4-(1H-benzimidazol-2-yl)-1-[(2S)-heptan-2-yl]-5-imino-2H-pyrrol-3-ol

C18H24N4O — CID 136847222

IUPAC4-(1H-benzimidazol-2-yl)-1-[(2S)-heptan-2-yl]-5-imino-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc3ccccc3[nH]2)=C(O)CN1[C@@H](C)CCCCC
InChIInChI=1S/C18H24N4O/c1-3-4-5-8-12(2)22-11-15(23)16(17(22)19)18-20-13-9-6-7-10-14(13)21-18/h6-7,9-10,12,19,23H,3-5,8,11H2,1-2H3,(H,20,21)/b19-17-/t12-/m0/s1
InChIKeyVLKWGGUCJIQMCJ-LCIOQVQZSA-N
MW312.42 g/mol
LogP4.09
Rot. Bonds6

About 4-(1H-benzimidazol-2-yl)-1-[(2S)-heptan-2-yl]-5-imino-2H-pyrrol-3-ol

4-(1H-benzimidazol-2-yl)-1-[(2S)-heptan-2-yl]-5-imino-2H-pyrrol-3-ol (PubChem CID 136847222) has the molecular formula C18H24N4O and a molecular weight of 312.42 g/mol. Its IUPAC name is 4-(1H-benzimidazol-2-yl)-1-[(2S)-heptan-2-yl]-5-imino-2H-pyrrol-3-ol.

Molecular Properties

Compound Name4-(1H-benzimidazol-2-yl)-1-[(2S)-heptan-2-yl]-5-imino-2H-pyrrol-3-ol
PubChem CID136847222
Molecular FormulaC18H24N4O
Molecular Weight312.42 g/mol
Exact Mass312.20
IUPAC Name4-(1H-benzimidazol-2-yl)-1-[(2S)-heptan-2-yl]-5-imino-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc3ccccc3[nH]2)=C(O)CN1[C@@H](C)CCCCC
InChIInChI=1S/C18H24N4O/c1-3-4-5-8-12(2)22-11-15(23)16(17(22)19)18-20-13-9-6-7-10-14(13)21-18/h6-7,9-10,12,19,23H,3-5,8,11H2,1-2H3,(H,20,21)/b19-17-/t12-/m0/s1
InChIKeyVLKWGGUCJIQMCJ-LCIOQVQZSA-N
XLogP4.09
TPSA76.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

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4-(1H-benzimidazol-2-yl)-5-imino-1-(1H-pyrazol-4-yl)-2H-pyrrol-3-ol
CID 136608725
ethyl 2-[4-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]phenyl]acetate
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4-(1H-benzimidazol-2-yl)-5-imino-1-[2-(1H-indol-3-yl)ethyl]-2H-pyrrol-3-ol
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Frequently Asked Questions

What is the IUPAC name of 4-(1H-benzimidazol-2-yl)-1-[(2S)-heptan-2-yl]-5-imino-2H-pyrrol-3-ol?
The IUPAC name of 4-(1H-benzimidazol-2-yl)-1-[(2S)-heptan-2-yl]-5-imino-2H-pyrrol-3-ol (CID 136847222) is 4-(1H-benzimidazol-2-yl)-1-[(2S)-heptan-2-yl]-5-imino-2H-pyrrol-3-ol.
What is the SMILES notation for 4-(1H-benzimidazol-2-yl)-1-[(2S)-heptan-2-yl]-5-imino-2H-pyrrol-3-ol?
The canonical SMILES for 4-(1H-benzimidazol-2-yl)-1-[(2S)-heptan-2-yl]-5-imino-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc3ccccc3[nH]2)=C(O)CN1[C@@H](C)CCCCC.
What is the InChIKey of 4-(1H-benzimidazol-2-yl)-1-[(2S)-heptan-2-yl]-5-imino-2H-pyrrol-3-ol?
The InChIKey is VLKWGGUCJIQMCJ-LCIOQVQZSA-N. The full InChI is InChI=1S/C18H24N4O/c1-3-4-5-8-12(2)22-11-15(23)16(17(22)19)18-20-13-9-6-7-10-14(13)21-18/h6-7,9-10,12,19,23H,3-5,8,11H2,1-2H3,(H,20,21)/b19-17-/t12-/m0/s1.
What are the key properties of 4-(1H-benzimidazol-2-yl)-1-[(2S)-heptan-2-yl]-5-imino-2H-pyrrol-3-ol?
4-(1H-benzimidazol-2-yl)-1-[(2S)-heptan-2-yl]-5-imino-2H-pyrrol-3-ol has a molecular weight of 312.42 g/mol, XLogP of 4.09, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-benzimidazol-2-yl)-1-[(2S)-heptan-2-yl]-5-imino-2H-pyrrol-3-ol is sourced from PubChem (CID 136847222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).