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

C30H49N3O2 — CID 14625842

IUPACN,N-dibutyl-1-hexyl-5-hydroxy-2-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxamide
SMILESCCCCCCn1c(C)c(C(=O)N(CCCC)CCCC)c2c(CN3CCCCC3)c(O)ccc21
InChIInChI=1S/C30H49N3O2/c1-5-8-11-15-22-33-24(4)28(30(35)32(20-9-6-2)21-10-7-3)29-25(27(34)17-16-26(29)33)23-31-18-13-12-14-19-31/h16-17,34H,5-15,18-23H2,1-4H3
InChIKeyHDXWQMFDJVZDLV-UHFFFAOYSA-N
MW483.74 g/mol
LogP7.26
Rot. Bonds14

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

N,N-dibutyl-1-hexyl-5-hydroxy-2-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxamide (PubChem CID 14625842) has the molecular formula C30H49N3O2 and a molecular weight of 483.74 g/mol. Its IUPAC name is N,N-dibutyl-1-hexyl-5-hydroxy-2-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxamide.

Molecular Properties

Compound NameN,N-dibutyl-1-hexyl-5-hydroxy-2-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxamide
PubChem CID14625842
Molecular FormulaC30H49N3O2
Molecular Weight483.74 g/mol
Exact Mass483.38
IUPAC NameN,N-dibutyl-1-hexyl-5-hydroxy-2-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxamide
SMILESCCCCCCn1c(C)c(C(=O)N(CCCC)CCCC)c2c(CN3CCCCC3)c(O)ccc21
InChIInChI=1S/C30H49N3O2/c1-5-8-11-15-22-33-24(4)28(30(35)32(20-9-6-2)21-10-7-3)29-25(27(34)17-16-26(29)33)23-31-18-13-12-14-19-31/h16-17,34H,5-15,18-23H2,1-4H3
InChIKeyHDXWQMFDJVZDLV-UHFFFAOYSA-N
XLogP7.26
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.74
LogP ≤ 57.26
H-Bond Donors ≤ 51
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 N,N-dibutyl-1-hexyl-5-hydroxy-2-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxamide?
The IUPAC name of N,N-dibutyl-1-hexyl-5-hydroxy-2-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxamide (CID 14625842) is N,N-dibutyl-1-hexyl-5-hydroxy-2-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxamide.
What is the SMILES notation for N,N-dibutyl-1-hexyl-5-hydroxy-2-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxamide?
The canonical SMILES for N,N-dibutyl-1-hexyl-5-hydroxy-2-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxamide is CCCCCCn1c(C)c(C(=O)N(CCCC)CCCC)c2c(CN3CCCCC3)c(O)ccc21.
What is the InChIKey of N,N-dibutyl-1-hexyl-5-hydroxy-2-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxamide?
The InChIKey is HDXWQMFDJVZDLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H49N3O2/c1-5-8-11-15-22-33-24(4)28(30(35)32(20-9-6-2)21-10-7-3)29-25(27(34)17-16-26(29)33)23-31-18-13-12-14-19-31/h16-17,34H,5-15,18-23H2,1-4H3.
What are the key properties of N,N-dibutyl-1-hexyl-5-hydroxy-2-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxamide?
N,N-dibutyl-1-hexyl-5-hydroxy-2-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxamide has a molecular weight of 483.74 g/mol, XLogP of 7.26, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-1-hexyl-5-hydroxy-2-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxamide is sourced from PubChem (CID 14625842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).