1-hexyl-5-hydroxy-2-methyl-N-phenyl-4-(piperidin-1-ylmethyl)indole-3-carboxamide

C28H37N3O2 — CID 14625881

IUPAC1-hexyl-5-hydroxy-2-methyl-N-phenyl-4-(piperidin-1-ylmethyl)indole-3-carboxamide
SMILESCCCCCCn1c(C)c(C(=O)Nc2ccccc2)c2c(CN3CCCCC3)c(O)ccc21
InChIInChI=1S/C28H37N3O2/c1-3-4-5-12-19-31-21(2)26(28(33)29-22-13-8-6-9-14-22)27-23(25(32)16-15-24(27)31)20-30-17-10-7-11-18-30/h6,8-9,13-16,32H,3-5,7,10-12,17-20H2,1-2H3,(H,29,33)
InChIKeyKWJZHSXUZWXHLQ-UHFFFAOYSA-N
MW447.62 g/mol
LogP6.47
Rot. Bonds9

About 1-hexyl-5-hydroxy-2-methyl-N-phenyl-4-(piperidin-1-ylmethyl)indole-3-carboxamide

1-hexyl-5-hydroxy-2-methyl-N-phenyl-4-(piperidin-1-ylmethyl)indole-3-carboxamide (PubChem CID 14625881) has the molecular formula C28H37N3O2 and a molecular weight of 447.62 g/mol. Its IUPAC name is 1-hexyl-5-hydroxy-2-methyl-N-phenyl-4-(piperidin-1-ylmethyl)indole-3-carboxamide.

Molecular Properties

Compound Name1-hexyl-5-hydroxy-2-methyl-N-phenyl-4-(piperidin-1-ylmethyl)indole-3-carboxamide
PubChem CID14625881
Molecular FormulaC28H37N3O2
Molecular Weight447.62 g/mol
Exact Mass447.29
IUPAC Name1-hexyl-5-hydroxy-2-methyl-N-phenyl-4-(piperidin-1-ylmethyl)indole-3-carboxamide
SMILESCCCCCCn1c(C)c(C(=O)Nc2ccccc2)c2c(CN3CCCCC3)c(O)ccc21
InChIInChI=1S/C28H37N3O2/c1-3-4-5-12-19-31-21(2)26(28(33)29-22-13-8-6-9-14-22)27-23(25(32)16-15-24(27)31)20-30-17-10-7-11-18-30/h6,8-9,13-16,32H,3-5,7,10-12,17-20H2,1-2H3,(H,29,33)
InChIKeyKWJZHSXUZWXHLQ-UHFFFAOYSA-N
XLogP6.47
TPSA57.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.62
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hexyl-5-hydroxy-2-methyl-N-phenyl-4-(piperidin-1-ylmethyl)indole-3-carboxamide?
The IUPAC name of 1-hexyl-5-hydroxy-2-methyl-N-phenyl-4-(piperidin-1-ylmethyl)indole-3-carboxamide (CID 14625881) is 1-hexyl-5-hydroxy-2-methyl-N-phenyl-4-(piperidin-1-ylmethyl)indole-3-carboxamide.
What is the SMILES notation for 1-hexyl-5-hydroxy-2-methyl-N-phenyl-4-(piperidin-1-ylmethyl)indole-3-carboxamide?
The canonical SMILES for 1-hexyl-5-hydroxy-2-methyl-N-phenyl-4-(piperidin-1-ylmethyl)indole-3-carboxamide is CCCCCCn1c(C)c(C(=O)Nc2ccccc2)c2c(CN3CCCCC3)c(O)ccc21.
What is the InChIKey of 1-hexyl-5-hydroxy-2-methyl-N-phenyl-4-(piperidin-1-ylmethyl)indole-3-carboxamide?
The InChIKey is KWJZHSXUZWXHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O2/c1-3-4-5-12-19-31-21(2)26(28(33)29-22-13-8-6-9-14-22)27-23(25(32)16-15-24(27)31)20-30-17-10-7-11-18-30/h6,8-9,13-16,32H,3-5,7,10-12,17-20H2,1-2H3,(H,29,33).
What are the key properties of 1-hexyl-5-hydroxy-2-methyl-N-phenyl-4-(piperidin-1-ylmethyl)indole-3-carboxamide?
1-hexyl-5-hydroxy-2-methyl-N-phenyl-4-(piperidin-1-ylmethyl)indole-3-carboxamide has a molecular weight of 447.62 g/mol, XLogP of 6.47, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-5-hydroxy-2-methyl-N-phenyl-4-(piperidin-1-ylmethyl)indole-3-carboxamide is sourced from PubChem (CID 14625881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).