5-(1H-benzimidazol-2-ylmethyl)-3-[(4-fluorophenyl)methyl]-7-methylpyrrolo[3,4-g]quinoline-8,9-diol

C27H21FN4O2 — CID 91170969

IUPAC5-(1H-benzimidazol-2-ylmethyl)-3-[(4-fluorophenyl)methyl]-7-methylpyrrolo[3,4-g]quinoline-8,9-diol
SMILESCn1cc2c(Cc3nc4ccccc4[nH]3)c3cc(Cc4ccc(F)cc4)cnc3c(O)c2c1O
InChIInChI=1S/C27H21FN4O2/c1-32-14-20-18(12-23-30-21-4-2-3-5-22(21)31-23)19-11-16(10-15-6-8-17(28)9-7-15)13-29-25(19)26(33)24(20)27(32)34/h2-9,11,13-14,33-34H,10,12H2,1H3,(H,30,31)
InChIKeyWMNBCWZXZPPEQP-UHFFFAOYSA-N
MW452.49 g/mol
LogP5.33
Rot. Bonds4

About 5-(1H-benzimidazol-2-ylmethyl)-3-[(4-fluorophenyl)methyl]-7-methylpyrrolo[3,4-g]quinoline-8,9-diol

5-(1H-benzimidazol-2-ylmethyl)-3-[(4-fluorophenyl)methyl]-7-methylpyrrolo[3,4-g]quinoline-8,9-diol (PubChem CID 91170969) has the molecular formula C27H21FN4O2 and a molecular weight of 452.49 g/mol. Its IUPAC name is 5-(1H-benzimidazol-2-ylmethyl)-3-[(4-fluorophenyl)methyl]-7-methylpyrrolo[3,4-g]quinoline-8,9-diol.

Molecular Properties

Compound Name5-(1H-benzimidazol-2-ylmethyl)-3-[(4-fluorophenyl)methyl]-7-methylpyrrolo[3,4-g]quinoline-8,9-diol
PubChem CID91170969
Molecular FormulaC27H21FN4O2
Molecular Weight452.49 g/mol
Exact Mass452.16
IUPAC Name5-(1H-benzimidazol-2-ylmethyl)-3-[(4-fluorophenyl)methyl]-7-methylpyrrolo[3,4-g]quinoline-8,9-diol
SMILESCn1cc2c(Cc3nc4ccccc4[nH]3)c3cc(Cc4ccc(F)cc4)cnc3c(O)c2c1O
InChIInChI=1S/C27H21FN4O2/c1-32-14-20-18(12-23-30-21-4-2-3-5-22(21)31-23)19-11-16(10-15-6-8-17(28)9-7-15)13-29-25(19)26(33)24(20)27(32)34/h2-9,11,13-14,33-34H,10,12H2,1H3,(H,30,31)
InChIKeyWMNBCWZXZPPEQP-UHFFFAOYSA-N
XLogP5.33
TPSA86.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.49
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Related Compounds

5-[(4-Phenylimidazol-1-yl)methyl]-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol
CID 164623532
5-(benzimidazol-1-ylmethyl)-3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-6H-pyrrolo[3,4-g]quinolin-8-one
CID 42623308
5-(1H-benzimidazol-2-ylmethyl)-3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-6H-pyrrolo[3,4-g]quinolin-8-one
CID 42623476
3-[(4-fluorophenyl)methyl]-9-hydroxy-5-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-7-methyl-6H-pyrrolo[3,4-g]quinolin-8-one
CID 42623477
7-[(4-fluorophenyl)methyl]-9-hydroxy-N-[(1-methylbenzimidazol-2-yl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide
CID 58652702
N-(1H-benzimidazol-2-ylmethyl)-7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide
CID 58653009
7-(4-fluoro-6-pyridin-4-yl-1H-benzimidazol-2-yl)-5,6,7,8-tetrahydronaphthalen-2-ol
CID 68396924
5-(Benzimidazol-1-ylmethyl)-3-[(4-fluorophenyl)methyl]-7-methylpyrrolo[3,4-g]quinoline-8,9-diol
CID 90722946
3-[(4-Fluorophenyl)methyl]-7-methyl-5-(1,2,4-triazol-1-ylmethyl)pyrrolo[3,4-g]quinoline-8,9-diol
CID 90744118
3-[(4-Fluorophenyl)methyl]-7-methyl-5-[(5-methyl-1,2,4-triazol-1-yl)methyl]pyrrolo[3,4-g]quinoline-8,9-diol
CID 90984948
3-[(4-fluorophenyl)methyl]-7-methyl-5-(2H-tetrazol-5-ylmethyl)pyrrolo[3,4-g]quinoline-8,9-diol
CID 91120125
3-[(4-Fluorophenyl)methyl]-7-methyl-5-[(3-methyl-1,2,4-triazol-1-yl)methyl]pyrrolo[3,4-g]quinoline-8,9-diol
CID 91121112

Frequently Asked Questions

What is the IUPAC name of 5-(1H-benzimidazol-2-ylmethyl)-3-[(4-fluorophenyl)methyl]-7-methylpyrrolo[3,4-g]quinoline-8,9-diol?
The IUPAC name of 5-(1H-benzimidazol-2-ylmethyl)-3-[(4-fluorophenyl)methyl]-7-methylpyrrolo[3,4-g]quinoline-8,9-diol (CID 91170969) is 5-(1H-benzimidazol-2-ylmethyl)-3-[(4-fluorophenyl)methyl]-7-methylpyrrolo[3,4-g]quinoline-8,9-diol.
What is the SMILES notation for 5-(1H-benzimidazol-2-ylmethyl)-3-[(4-fluorophenyl)methyl]-7-methylpyrrolo[3,4-g]quinoline-8,9-diol?
The canonical SMILES for 5-(1H-benzimidazol-2-ylmethyl)-3-[(4-fluorophenyl)methyl]-7-methylpyrrolo[3,4-g]quinoline-8,9-diol is Cn1cc2c(Cc3nc4ccccc4[nH]3)c3cc(Cc4ccc(F)cc4)cnc3c(O)c2c1O.
What is the InChIKey of 5-(1H-benzimidazol-2-ylmethyl)-3-[(4-fluorophenyl)methyl]-7-methylpyrrolo[3,4-g]quinoline-8,9-diol?
The InChIKey is WMNBCWZXZPPEQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN4O2/c1-32-14-20-18(12-23-30-21-4-2-3-5-22(21)31-23)19-11-16(10-15-6-8-17(28)9-7-15)13-29-25(19)26(33)24(20)27(32)34/h2-9,11,13-14,33-34H,10,12H2,1H3,(H,30,31).
What are the key properties of 5-(1H-benzimidazol-2-ylmethyl)-3-[(4-fluorophenyl)methyl]-7-methylpyrrolo[3,4-g]quinoline-8,9-diol?
5-(1H-benzimidazol-2-ylmethyl)-3-[(4-fluorophenyl)methyl]-7-methylpyrrolo[3,4-g]quinoline-8,9-diol has a molecular weight of 452.49 g/mol, XLogP of 5.33, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1H-benzimidazol-2-ylmethyl)-3-[(4-fluorophenyl)methyl]-7-methylpyrrolo[3,4-g]quinoline-8,9-diol is sourced from PubChem (CID 91170969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).