N-(1-butyl-2-hydroxy-5-methylindol-3-yl)iminocyclohexanecarboxamide

C20H27N3O2 — CID 4501941

IUPACN-(1-butyl-2-hydroxy-5-methylindol-3-yl)iminocyclohexanecarboxamide
SMILESCCCCn1c(O)c(/N=N/C(=O)C2CCCCC2)c2cc(C)ccc21
InChIInChI=1S/C20H27N3O2/c1-3-4-12-23-17-11-10-14(2)13-16(17)18(20(23)25)21-22-19(24)15-8-6-5-7-9-15/h10-11,13,15,25H,3-9,12H2,1-2H3/b22-21+
InChIKeyBEGAAUPGYQPPNL-QURGRASLSA-N
MW341.46 g/mol
LogP5.65
Rot. Bonds5

About N-(1-butyl-2-hydroxy-5-methylindol-3-yl)iminocyclohexanecarboxamide

N-(1-butyl-2-hydroxy-5-methylindol-3-yl)iminocyclohexanecarboxamide (PubChem CID 4501941) has the molecular formula C20H27N3O2 and a molecular weight of 341.46 g/mol. Its IUPAC name is N-(1-butyl-2-hydroxy-5-methylindol-3-yl)iminocyclohexanecarboxamide.

Molecular Properties

Compound NameN-(1-butyl-2-hydroxy-5-methylindol-3-yl)iminocyclohexanecarboxamide
PubChem CID4501941
Molecular FormulaC20H27N3O2
Molecular Weight341.46 g/mol
Exact Mass341.21
IUPAC NameN-(1-butyl-2-hydroxy-5-methylindol-3-yl)iminocyclohexanecarboxamide
SMILESCCCCn1c(O)c(/N=N/C(=O)C2CCCCC2)c2cc(C)ccc21
InChIInChI=1S/C20H27N3O2/c1-3-4-12-23-17-11-10-14(2)13-16(17)18(20(23)25)21-22-19(24)15-8-6-5-7-9-15/h10-11,13,15,25H,3-9,12H2,1-2H3/b22-21+
InChIKeyBEGAAUPGYQPPNL-QURGRASLSA-N
XLogP5.65
TPSA66.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.46
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-butyl-2-hydroxy-5-methylindol-3-yl)iminocyclohexanecarboxamide?
The IUPAC name of N-(1-butyl-2-hydroxy-5-methylindol-3-yl)iminocyclohexanecarboxamide (CID 4501941) is N-(1-butyl-2-hydroxy-5-methylindol-3-yl)iminocyclohexanecarboxamide.
What is the SMILES notation for N-(1-butyl-2-hydroxy-5-methylindol-3-yl)iminocyclohexanecarboxamide?
The canonical SMILES for N-(1-butyl-2-hydroxy-5-methylindol-3-yl)iminocyclohexanecarboxamide is CCCCn1c(O)c(/N=N/C(=O)C2CCCCC2)c2cc(C)ccc21.
What is the InChIKey of N-(1-butyl-2-hydroxy-5-methylindol-3-yl)iminocyclohexanecarboxamide?
The InChIKey is BEGAAUPGYQPPNL-QURGRASLSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-3-4-12-23-17-11-10-14(2)13-16(17)18(20(23)25)21-22-19(24)15-8-6-5-7-9-15/h10-11,13,15,25H,3-9,12H2,1-2H3/b22-21+.
What are the key properties of N-(1-butyl-2-hydroxy-5-methylindol-3-yl)iminocyclohexanecarboxamide?
N-(1-butyl-2-hydroxy-5-methylindol-3-yl)iminocyclohexanecarboxamide has a molecular weight of 341.46 g/mol, XLogP of 5.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-butyl-2-hydroxy-5-methylindol-3-yl)iminocyclohexanecarboxamide is sourced from PubChem (CID 4501941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).