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

C21H21N5O3 — CID 136724357

IUPACN-[4-[3-hydroxy-5-imino-4-(5-methoxy-1-methylbenzimidazol-2-yl)-2H-pyrrol-1-yl]phenyl]acetamide
SMILES[H]/N=C1/C(c2nc3cc(OC)ccc3n2C)=C(O)CN1c1ccc(NC(C)=O)cc1
InChIInChI=1S/C21H21N5O3/c1-12(27)23-13-4-6-14(7-5-13)26-11-18(28)19(20(26)22)21-24-16-10-15(29-3)8-9-17(16)25(21)2/h4-10,22,28H,11H2,1-3H3,(H,23,27)/b22-20-
InChIKeyVNGDCMAIBRTBCA-XDOYNYLZSA-N
MW391.43 g/mol
LogP3.31
Rot. Bonds4

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

N-[4-[3-hydroxy-5-imino-4-(5-methoxy-1-methylbenzimidazol-2-yl)-2H-pyrrol-1-yl]phenyl]acetamide (PubChem CID 136724357) has the molecular formula C21H21N5O3 and a molecular weight of 391.43 g/mol. Its IUPAC name is N-[4-[3-hydroxy-5-imino-4-(5-methoxy-1-methylbenzimidazol-2-yl)-2H-pyrrol-1-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[3-hydroxy-5-imino-4-(5-methoxy-1-methylbenzimidazol-2-yl)-2H-pyrrol-1-yl]phenyl]acetamide
PubChem CID136724357
Molecular FormulaC21H21N5O3
Molecular Weight391.43 g/mol
Exact Mass391.16
IUPAC NameN-[4-[3-hydroxy-5-imino-4-(5-methoxy-1-methylbenzimidazol-2-yl)-2H-pyrrol-1-yl]phenyl]acetamide
SMILES[H]/N=C1/C(c2nc3cc(OC)ccc3n2C)=C(O)CN1c1ccc(NC(C)=O)cc1
InChIInChI=1S/C21H21N5O3/c1-12(27)23-13-4-6-14(7-5-13)26-11-18(28)19(20(26)22)21-24-16-10-15(29-3)8-9-17(16)25(21)2/h4-10,22,28H,11H2,1-3H3,(H,23,27)/b22-20-
InChIKeyVNGDCMAIBRTBCA-XDOYNYLZSA-N
XLogP3.31
TPSA103.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(5-methoxy-1-methylbenzimidazol-2-yl)-2H-pyrrol-1-yl]phenyl]acetamide?
The IUPAC name of N-[4-[3-hydroxy-5-imino-4-(5-methoxy-1-methylbenzimidazol-2-yl)-2H-pyrrol-1-yl]phenyl]acetamide (CID 136724357) is N-[4-[3-hydroxy-5-imino-4-(5-methoxy-1-methylbenzimidazol-2-yl)-2H-pyrrol-1-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[3-hydroxy-5-imino-4-(5-methoxy-1-methylbenzimidazol-2-yl)-2H-pyrrol-1-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[3-hydroxy-5-imino-4-(5-methoxy-1-methylbenzimidazol-2-yl)-2H-pyrrol-1-yl]phenyl]acetamide is [H]/N=C1/C(c2nc3cc(OC)ccc3n2C)=C(O)CN1c1ccc(NC(C)=O)cc1.
What is the InChIKey of N-[4-[3-hydroxy-5-imino-4-(5-methoxy-1-methylbenzimidazol-2-yl)-2H-pyrrol-1-yl]phenyl]acetamide?
The InChIKey is VNGDCMAIBRTBCA-XDOYNYLZSA-N. The full InChI is InChI=1S/C21H21N5O3/c1-12(27)23-13-4-6-14(7-5-13)26-11-18(28)19(20(26)22)21-24-16-10-15(29-3)8-9-17(16)25(21)2/h4-10,22,28H,11H2,1-3H3,(H,23,27)/b22-20-.
What are the key properties of N-[4-[3-hydroxy-5-imino-4-(5-methoxy-1-methylbenzimidazol-2-yl)-2H-pyrrol-1-yl]phenyl]acetamide?
N-[4-[3-hydroxy-5-imino-4-(5-methoxy-1-methylbenzimidazol-2-yl)-2H-pyrrol-1-yl]phenyl]acetamide has a molecular weight of 391.43 g/mol, XLogP of 3.31, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-hydroxy-5-imino-4-(5-methoxy-1-methylbenzimidazol-2-yl)-2H-pyrrol-1-yl]phenyl]acetamide is sourced from PubChem (CID 136724357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).