3-[[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]iminomethyl]-4-fluoro-1H-indol-2-ol

C21H23FN4O — CID 135605174

IUPAC3-[[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]iminomethyl]-4-fluoro-1H-indol-2-ol
SMILESCN(C)C1CCN(c2ccc(/N=C/c3c(O)[nH]c4cccc(F)c34)cc2)C1
InChIInChI=1S/C21H23FN4O/c1-25(2)16-10-11-26(13-16)15-8-6-14(7-9-15)23-12-17-20-18(22)4-3-5-19(20)24-21(17)27/h3-9,12,16,24,27H,10-11,13H2,1-2H3/b23-12+
InChIKeyCETZWDYJPWHNFI-FSJBWODESA-N
MW366.44 g/mol
LogP3.90
Rot. Bonds4

About 3-[[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]iminomethyl]-4-fluoro-1H-indol-2-ol

3-[[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]iminomethyl]-4-fluoro-1H-indol-2-ol (PubChem CID 135605174) has the molecular formula C21H23FN4O and a molecular weight of 366.44 g/mol. Its IUPAC name is 3-[[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]iminomethyl]-4-fluoro-1H-indol-2-ol.

Molecular Properties

Compound Name3-[[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]iminomethyl]-4-fluoro-1H-indol-2-ol
PubChem CID135605174
Molecular FormulaC21H23FN4O
Molecular Weight366.44 g/mol
Exact Mass366.19
IUPAC Name3-[[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]iminomethyl]-4-fluoro-1H-indol-2-ol
SMILESCN(C)C1CCN(c2ccc(/N=C/c3c(O)[nH]c4cccc(F)c34)cc2)C1
InChIInChI=1S/C21H23FN4O/c1-25(2)16-10-11-26(13-16)15-8-6-14(7-9-15)23-12-17-20-18(22)4-3-5-19(20)24-21(17)27/h3-9,12,16,24,27H,10-11,13H2,1-2H3/b23-12+
InChIKeyCETZWDYJPWHNFI-FSJBWODESA-N
XLogP3.90
TPSA54.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 53.90
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 3-[[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]iminomethyl]-4-fluoro-1H-indol-2-ol?
The IUPAC name of 3-[[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]iminomethyl]-4-fluoro-1H-indol-2-ol (CID 135605174) is 3-[[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]iminomethyl]-4-fluoro-1H-indol-2-ol.
What is the SMILES notation for 3-[[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]iminomethyl]-4-fluoro-1H-indol-2-ol?
The canonical SMILES for 3-[[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]iminomethyl]-4-fluoro-1H-indol-2-ol is CN(C)C1CCN(c2ccc(/N=C/c3c(O)[nH]c4cccc(F)c34)cc2)C1.
What is the InChIKey of 3-[[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]iminomethyl]-4-fluoro-1H-indol-2-ol?
The InChIKey is CETZWDYJPWHNFI-FSJBWODESA-N. The full InChI is InChI=1S/C21H23FN4O/c1-25(2)16-10-11-26(13-16)15-8-6-14(7-9-15)23-12-17-20-18(22)4-3-5-19(20)24-21(17)27/h3-9,12,16,24,27H,10-11,13H2,1-2H3/b23-12+.
What are the key properties of 3-[[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]iminomethyl]-4-fluoro-1H-indol-2-ol?
3-[[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]iminomethyl]-4-fluoro-1H-indol-2-ol has a molecular weight of 366.44 g/mol, XLogP of 3.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]iminomethyl]-4-fluoro-1H-indol-2-ol is sourced from PubChem (CID 135605174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).