3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-6-pyrrol-1-yl-1H-indol-2-ol

C31H30N4O — CID 135929170

IUPAC3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-6-pyrrol-1-yl-1H-indol-2-ol
SMILESOc1[nH]c2cc(-n3cccc3)ccc2c1/C(=N/c1ccc(CN2CCCCC2)cc1)c1ccccc1
InChIInChI=1S/C31H30N4O/c36-31-29(27-16-15-26(21-28(27)33-31)35-19-7-8-20-35)30(24-9-3-1-4-10-24)32-25-13-11-23(12-14-25)22-34-17-5-2-6-18-34/h1,3-4,7-16,19-21,33,36H,2,5-6,17-18,22H2/b32-30+
InChIKeyKBHUHUSYJKQJLF-NHQGMKOOSA-N
MW474.61 g/mol
LogP6.82
Rot. Bonds6

About 3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-6-pyrrol-1-yl-1H-indol-2-ol

3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-6-pyrrol-1-yl-1H-indol-2-ol (PubChem CID 135929170) has the molecular formula C31H30N4O and a molecular weight of 474.61 g/mol. Its IUPAC name is 3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-6-pyrrol-1-yl-1H-indol-2-ol.

Molecular Properties

Compound Name3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-6-pyrrol-1-yl-1H-indol-2-ol
PubChem CID135929170
Molecular FormulaC31H30N4O
Molecular Weight474.61 g/mol
Exact Mass474.24
IUPAC Name3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-6-pyrrol-1-yl-1H-indol-2-ol
SMILESOc1[nH]c2cc(-n3cccc3)ccc2c1/C(=N/c1ccc(CN2CCCCC2)cc1)c1ccccc1
InChIInChI=1S/C31H30N4O/c36-31-29(27-16-15-26(21-28(27)33-31)35-19-7-8-20-35)30(24-9-3-1-4-10-24)32-25-13-11-23(12-14-25)22-34-17-5-2-6-18-34/h1,3-4,7-16,19-21,33,36H,2,5-6,17-18,22H2/b32-30+
InChIKeyKBHUHUSYJKQJLF-NHQGMKOOSA-N
XLogP6.82
TPSA56.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.61
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-6-pyrrol-1-yl-1H-indol-2-ol?
The IUPAC name of 3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-6-pyrrol-1-yl-1H-indol-2-ol (CID 135929170) is 3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-6-pyrrol-1-yl-1H-indol-2-ol.
What is the SMILES notation for 3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-6-pyrrol-1-yl-1H-indol-2-ol?
The canonical SMILES for 3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-6-pyrrol-1-yl-1H-indol-2-ol is Oc1[nH]c2cc(-n3cccc3)ccc2c1/C(=N/c1ccc(CN2CCCCC2)cc1)c1ccccc1.
What is the InChIKey of 3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-6-pyrrol-1-yl-1H-indol-2-ol?
The InChIKey is KBHUHUSYJKQJLF-NHQGMKOOSA-N. The full InChI is InChI=1S/C31H30N4O/c36-31-29(27-16-15-26(21-28(27)33-31)35-19-7-8-20-35)30(24-9-3-1-4-10-24)32-25-13-11-23(12-14-25)22-34-17-5-2-6-18-34/h1,3-4,7-16,19-21,33,36H,2,5-6,17-18,22H2/b32-30+.
What are the key properties of 3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-6-pyrrol-1-yl-1H-indol-2-ol?
3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-6-pyrrol-1-yl-1H-indol-2-ol has a molecular weight of 474.61 g/mol, XLogP of 6.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-6-pyrrol-1-yl-1H-indol-2-ol is sourced from PubChem (CID 135929170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).