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

C27H28N4O — CID 135444717

IUPAC6-amino-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indol-2-ol
SMILESNc1ccc2c(/C(=N/c3ccc(CN4CCCCC4)cc3)c3ccccc3)c(O)[nH]c2c1
InChIInChI=1S/C27H28N4O/c28-21-11-14-23-24(17-21)30-27(32)25(23)26(20-7-3-1-4-8-20)29-22-12-9-19(10-13-22)18-31-15-5-2-6-16-31/h1,3-4,7-14,17,30,32H,2,5-6,15-16,18,28H2/b29-26+
InChIKeyDZXGPNIPADQITJ-PBBVDAKRSA-N
MW424.55 g/mol
LogP5.61
Rot. Bonds5

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

6-amino-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indol-2-ol (PubChem CID 135444717) has the molecular formula C27H28N4O and a molecular weight of 424.55 g/mol. Its IUPAC name is 6-amino-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indol-2-ol.

Molecular Properties

Compound Name6-amino-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indol-2-ol
PubChem CID135444717
Molecular FormulaC27H28N4O
Molecular Weight424.55 g/mol
Exact Mass424.23
IUPAC Name6-amino-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indol-2-ol
SMILESNc1ccc2c(/C(=N/c3ccc(CN4CCCCC4)cc3)c3ccccc3)c(O)[nH]c2c1
InChIInChI=1S/C27H28N4O/c28-21-11-14-23-24(17-21)30-27(32)25(23)26(20-7-3-1-4-8-20)29-22-12-9-19(10-13-22)18-31-15-5-2-6-16-31/h1,3-4,7-14,17,30,32H,2,5-6,15-16,18,28H2/b29-26+
InChIKeyDZXGPNIPADQITJ-PBBVDAKRSA-N
XLogP5.61
TPSA77.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.55
LogP ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indol-2-ol?
The IUPAC name of 6-amino-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indol-2-ol (CID 135444717) is 6-amino-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indol-2-ol.
What is the SMILES notation for 6-amino-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indol-2-ol?
The canonical SMILES for 6-amino-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indol-2-ol is Nc1ccc2c(/C(=N/c3ccc(CN4CCCCC4)cc3)c3ccccc3)c(O)[nH]c2c1.
What is the InChIKey of 6-amino-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indol-2-ol?
The InChIKey is DZXGPNIPADQITJ-PBBVDAKRSA-N. The full InChI is InChI=1S/C27H28N4O/c28-21-11-14-23-24(17-21)30-27(32)25(23)26(20-7-3-1-4-8-20)29-22-12-9-19(10-13-22)18-31-15-5-2-6-16-31/h1,3-4,7-14,17,30,32H,2,5-6,15-16,18,28H2/b29-26+.
What are the key properties of 6-amino-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indol-2-ol?
6-amino-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indol-2-ol has a molecular weight of 424.55 g/mol, XLogP of 5.61, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indol-2-ol is sourced from PubChem (CID 135444717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).