2.C4H6/c1-8-15-13(6)18(10-22)20-17(15)9-16(11(2)3)21-19(12(4)5)14(7)23;1-3-4-2/h10,20-21H,8-9H2,1-7H3;1-2H3
InChIKeyQRXZAGTWNOMRFG-UHFFFAOYSA-N
XLogP5.04
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.54
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze but-2-yne;4-ethyl-3-methyl-5-[3-methyl-2-[(2-methyl-4-oxopent-2-en-3-yl)amino]but-2-enyl]-1H-pyrrole-2-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of but-2-yne;4-ethyl-3-methyl-5-[3-methyl-2-[(2-methyl-4-oxopent-2-en-3-yl)amino]but-2-enyl]-1H-pyrrole-2-carbaldehyde?
The IUPAC name of but-2-yne;4-ethyl-3-methyl-5-[3-methyl-2-[(2-methyl-4-oxopent-2-en-3-yl)amino]but-2-enyl]-1H-pyrrole-2-carbaldehyde (CID 143479872) is but-2-yne;4-ethyl-3-methyl-5-[3-methyl-2-[(2-methyl-4-oxopent-2-en-3-yl)amino]but-2-enyl]-1H-pyrrole-2-carbaldehyde.
What is the SMILES notation for but-2-yne;4-ethyl-3-methyl-5-[3-methyl-2-[(2-methyl-4-oxopent-2-en-3-yl)amino]but-2-enyl]-1H-pyrrole-2-carbaldehyde?
The canonical SMILES for but-2-yne;4-ethyl-3-methyl-5-[3-methyl-2-[(2-methyl-4-oxopent-2-en-3-yl)amino]but-2-enyl]-1H-pyrrole-2-carbaldehyde is CC#CC.CCc1c(CC(NC(C(C)=O)=C(C)C)=C(C)C)[nH]c(C=O)c1C.
What is the InChIKey of but-2-yne;4-ethyl-3-methyl-5-[3-methyl-2-[(2-methyl-4-oxopent-2-en-3-yl)amino]but-2-enyl]-1H-pyrrole-2-carbaldehyde?
The InChIKey is QRXZAGTWNOMRFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O2.C4H6/c1-8-15-13(6)18(10-22)20-17(15)9-16(11(2)3)21-19(12(4)5)14(7)23;1-3-4-2/h10,20-21H,8-9H2,1-7H3;1-2H3.
What are the key properties of but-2-yne;4-ethyl-3-methyl-5-[3-methyl-2-[(2-methyl-4-oxopent-2-en-3-yl)amino]but-2-enyl]-1H-pyrrole-2-carbaldehyde?
but-2-yne;4-ethyl-3-methyl-5-[3-methyl-2-[(2-methyl-4-oxopent-2-en-3-yl)amino]but-2-enyl]-1H-pyrrole-2-carbaldehyde has a molecular weight of 370.54 g/mol, XLogP of 5.04, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-yne;4-ethyl-3-methyl-5-[3-methyl-2-[(2-methyl-4-oxopent-2-en-3-yl)amino]but-2-enyl]-1H-pyrrole-2-carbaldehyde is sourced from PubChem (CID 143479872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).