4-fluoro-3-[[3-methyl-4-(3-pyridin-2-ylpyrrolidin-1-yl)phenyl]iminomethyl]-1H-indol-2-ol

C25H23FN4O — CID 135605284

IUPAC4-fluoro-3-[[3-methyl-4-(3-pyridin-2-ylpyrrolidin-1-yl)phenyl]iminomethyl]-1H-indol-2-ol
SMILESCc1cc(/N=C/c2c(O)[nH]c3cccc(F)c23)ccc1N1CCC(c2ccccn2)C1
InChIInChI=1S/C25H23FN4O/c1-16-13-18(28-14-19-24-20(26)5-4-7-22(24)29-25(19)31)8-9-23(16)30-12-10-17(15-30)21-6-2-3-11-27-21/h2-9,11,13-14,17,29,31H,10,12,15H2,1H3/b28-14+
InChIKeyDOZUGCLGTNSCQT-CCVNUDIWSA-N
MW414.48 g/mol
LogP5.46
Rot. Bonds4

About 4-fluoro-3-[[3-methyl-4-(3-pyridin-2-ylpyrrolidin-1-yl)phenyl]iminomethyl]-1H-indol-2-ol

4-fluoro-3-[[3-methyl-4-(3-pyridin-2-ylpyrrolidin-1-yl)phenyl]iminomethyl]-1H-indol-2-ol (PubChem CID 135605284) has the molecular formula C25H23FN4O and a molecular weight of 414.48 g/mol. Its IUPAC name is 4-fluoro-3-[[3-methyl-4-(3-pyridin-2-ylpyrrolidin-1-yl)phenyl]iminomethyl]-1H-indol-2-ol.

Molecular Properties

Compound Name4-fluoro-3-[[3-methyl-4-(3-pyridin-2-ylpyrrolidin-1-yl)phenyl]iminomethyl]-1H-indol-2-ol
PubChem CID135605284
Molecular FormulaC25H23FN4O
Molecular Weight414.48 g/mol
Exact Mass414.19
IUPAC Name4-fluoro-3-[[3-methyl-4-(3-pyridin-2-ylpyrrolidin-1-yl)phenyl]iminomethyl]-1H-indol-2-ol
SMILESCc1cc(/N=C/c2c(O)[nH]c3cccc(F)c23)ccc1N1CCC(c2ccccn2)C1
InChIInChI=1S/C25H23FN4O/c1-16-13-18(28-14-19-24-20(26)5-4-7-22(24)29-25(19)31)8-9-23(16)30-12-10-17(15-30)21-6-2-3-11-27-21/h2-9,11,13-14,17,29,31H,10,12,15H2,1H3/b28-14+
InChIKeyDOZUGCLGTNSCQT-CCVNUDIWSA-N
XLogP5.46
TPSA64.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.48
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[[3-methyl-4-(3-pyridin-2-ylpyrrolidin-1-yl)phenyl]iminomethyl]-1H-indol-2-ol?
The IUPAC name of 4-fluoro-3-[[3-methyl-4-(3-pyridin-2-ylpyrrolidin-1-yl)phenyl]iminomethyl]-1H-indol-2-ol (CID 135605284) is 4-fluoro-3-[[3-methyl-4-(3-pyridin-2-ylpyrrolidin-1-yl)phenyl]iminomethyl]-1H-indol-2-ol.
What is the SMILES notation for 4-fluoro-3-[[3-methyl-4-(3-pyridin-2-ylpyrrolidin-1-yl)phenyl]iminomethyl]-1H-indol-2-ol?
The canonical SMILES for 4-fluoro-3-[[3-methyl-4-(3-pyridin-2-ylpyrrolidin-1-yl)phenyl]iminomethyl]-1H-indol-2-ol is Cc1cc(/N=C/c2c(O)[nH]c3cccc(F)c23)ccc1N1CCC(c2ccccn2)C1.
What is the InChIKey of 4-fluoro-3-[[3-methyl-4-(3-pyridin-2-ylpyrrolidin-1-yl)phenyl]iminomethyl]-1H-indol-2-ol?
The InChIKey is DOZUGCLGTNSCQT-CCVNUDIWSA-N. The full InChI is InChI=1S/C25H23FN4O/c1-16-13-18(28-14-19-24-20(26)5-4-7-22(24)29-25(19)31)8-9-23(16)30-12-10-17(15-30)21-6-2-3-11-27-21/h2-9,11,13-14,17,29,31H,10,12,15H2,1H3/b28-14+.
What are the key properties of 4-fluoro-3-[[3-methyl-4-(3-pyridin-2-ylpyrrolidin-1-yl)phenyl]iminomethyl]-1H-indol-2-ol?
4-fluoro-3-[[3-methyl-4-(3-pyridin-2-ylpyrrolidin-1-yl)phenyl]iminomethyl]-1H-indol-2-ol has a molecular weight of 414.48 g/mol, XLogP of 5.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[[3-methyl-4-(3-pyridin-2-ylpyrrolidin-1-yl)phenyl]iminomethyl]-1H-indol-2-ol is sourced from PubChem (CID 135605284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).