1-[(2R)-4-[6-(hexanoylamino)indol-1-yl]-1-hydroxybutan-2-yl]imidazole-4-carboxamide

C22H29N5O3 — CID 11774256

IUPAC1-[(2R)-4-[6-(hexanoylamino)indol-1-yl]-1-hydroxybutan-2-yl]imidazole-4-carboxamide
SMILESCCCCCC(=O)Nc1ccc2ccn(CCC(CO)n3cnc(C(N)=O)c3)c2c1
InChIInChI=1S/C22H29N5O3/c1-2-3-4-5-21(29)25-17-7-6-16-8-10-26(20(16)12-17)11-9-18(14-28)27-13-19(22(23)30)24-15-27/h6-8,10,12-13,15,18,28H,2-5,9,11,14H2,1H3,(H2,23,30)(H,25,29)
InChIKeyALFVRKGMPDJDMX-UHFFFAOYSA-N
MW411.51 g/mol
LogP3.08
Rot. Bonds11

About 1-[(2R)-4-[6-(hexanoylamino)indol-1-yl]-1-hydroxybutan-2-yl]imidazole-4-carboxamide

1-[(2R)-4-[6-(hexanoylamino)indol-1-yl]-1-hydroxybutan-2-yl]imidazole-4-carboxamide (PubChem CID 11774256) has the molecular formula C22H29N5O3 and a molecular weight of 411.51 g/mol. Its IUPAC name is 1-[(2R)-4-[6-(hexanoylamino)indol-1-yl]-1-hydroxybutan-2-yl]imidazole-4-carboxamide.

Molecular Properties

Compound Name1-[(2R)-4-[6-(hexanoylamino)indol-1-yl]-1-hydroxybutan-2-yl]imidazole-4-carboxamide
PubChem CID11774256
Molecular FormulaC22H29N5O3
Molecular Weight411.51 g/mol
Exact Mass411.23
IUPAC Name1-[(2R)-4-[6-(hexanoylamino)indol-1-yl]-1-hydroxybutan-2-yl]imidazole-4-carboxamide
SMILESCCCCCC(=O)Nc1ccc2ccn(CCC(CO)n3cnc(C(N)=O)c3)c2c1
InChIInChI=1S/C22H29N5O3/c1-2-3-4-5-21(29)25-17-7-6-16-8-10-26(20(16)12-17)11-9-18(14-28)27-13-19(22(23)30)24-15-27/h6-8,10,12-13,15,18,28H,2-5,9,11,14H2,1H3,(H2,23,30)(H,25,29)
InChIKeyALFVRKGMPDJDMX-UHFFFAOYSA-N
XLogP3.08
TPSA115.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[6-(hexanoylamino)indol-1-yl]-1-hydroxybutan-2-yl]imidazole-4-carboxamide?
The IUPAC name of 1-[(2R)-4-[6-(hexanoylamino)indol-1-yl]-1-hydroxybutan-2-yl]imidazole-4-carboxamide (CID 11774256) is 1-[(2R)-4-[6-(hexanoylamino)indol-1-yl]-1-hydroxybutan-2-yl]imidazole-4-carboxamide.
What is the SMILES notation for 1-[(2R)-4-[6-(hexanoylamino)indol-1-yl]-1-hydroxybutan-2-yl]imidazole-4-carboxamide?
The canonical SMILES for 1-[(2R)-4-[6-(hexanoylamino)indol-1-yl]-1-hydroxybutan-2-yl]imidazole-4-carboxamide is CCCCCC(=O)Nc1ccc2ccn(CCC(CO)n3cnc(C(N)=O)c3)c2c1.
What is the InChIKey of 1-[(2R)-4-[6-(hexanoylamino)indol-1-yl]-1-hydroxybutan-2-yl]imidazole-4-carboxamide?
The InChIKey is ALFVRKGMPDJDMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3/c1-2-3-4-5-21(29)25-17-7-6-16-8-10-26(20(16)12-17)11-9-18(14-28)27-13-19(22(23)30)24-15-27/h6-8,10,12-13,15,18,28H,2-5,9,11,14H2,1H3,(H2,23,30)(H,25,29).
What are the key properties of 1-[(2R)-4-[6-(hexanoylamino)indol-1-yl]-1-hydroxybutan-2-yl]imidazole-4-carboxamide?
1-[(2R)-4-[6-(hexanoylamino)indol-1-yl]-1-hydroxybutan-2-yl]imidazole-4-carboxamide has a molecular weight of 411.51 g/mol, XLogP of 3.08, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-[6-(hexanoylamino)indol-1-yl]-1-hydroxybutan-2-yl]imidazole-4-carboxamide is sourced from PubChem (CID 11774256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).