2-(aminomethyl)-4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-5-imino-2H-pyrrol-3-ol;4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-2-(hydroxymethyl)-5-imino-2H-pyrrol-3-ol;4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-5-imino-2-(methoxymethyl)-2H-pyrrol-3-ol;4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-imino-2-(2-methoxyethyl)pyrrolidin-3-one;4-(1,3-dihydropyrrol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-iminopyrrolidin-3-one

C100H105N19O18 — CID 161374270

IUPAC2-(aminomethyl)-4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-5-imino-2H-pyrrol-3-ol;4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-2-(hydroxymethyl)-5-imino-2H-pyrrol-3-ol;4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-5-imino-2-(methoxymethyl)-2H-pyrrol-3-ol;4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-imino-2-(2-methoxyethyl)pyrrolidin-3-one;4-(1,3-dihydropyrrol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-iminopyrrolidin-3-one
SMILES[H]/N=C1/C(=C2Cc3ccccc3N2)C(=O)C(CCOC)N1c1cc(OC)cc(OC)c1.[H]/N=C1/C(c2nc3ccccc3[nH]2)=C(O)C(CN)N1c1cc(OC)cc(OC)c1.[H]/N=C1/C(c2nc3ccccc3[nH]2)=C(O)C(CO)N1c1cc(OC)cc(OC)c1.[H]/N=C1/C(c2nc3ccccc3[nH]2)=C(O)C(COC)N1c1cc(OC)cc(OC)c1.[H]/N=C1\C(=C2CC=CN2)C(=O)CN1c1cc(OC)cc(OC)c1
InChIInChI=1S/C23H25N3O4.C21H22N4O4.C20H21N5O3.C20H20N4O4.C16H17N3O3/c1-28-9-8-20-22(27)21(19-10-14-6-4-5-7-18(14)25-19)23(24)26(20)15-11-16(29-2)13-17(12-15)30-3;1-27-11-17-19(26)18(21-23-15-6-4-5-7-16(15)24-21)20(22)25(17)12-8-13(28-2)10-14(9-12)29-3;1-27-12-7-11(8-13(9-12)28-2)25-16(10-21)18(26)17(19(25)22)20-23-14-5-3-4-6-15(14)24-20;1-27-12-7-11(8-13(9-12)28-2)24-16(10-25)18(26)17(19(24)21)20-22-14-5-3-4-6-15(14)23-20;1-21-11-6-10(7-12(8-11)22-2)19-9-14(20)15(16(19)17)13-4-3-5-18-13/h4-7,11-13,20,24-25H,8-10H2,1-3H3;4-10,17,22,26H,11H2,1-3H3,(H,23,24);3-9,16,22,26H,10,21H2,1-2H3,(H,23,24);3-9,16,21,25-26H,10H2,1-2H3,(H,22,23);3,5-8,17-18H,4,9H2,1-2H3/b21-19?,24-23-;22-20-;22-19-;21-19-;15-13?,17-16+
InChIKeyFJZHMHKNFJVZCG-FBALXOCWSA-N
MW1861.05 g/mol
LogP13.97
Rot. Bonds25

About 2-(aminomethyl)-4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-5-imino-2H-pyrrol-3-ol;4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-2-(hydroxymethyl)-5-imino-2H-pyrrol-3-ol;4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-5-imino-2-(methoxymethyl)-2H-pyrrol-3-ol;4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-imino-2-(2-methoxyethyl)pyrrolidin-3-one;4-(1,3-dihydropyrrol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-iminopyrrolidin-3-one

2-(aminomethyl)-4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-5-imino-2H-pyrrol-3-ol;4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-2-(hydroxymethyl)-5-imino-2H-pyrrol-3-ol;4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-5-imino-2-(methoxymethyl)-2H-pyrrol-3-ol;4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-imino-2-(2-methoxyethyl)pyrrolidin-3-one;4-(1,3-dihydropyrrol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-iminopyrrolidin-3-one (PubChem CID 161374270) has the molecular formula C100H105N19O18 and a molecular weight of 1861.05 g/mol. Its IUPAC name is 2-(aminomethyl)-4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-5-imino-2H-pyrrol-3-ol;4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-2-(hydroxymethyl)-5-imino-2H-pyrrol-3-ol;4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-5-imino-2-(methoxymethyl)-2H-pyrrol-3-ol;4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-imino-2-(2-methoxyethyl)pyrrolidin-3-one;4-(1,3-dihydropyrrol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-iminopyrrolidin-3-one.

