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

C27H27N3O — CID 135929169

IUPAC3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indol-2-ol
SMILESOc1[nH]c2ccccc2c1/C(=N/c1ccc(CN2CCCCC2)cc1)c1ccccc1
InChIInChI=1S/C27H27N3O/c31-27-25(23-11-5-6-12-24(23)29-27)26(21-9-3-1-4-10-21)28-22-15-13-20(14-16-22)19-30-17-7-2-8-18-30/h1,3-6,9-16,29,31H,2,7-8,17-19H2/b28-26+
InChIKeyHDWNCGYUWFMSOA-BYCLXTJYSA-N
MW409.53 g/mol
LogP6.03
Rot. Bonds5

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

3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indol-2-ol (PubChem CID 135929169) has the molecular formula C27H27N3O and a molecular weight of 409.53 g/mol. Its IUPAC name is 3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indol-2-ol.

Molecular Properties

Compound Name3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indol-2-ol
PubChem CID135929169
Molecular FormulaC27H27N3O
Molecular Weight409.53 g/mol
Exact Mass409.22
IUPAC Name3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indol-2-ol
SMILESOc1[nH]c2ccccc2c1/C(=N/c1ccc(CN2CCCCC2)cc1)c1ccccc1
InChIInChI=1S/C27H27N3O/c31-27-25(23-11-5-6-12-24(23)29-27)26(21-9-3-1-4-10-21)28-22-15-13-20(14-16-22)19-30-17-7-2-8-18-30/h1,3-6,9-16,29,31H,2,7-8,17-19H2/b28-26+
InChIKeyHDWNCGYUWFMSOA-BYCLXTJYSA-N
XLogP6.03
TPSA51.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.53
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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]-1H-indol-2-ol?
The IUPAC name of 3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indol-2-ol (CID 135929169) is 3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indol-2-ol.
What is the SMILES notation for 3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indol-2-ol?
The canonical SMILES for 3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indol-2-ol is Oc1[nH]c2ccccc2c1/C(=N/c1ccc(CN2CCCCC2)cc1)c1ccccc1.
What is the InChIKey of 3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indol-2-ol?
The InChIKey is HDWNCGYUWFMSOA-BYCLXTJYSA-N. The full InChI is InChI=1S/C27H27N3O/c31-27-25(23-11-5-6-12-24(23)29-27)26(21-9-3-1-4-10-21)28-22-15-13-20(14-16-22)19-30-17-7-2-8-18-30/h1,3-6,9-16,29,31H,2,7-8,17-19H2/b28-26+.
What are the key properties of 3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indol-2-ol?
3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indol-2-ol has a molecular weight of 409.53 g/mol, XLogP of 6.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indol-2-ol is sourced from PubChem (CID 135929169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).