2-hydroxy-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indole-6-carbonitrile

C28H26N4O — CID 135914543

IUPAC2-hydroxy-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indole-6-carbonitrile
SMILESN#Cc1ccc2c(/C(=N/c3ccc(CN4CCCCC4)cc3)c3ccccc3)c(O)[nH]c2c1
InChIInChI=1S/C28H26N4O/c29-18-21-11-14-24-25(17-21)31-28(33)26(24)27(22-7-3-1-4-8-22)30-23-12-9-20(10-13-23)19-32-15-5-2-6-16-32/h1,3-4,7-14,17,31,33H,2,5-6,15-16,19H2/b30-27+
InChIKeyBOJQJJCMBTYWHR-KDJFERLWSA-N
MW434.54 g/mol
LogP5.90
Rot. Bonds5

About 2-hydroxy-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indole-6-carbonitrile

2-hydroxy-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indole-6-carbonitrile (PubChem CID 135914543) has the molecular formula C28H26N4O and a molecular weight of 434.54 g/mol. Its IUPAC name is 2-hydroxy-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indole-6-carbonitrile.

Molecular Properties

Compound Name2-hydroxy-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indole-6-carbonitrile
PubChem CID135914543
Molecular FormulaC28H26N4O
Molecular Weight434.54 g/mol
Exact Mass434.21
IUPAC Name2-hydroxy-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indole-6-carbonitrile
SMILESN#Cc1ccc2c(/C(=N/c3ccc(CN4CCCCC4)cc3)c3ccccc3)c(O)[nH]c2c1
InChIInChI=1S/C28H26N4O/c29-18-21-11-14-24-25(17-21)31-28(33)26(24)27(22-7-3-1-4-8-22)30-23-12-9-20(10-13-23)19-32-15-5-2-6-16-32/h1,3-4,7-14,17,31,33H,2,5-6,15-16,19H2/b30-27+
InChIKeyBOJQJJCMBTYWHR-KDJFERLWSA-N
XLogP5.90
TPSA75.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.54
LogP ≤ 55.90
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 2-hydroxy-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indole-6-carbonitrile?
The IUPAC name of 2-hydroxy-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indole-6-carbonitrile (CID 135914543) is 2-hydroxy-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indole-6-carbonitrile.
What is the SMILES notation for 2-hydroxy-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indole-6-carbonitrile?
The canonical SMILES for 2-hydroxy-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indole-6-carbonitrile is N#Cc1ccc2c(/C(=N/c3ccc(CN4CCCCC4)cc3)c3ccccc3)c(O)[nH]c2c1.
What is the InChIKey of 2-hydroxy-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indole-6-carbonitrile?
The InChIKey is BOJQJJCMBTYWHR-KDJFERLWSA-N. The full InChI is InChI=1S/C28H26N4O/c29-18-21-11-14-24-25(17-21)31-28(33)26(24)27(22-7-3-1-4-8-22)30-23-12-9-20(10-13-23)19-32-15-5-2-6-16-32/h1,3-4,7-14,17,31,33H,2,5-6,15-16,19H2/b30-27+.
What are the key properties of 2-hydroxy-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indole-6-carbonitrile?
2-hydroxy-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indole-6-carbonitrile has a molecular weight of 434.54 g/mol, XLogP of 5.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indole-6-carbonitrile is sourced from PubChem (CID 135914543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).