Molecular Properties

Compound Name2-(aminomethyl)-4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-5-imino-2H-pyrrol-3-ol;4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-2-(hydroxymethyl)-5-imino-2H-pyrrol-3-ol;4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-5-imino-2-(methoxymethyl)-2H-pyrrol-3-ol;4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-imino-2-(2-methoxyethyl)pyrrolidin-3-one;4-(1,3-dihydropyrrol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-iminopyrrolidin-3-one
PubChem CID161374270
Molecular FormulaC100H105N19O18
Molecular Weight1861.05 g/mol
Exact Mass1859.79
IUPAC Name2-(aminomethyl)-4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-5-imino-2H-pyrrol-3-ol;4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-2-(hydroxymethyl)-5-imino-2H-pyrrol-3-ol;4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-5-imino-2-(methoxymethyl)-2H-pyrrol-3-ol;4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-imino-2-(2-methoxyethyl)pyrrolidin-3-one;4-(1,3-dihydropyrrol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-iminopyrrolidin-3-one
SMILES[H]/N=C1/C(=C2Cc3ccccc3N2)C(=O)C(CCOC)N1c1cc(OC)cc(OC)c1.[H]/N=C1/C(c2nc3ccccc3[nH]2)=C(O)C(CN)N1c1cc(OC)cc(OC)c1.[H]/N=C1/C(c2nc3ccccc3[nH]2)=C(O)C(CO)N1c1cc(OC)cc(OC)c1.[H]/N=C1/C(c2nc3ccccc3[nH]2)=C(O)C(COC)N1c1cc(OC)cc(OC)c1.[H]/N=C1\C(=C2CC=CN2)C(=O)CN1c1cc(OC)cc(OC)c1
InChIInChI=1S/C23H25N3O4.C21H22N4O4.C20H21N5O3.C20H20N4O4.C16H17N3O3/c1-28-9-8-20-22(27)21(19-10-14-6-4-5-7-18(14)25-19)23(24)26(20)15-11-16(29-2)13-17(12-15)30-3;1-27-11-17-19(26)18(21-23-15-6-4-5-7-16(15)24-21)20(22)25(17)12-8-13(28-2)10-14(9-12)29-3;1-27-12-7-11(8-13(9-12)28-2)25-16(10-21)18(26)17(19(25)22)20-23-14-5-3-4-6-15(14)24-20;1-27-12-7-11(8-13(9-12)28-2)24-16(10-25)18(26)17(19(24)21)20-22-14-5-3-4-6-15(14)23-20;1-21-11-6-10(7-12(8-11)22-2)19-9-14(20)15(16(19)17)13-4-3-5-18-13/h4-7,11-13,20,24-25H,8-10H2,1-3H3;4-10,17,22,26H,11H2,1-3H3,(H,23,24);3-9,16,22,26H,10,21H2,1-2H3,(H,23,24);3-9,16,21,25-26H,10H2,1-2H3,(H,22,23);3,5-8,17-18H,4,9H2,1-2H3/b21-19?,24-23-;22-20-;22-19-;21-19-;15-13?,17-16+
InChIKeyFJZHMHKNFJVZCG-FBALXOCWSA-N
XLogP13.97
TPSA497.39 Ų
H-Bond Donors15
H-Bond Acceptors29
Rotatable Bonds25
Heavy Atoms137
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001861.05
LogP ≤ 513.97
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-(aminomethyl)-4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-5-imino-2H-pyrrol-3-ol;4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-2-(hydroxymethyl)-5-imino-2H-pyrrol-3-ol;4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-5-imino-2-(methoxymethyl)-2H-pyrrol-3-ol;4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-imino-2-(2-methoxyethyl)pyrrolidin-3-one;4-(1,3-dihydropyrrol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-iminopyrrolidin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-5-imino-2H-pyrrol-3-ol;4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-2-(hydroxymethyl)-5-imino-2H-pyrrol-3-ol;4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-5-imino-2-(methoxymethyl)-2H-pyrrol-3-ol;4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-imino-2-(2-methoxyethyl)pyrrolidin-3-one;4-(1,3-dihydropyrrol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-iminopyrrolidin-3-one?
The IUPAC name of 2-(aminomethyl)-4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-5-imino-2H-pyrrol-3-ol;4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-2-(hydroxymethyl)-5-imino-2H-pyrrol-3-ol;4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-5-imino-2-(methoxymethyl)-2H-pyrrol-3-ol;4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-imino-2-(2-methoxyethyl)pyrrolidin-3-one;4-(1,3-dihydropyrrol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-iminopyrrolidin-3-one (CID 161374270) is 2-(aminomethyl)-4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-5-imino-2H-pyrrol-3-ol;4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-2-(hydroxymethyl)-5-imino-2H-pyrrol-3-ol;4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-5-imino-2-(methoxymethyl)-2H-pyrrol-3-ol;4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-imino-2-(2-methoxyethyl)pyrrolidin-3-one;4-(1,3-dihydropyrrol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-iminopyrrolidin-3-one.
