1-[5-amino-2-hydroxy-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]indol-1-yl]ethanone

C29H30N4O2 — CID 135696733

IUPAC1-[5-amino-2-hydroxy-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]indol-1-yl]ethanone
SMILESCC(=O)n1c(O)c(/C(=N/c2ccc(CN3CCCCC3)cc2)c2ccccc2)c2cc(N)ccc21
InChIInChI=1S/C29H30N4O2/c1-20(34)33-26-15-12-23(30)18-25(26)27(29(33)35)28(22-8-4-2-5-9-22)31-24-13-10-21(11-14-24)19-32-16-6-3-7-17-32/h2,4-5,8-15,18,35H,3,6-7,16-17,19,30H2,1H3/b31-28+
InChIKeyQYDRXVCNMCEGDK-CCFHIKDMSA-N
MW466.59 g/mol
LogP5.74
Rot. Bonds5

About 1-[5-amino-2-hydroxy-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]indol-1-yl]ethanone

1-[5-amino-2-hydroxy-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]indol-1-yl]ethanone (PubChem CID 135696733) has the molecular formula C29H30N4O2 and a molecular weight of 466.59 g/mol. Its IUPAC name is 1-[5-amino-2-hydroxy-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]indol-1-yl]ethanone.

Molecular Properties

Compound Name1-[5-amino-2-hydroxy-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]indol-1-yl]ethanone
PubChem CID135696733
Molecular FormulaC29H30N4O2
Molecular Weight466.59 g/mol
Exact Mass466.24
IUPAC Name1-[5-amino-2-hydroxy-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]indol-1-yl]ethanone
SMILESCC(=O)n1c(O)c(/C(=N/c2ccc(CN3CCCCC3)cc2)c2ccccc2)c2cc(N)ccc21
InChIInChI=1S/C29H30N4O2/c1-20(34)33-26-15-12-23(30)18-25(26)27(29(33)35)28(22-8-4-2-5-9-22)31-24-13-10-21(11-14-24)19-32-16-6-3-7-17-32/h2,4-5,8-15,18,35H,3,6-7,16-17,19,30H2,1H3/b31-28+
InChIKeyQYDRXVCNMCEGDK-CCFHIKDMSA-N
XLogP5.74
TPSA83.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.59
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-[5-amino-2-hydroxy-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]indol-1-yl]ethanone 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 1-[5-amino-2-hydroxy-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]indol-1-yl]ethanone?
The IUPAC name of 1-[5-amino-2-hydroxy-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]indol-1-yl]ethanone (CID 135696733) is 1-[5-amino-2-hydroxy-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]indol-1-yl]ethanone.
What is the SMILES notation for 1-[5-amino-2-hydroxy-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]indol-1-yl]ethanone?
The canonical SMILES for 1-[5-amino-2-hydroxy-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]indol-1-yl]ethanone is CC(=O)n1c(O)c(/C(=N/c2ccc(CN3CCCCC3)cc2)c2ccccc2)c2cc(N)ccc21.
What is the InChIKey of 1-[5-amino-2-hydroxy-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]indol-1-yl]ethanone?
The InChIKey is QYDRXVCNMCEGDK-CCFHIKDMSA-N. The full InChI is InChI=1S/C29H30N4O2/c1-20(34)33-26-15-12-23(30)18-25(26)27(29(33)35)28(22-8-4-2-5-9-22)31-24-13-10-21(11-14-24)19-32-16-6-3-7-17-32/h2,4-5,8-15,18,35H,3,6-7,16-17,19,30H2,1H3/b31-28+.
What are the key properties of 1-[5-amino-2-hydroxy-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]indol-1-yl]ethanone?
1-[5-amino-2-hydroxy-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]indol-1-yl]ethanone has a molecular weight of 466.59 g/mol, XLogP of 5.74, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-amino-2-hydroxy-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]indol-1-yl]ethanone is sourced from PubChem (CID 135696733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).