1-[(4-chlorophenyl)methyl]-5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol

C19H17ClN4O2 — CID 136724410

IUPAC1-[(4-chlorophenyl)methyl]-5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc3ccc(OC)cc3[nH]2)=C(O)CN1Cc1ccc(Cl)cc1
InChIInChI=1S/C19H17ClN4O2/c1-26-13-6-7-14-15(8-13)23-19(22-14)17-16(25)10-24(18(17)21)9-11-2-4-12(20)5-3-11/h2-8,21,25H,9-10H2,1H3,(H,22,23)/b21-18-
InChIKeyXNMXMKAHIFMRJX-UZYVYHOESA-N
MW368.82 g/mol
LogP3.99
Rot. Bonds4

About 1-[(4-chlorophenyl)methyl]-5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol

1-[(4-chlorophenyl)methyl]-5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol (PubChem CID 136724410) has the molecular formula C19H17ClN4O2 and a molecular weight of 368.82 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol
PubChem CID136724410
Molecular FormulaC19H17ClN4O2
Molecular Weight368.82 g/mol
Exact Mass368.10
IUPAC Name1-[(4-chlorophenyl)methyl]-5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc3ccc(OC)cc3[nH]2)=C(O)CN1Cc1ccc(Cl)cc1
InChIInChI=1S/C19H17ClN4O2/c1-26-13-6-7-14-15(8-13)23-19(22-14)17-16(25)10-24(18(17)21)9-11-2-4-12(20)5-3-11/h2-8,21,25H,9-10H2,1H3,(H,22,23)/b21-18-
InChIKeyXNMXMKAHIFMRJX-UZYVYHOESA-N
XLogP3.99
TPSA85.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.82
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(5-chloro-2-methylphenyl)-5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol
CID 136724473
4-(1H-benzimidazol-2-yl)-5-imino-1-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2H-pyrrol-3-ol
CID 136724087
1-(3-chlorophenyl)-5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol
CID 136724483
1-(4-butylphenyl)-5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol
CID 136724449
1-(2,3-dimethylphenyl)-5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol
CID 136724479
5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-1-(4-propan-2-yloxyphenyl)-2H-pyrrol-3-ol
CID 136724487
N-[4-[3-hydroxy-5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-1-yl]phenyl]acetamide
CID 136724486
methyl 3-[3-hydroxy-5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-1-yl]benzoate
CID 136724460
1-[2-(4-fluorophenyl)ethyl]-5-imino-4-(6-methyl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol
CID 136724032
2-[3-hydroxy-5-imino-1-[2-(4-methoxyphenyl)ethyl]-2H-pyrrol-4-yl]-3H-quinazolin-4-one
CID 135816325
5-imino-1-(3-methoxypropyl)-4-(6-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol
CID 136724682
5-imino-4-(6-methyl-1H-benzimidazol-2-yl)-1-(2-morpholin-4-ylethyl)-2H-pyrrol-3-ol
CID 135690949

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol (CID 136724410) is 1-[(4-chlorophenyl)methyl]-5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc3ccc(OC)cc3[nH]2)=C(O)CN1Cc1ccc(Cl)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol?
The InChIKey is XNMXMKAHIFMRJX-UZYVYHOESA-N. The full InChI is InChI=1S/C19H17ClN4O2/c1-26-13-6-7-14-15(8-13)23-19(22-14)17-16(25)10-24(18(17)21)9-11-2-4-12(20)5-3-11/h2-8,21,25H,9-10H2,1H3,(H,22,23)/b21-18-.
What are the key properties of 1-[(4-chlorophenyl)methyl]-5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol?
1-[(4-chlorophenyl)methyl]-5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol has a molecular weight of 368.82 g/mol, XLogP of 3.99, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol is sourced from PubChem (CID 136724410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).