What is the SMILES notation for 2-(aminomethyl)-4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-5-imino-2H-pyrrol-3-ol;4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-2-(hydroxymethyl)-5-imino-2H-pyrrol-3-ol;4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-5-imino-2-(methoxymethyl)-2H-pyrrol-3-ol;4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-imino-2-(2-methoxyethyl)pyrrolidin-3-one;4-(1,3-dihydropyrrol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-iminopyrrolidin-3-one?
The canonical SMILES for 2-(aminomethyl)-4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-5-imino-2H-pyrrol-3-ol;4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-2-(hydroxymethyl)-5-imino-2H-pyrrol-3-ol;4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-5-imino-2-(methoxymethyl)-2H-pyrrol-3-ol;4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-imino-2-(2-methoxyethyl)pyrrolidin-3-one;4-(1,3-dihydropyrrol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-iminopyrrolidin-3-one is [H]/N=C1/C(=C2Cc3ccccc3N2)C(=O)C(CCOC)N1c1cc(OC)cc(OC)c1.[H]/N=C1/C(c2nc3ccccc3[nH]2)=C(O)C(CN)N1c1cc(OC)cc(OC)c1.[H]/N=C1/C(c2nc3ccccc3[nH]2)=C(O)C(CO)N1c1cc(OC)cc(OC)c1.[H]/N=C1/C(c2nc3ccccc3[nH]2)=C(O)C(COC)N1c1cc(OC)cc(OC)c1.[H]/N=C1\C(=C2CC=CN2)C(=O)CN1c1cc(OC)cc(OC)c1.
What is the InChIKey of 2-(aminomethyl)-4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-5-imino-2H-pyrrol-3-ol;4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-2-(hydroxymethyl)-5-imino-2H-pyrrol-3-ol;4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-5-imino-2-(methoxymethyl)-2H-pyrrol-3-ol;4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-imino-2-(2-methoxyethyl)pyrrolidin-3-one;4-(1,3-dihydropyrrol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-iminopyrrolidin-3-one?
The InChIKey is FJZHMHKNFJVZCG-FBALXOCWSA-N. The full InChI is InChI=1S/C23H25N3O4.C21H22N4O4.C20H21N5O3.C20H20N4O4.C16H17N3O3/c1-28-9-8-20-22(27)21(19-10-14-6-4-5-7-18(14)25-19)23(24)26(20)15-11-16(29-2)13-17(12-15)30-3;1-27-11-17-19(26)18(21-23-15-6-4-5-7-16(15)24-21)20(22)25(17)12-8-13(28-2)10-14(9-12)29-3;1-27-12-7-11(8-13(9-12)28-2)25-16(10-21)18(26)17(19(25)22)20-23-14-5-3-4-6-15(14)24-20;1-27-12-7-11(8-13(9-12)28-2)24-16(10-25)18(26)17(19(24)21)20-22-14-5-3-4-6-15(14)23-20;1-21-11-6-10(7-12(8-11)22-2)19-9-14(20)15(16(19)17)13-4-3-5-18-13/h4-7,11-13,20,24-25H,8-10H2,1-3H3;4-10,17,22,26H,11H2,1-3H3,(H,23,24);3-9,16,22,26H,10,21H2,1-2H3,(H,23,24);3-9,16,21,25-26H,10H2,1-2H3,(H,22,23);3,5-8,17-18H,4,9H2,1-2H3/b21-19?,24-23-;22-20-;22-19-;21-19-;15-13?,17-16+.
What are the key properties of 2-(aminomethyl)-4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-5-imino-2H-pyrrol-3-ol;4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-2-(hydroxymethyl)-5-imino-2H-pyrrol-3-ol;4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-5-imino-2-(methoxymethyl)-2H-pyrrol-3-ol;4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-imino-2-(2-methoxyethyl)pyrrolidin-3-one;4-(1,3-dihydropyrrol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-iminopyrrolidin-3-one?
2-(aminomethyl)-4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-5-imino-2H-pyrrol-3-ol;4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-2-(hydroxymethyl)-5-imino-2H-pyrrol-3-ol;4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-5-imino-2-(methoxymethyl)-2H-pyrrol-3-ol;4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-imino-2-(2-methoxyethyl)pyrrolidin-3-one;4-(1,3-dihydropyrrol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-iminopyrrolidin-3-one has a molecular weight of 1861.05 g/mol, XLogP of 13.97, 25 rotatable bonds, 15 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-5-imino-2H-pyrrol-3-ol;4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-2-(hydroxymethyl)-5-imino-2H-pyrrol-3-ol;4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-5-imino-2-(methoxymethyl)-2H-pyrrol-3-ol;4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-imino-2-(2-methoxyethyl)pyrrolidin-3-one;4-(1,3-dihydropyrrol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-iminopyrrolidin-3-one is sourced from PubChem (CID 161374270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).