3-(hydroxymethyl)-5-imidazol-1-yl-N-[4-(2-methoxyethoxy)cyclohexylidene]-1H-indole-7-carboxamide

C22H26N4O4 — CID 156733664

IUPAC3-(hydroxymethyl)-5-imidazol-1-yl-N-[4-(2-methoxyethoxy)cyclohexylidene]-1H-indole-7-carboxamide
SMILESCOCCOC1CCC(=NC(=O)c2cc(-n3ccnc3)cc3c(CO)c[nH]c23)CC1
InChIInChI=1S/C22H26N4O4/c1-29-8-9-30-18-4-2-16(3-5-18)25-22(28)20-11-17(26-7-6-23-14-26)10-19-15(13-27)12-24-21(19)20/h6-7,10-12,14,18,24,27H,2-5,8-9,13H2,1H3/b25-16-
InChIKeySPGBDYXMBFPWEL-XYGWBWBKSA-N
MW410.47 g/mol
LogP3.03
Rot. Bonds7

About 3-(hydroxymethyl)-5-imidazol-1-yl-N-[4-(2-methoxyethoxy)cyclohexylidene]-1H-indole-7-carboxamide

3-(hydroxymethyl)-5-imidazol-1-yl-N-[4-(2-methoxyethoxy)cyclohexylidene]-1H-indole-7-carboxamide (PubChem CID 156733664) has the molecular formula C22H26N4O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is 3-(hydroxymethyl)-5-imidazol-1-yl-N-[4-(2-methoxyethoxy)cyclohexylidene]-1H-indole-7-carboxamide.

Molecular Properties

Compound Name3-(hydroxymethyl)-5-imidazol-1-yl-N-[4-(2-methoxyethoxy)cyclohexylidene]-1H-indole-7-carboxamide
PubChem CID156733664
Molecular FormulaC22H26N4O4
Molecular Weight410.47 g/mol
Exact Mass410.20
IUPAC Name3-(hydroxymethyl)-5-imidazol-1-yl-N-[4-(2-methoxyethoxy)cyclohexylidene]-1H-indole-7-carboxamide
SMILESCOCCOC1CCC(=NC(=O)c2cc(-n3ccnc3)cc3c(CO)c[nH]c23)CC1
InChIInChI=1S/C22H26N4O4/c1-29-8-9-30-18-4-2-16(3-5-18)25-22(28)20-11-17(26-7-6-23-14-26)10-19-15(13-27)12-24-21(19)20/h6-7,10-12,14,18,24,27H,2-5,8-9,13H2,1H3/b25-16-
InChIKeySPGBDYXMBFPWEL-XYGWBWBKSA-N
XLogP3.03
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-5-imidazol-1-yl-N-[4-(2-methoxyethoxy)cyclohexylidene]-1H-indole-7-carboxamide?
The IUPAC name of 3-(hydroxymethyl)-5-imidazol-1-yl-N-[4-(2-methoxyethoxy)cyclohexylidene]-1H-indole-7-carboxamide (CID 156733664) is 3-(hydroxymethyl)-5-imidazol-1-yl-N-[4-(2-methoxyethoxy)cyclohexylidene]-1H-indole-7-carboxamide.
What is the SMILES notation for 3-(hydroxymethyl)-5-imidazol-1-yl-N-[4-(2-methoxyethoxy)cyclohexylidene]-1H-indole-7-carboxamide?
The canonical SMILES for 3-(hydroxymethyl)-5-imidazol-1-yl-N-[4-(2-methoxyethoxy)cyclohexylidene]-1H-indole-7-carboxamide is COCCOC1CCC(=NC(=O)c2cc(-n3ccnc3)cc3c(CO)c[nH]c23)CC1.
What is the InChIKey of 3-(hydroxymethyl)-5-imidazol-1-yl-N-[4-(2-methoxyethoxy)cyclohexylidene]-1H-indole-7-carboxamide?
The InChIKey is SPGBDYXMBFPWEL-XYGWBWBKSA-N. The full InChI is InChI=1S/C22H26N4O4/c1-29-8-9-30-18-4-2-16(3-5-18)25-22(28)20-11-17(26-7-6-23-14-26)10-19-15(13-27)12-24-21(19)20/h6-7,10-12,14,18,24,27H,2-5,8-9,13H2,1H3/b25-16-.
What are the key properties of 3-(hydroxymethyl)-5-imidazol-1-yl-N-[4-(2-methoxyethoxy)cyclohexylidene]-1H-indole-7-carboxamide?
3-(hydroxymethyl)-5-imidazol-1-yl-N-[4-(2-methoxyethoxy)cyclohexylidene]-1H-indole-7-carboxamide has a molecular weight of 410.47 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-5-imidazol-1-yl-N-[4-(2-methoxyethoxy)cyclohexylidene]-1H-indole-7-carboxamide is sourced from PubChem (CID 156733664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).