4-(1H-benzimidazol-2-yl)-5-imino-1-(3-propan-2-yloxypropyl)-2H-pyrrol-3-ol

C17H22N4O2 — CID 135649218

IUPAC4-(1H-benzimidazol-2-yl)-5-imino-1-(3-propan-2-yloxypropyl)-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc3ccccc3[nH]2)=C(O)CN1CCCOC(C)C
InChIInChI=1S/C17H22N4O2/c1-11(2)23-9-5-8-21-10-14(22)15(16(21)18)17-19-12-6-3-4-7-13(12)20-17/h3-4,6-7,11,18,22H,5,8-10H2,1-2H3,(H,19,20)/b18-16-
InChIKeyKORSWWHOUXRWSK-VLGSPTGOSA-N
MW314.39 g/mol
LogP2.94
Rot. Bonds6

About 4-(1H-benzimidazol-2-yl)-5-imino-1-(3-propan-2-yloxypropyl)-2H-pyrrol-3-ol

4-(1H-benzimidazol-2-yl)-5-imino-1-(3-propan-2-yloxypropyl)-2H-pyrrol-3-ol (PubChem CID 135649218) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 4-(1H-benzimidazol-2-yl)-5-imino-1-(3-propan-2-yloxypropyl)-2H-pyrrol-3-ol.

Molecular Properties

Compound Name4-(1H-benzimidazol-2-yl)-5-imino-1-(3-propan-2-yloxypropyl)-2H-pyrrol-3-ol
PubChem CID135649218
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name4-(1H-benzimidazol-2-yl)-5-imino-1-(3-propan-2-yloxypropyl)-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc3ccccc3[nH]2)=C(O)CN1CCCOC(C)C
InChIInChI=1S/C17H22N4O2/c1-11(2)23-9-5-8-21-10-14(22)15(16(21)18)17-19-12-6-3-4-7-13(12)20-17/h3-4,6-7,11,18,22H,5,8-10H2,1-2H3,(H,19,20)/b18-16-
InChIKeyKORSWWHOUXRWSK-VLGSPTGOSA-N
XLogP2.94
TPSA85.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(1H-benzimidazol-2-yl)-5-imino-1-(2-phenylethyl)-2H-pyrrol-3-ol
CID 135491329
4-(1,3-benzothiazol-2-yl)-5-imino-1-(3-propan-2-yloxypropyl)-2H-pyrrol-3-ol
CID 136724883
4-(1H-benzimidazol-2-yl)-1-[(2R)-butan-2-yl]-5-imino-2H-pyrrol-3-ol
CID 135777981
4-(1H-benzimidazol-2-yl)-5-imino-1-[2-(1H-indol-3-yl)ethyl]-2H-pyrrol-3-ol
CID 135587955
4-(1H-benzimidazol-2-yl)-5-imino-1-(4-propan-2-yloxyphenyl)-2H-pyrrol-3-ol
CID 135584870
4-(1H-benzimidazol-2-yl)-1-[(2S)-heptan-2-yl]-5-imino-2H-pyrrol-3-ol
CID 136847222
4-(1H-benzimidazol-2-yl)-5-imino-1-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2H-pyrrol-3-ol
CID 136724087
4-(1,5-dimethylbenzimidazol-2-yl)-5-imino-1-(3-propan-2-yloxypropyl)-2H-pyrrol-3-ol
CID 136724172
5-imino-1-(3-methoxypropyl)-4-(6-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol
CID 136724682
4-(1H-benzimidazol-2-yl)-5-imino-1-(4-propoxyphenyl)-2H-pyrrol-3-ol
CID 136724105
4-(1H-benzimidazol-2-yl)-5-imino-1-(1H-pyrazol-4-yl)-2H-pyrrol-3-ol
CID 136608725
4-(1H-benzimidazol-2-yl)-1-(3,5-dichlorophenyl)-5-imino-2H-pyrrol-3-ol
CID 135398824

Frequently Asked Questions

What is the IUPAC name of 4-(1H-benzimidazol-2-yl)-5-imino-1-(3-propan-2-yloxypropyl)-2H-pyrrol-3-ol?
The IUPAC name of 4-(1H-benzimidazol-2-yl)-5-imino-1-(3-propan-2-yloxypropyl)-2H-pyrrol-3-ol (CID 135649218) is 4-(1H-benzimidazol-2-yl)-5-imino-1-(3-propan-2-yloxypropyl)-2H-pyrrol-3-ol.
What is the SMILES notation for 4-(1H-benzimidazol-2-yl)-5-imino-1-(3-propan-2-yloxypropyl)-2H-pyrrol-3-ol?
The canonical SMILES for 4-(1H-benzimidazol-2-yl)-5-imino-1-(3-propan-2-yloxypropyl)-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc3ccccc3[nH]2)=C(O)CN1CCCOC(C)C.
What is the InChIKey of 4-(1H-benzimidazol-2-yl)-5-imino-1-(3-propan-2-yloxypropyl)-2H-pyrrol-3-ol?
The InChIKey is KORSWWHOUXRWSK-VLGSPTGOSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-11(2)23-9-5-8-21-10-14(22)15(16(21)18)17-19-12-6-3-4-7-13(12)20-17/h3-4,6-7,11,18,22H,5,8-10H2,1-2H3,(H,19,20)/b18-16-.
What are the key properties of 4-(1H-benzimidazol-2-yl)-5-imino-1-(3-propan-2-yloxypropyl)-2H-pyrrol-3-ol?
4-(1H-benzimidazol-2-yl)-5-imino-1-(3-propan-2-yloxypropyl)-2H-pyrrol-3-ol has a molecular weight of 314.39 g/mol, XLogP of 2.94, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-benzimidazol-2-yl)-5-imino-1-(3-propan-2-yloxypropyl)-2H-pyrrol-3-ol is sourced from PubChem (CID 135649218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).