N-[4-[3-hydroxy-5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-1-yl]phenyl]acetamide

C20H19N5O3 — CID 136724486

IUPACN-[4-[3-hydroxy-5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-1-yl]phenyl]acetamide
SMILES[H]/N=C1/C(c2nc3ccc(OC)cc3[nH]2)=C(O)CN1c1ccc(NC(C)=O)cc1
InChIInChI=1S/C20H19N5O3/c1-11(26)22-12-3-5-13(6-4-12)25-10-17(27)18(19(25)21)20-23-15-8-7-14(28-2)9-16(15)24-20/h3-9,21,27H,10H2,1-2H3,(H,22,26)(H,23,24)/b21-19-
InChIKeyKYZWWZHLRCDUGA-VZCXRCSSSA-N
MW377.40 g/mol
LogP3.30
Rot. Bonds4

About N-[4-[3-hydroxy-5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-1-yl]phenyl]acetamide

N-[4-[3-hydroxy-5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-1-yl]phenyl]acetamide (PubChem CID 136724486) has the molecular formula C20H19N5O3 and a molecular weight of 377.40 g/mol. Its IUPAC name is N-[4-[3-hydroxy-5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-1-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[3-hydroxy-5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-1-yl]phenyl]acetamide
PubChem CID136724486
Molecular FormulaC20H19N5O3
Molecular Weight377.40 g/mol
Exact Mass377.15
IUPAC NameN-[4-[3-hydroxy-5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-1-yl]phenyl]acetamide
SMILES[H]/N=C1/C(c2nc3ccc(OC)cc3[nH]2)=C(O)CN1c1ccc(NC(C)=O)cc1
InChIInChI=1S/C20H19N5O3/c1-11(26)22-12-3-5-13(6-4-12)25-10-17(27)18(19(25)21)20-23-15-8-7-14(28-2)9-16(15)24-20/h3-9,21,27H,10H2,1-2H3,(H,22,26)(H,23,24)/b21-19-
InChIKeyKYZWWZHLRCDUGA-VZCXRCSSSA-N
XLogP3.30
TPSA114.33 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 53.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-hydroxy-5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-1-yl]phenyl]acetamide?
The IUPAC name of N-[4-[3-hydroxy-5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-1-yl]phenyl]acetamide (CID 136724486) is N-[4-[3-hydroxy-5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-1-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[3-hydroxy-5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-1-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[3-hydroxy-5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-1-yl]phenyl]acetamide is [H]/N=C1/C(c2nc3ccc(OC)cc3[nH]2)=C(O)CN1c1ccc(NC(C)=O)cc1.
What is the InChIKey of N-[4-[3-hydroxy-5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-1-yl]phenyl]acetamide?
The InChIKey is KYZWWZHLRCDUGA-VZCXRCSSSA-N. The full InChI is InChI=1S/C20H19N5O3/c1-11(26)22-12-3-5-13(6-4-12)25-10-17(27)18(19(25)21)20-23-15-8-7-14(28-2)9-16(15)24-20/h3-9,21,27H,10H2,1-2H3,(H,22,26)(H,23,24)/b21-19-.
What are the key properties of N-[4-[3-hydroxy-5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-1-yl]phenyl]acetamide?
N-[4-[3-hydroxy-5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-1-yl]phenyl]acetamide has a molecular weight of 377.40 g/mol, XLogP of 3.30, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-hydroxy-5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-1-yl]phenyl]acetamide is sourced from PubChem (CID 136724486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).