1-(2-fluoro-4-methoxyphenyl)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole

C23H23FN4O — CID 45250897

IUPAC1-(2-fluoro-4-methoxyphenyl)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCOc1ccc(C2c3[nH]c4ccccc4c3CCN2Cc2cnn(C)c2)c(F)c1
InChIInChI=1S/C23H23FN4O/c1-27-13-15(12-25-27)14-28-10-9-18-17-5-3-4-6-21(17)26-22(18)23(28)19-8-7-16(29-2)11-20(19)24/h3-8,11-13,23,26H,9-10,14H2,1-2H3
InChIKeyWREUHASKSHEAEA-UHFFFAOYSA-N
MW390.46 g/mol
LogP4.20
Rot. Bonds4

About 1-(2-fluoro-4-methoxyphenyl)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole

1-(2-fluoro-4-methoxyphenyl)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 45250897) has the molecular formula C23H23FN4O and a molecular weight of 390.46 g/mol. Its IUPAC name is 1-(2-fluoro-4-methoxyphenyl)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name1-(2-fluoro-4-methoxyphenyl)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID45250897
Molecular FormulaC23H23FN4O
Molecular Weight390.46 g/mol
Exact Mass390.19
IUPAC Name1-(2-fluoro-4-methoxyphenyl)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCOc1ccc(C2c3[nH]c4ccccc4c3CCN2Cc2cnn(C)c2)c(F)c1
InChIInChI=1S/C23H23FN4O/c1-27-13-15(12-25-27)14-28-10-9-18-17-5-3-4-6-21(17)26-22(18)23(28)19-8-7-16(29-2)11-20(19)24/h3-8,11-13,23,26H,9-10,14H2,1-2H3
InChIKeyWREUHASKSHEAEA-UHFFFAOYSA-N
XLogP4.20
TPSA46.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

A-443654
CID 10172943
3-[(2S)-2-amino-3-[(5-{1H-pyrazolo[3,4-c]pyridin-5-yl}pyridin-3-yl)oxy]propyl]-1H-indole
CID 16040274
3-[(2S)-2-amino-3-[(5-{3-methyl-1H-pyrazolo[3,4-c]pyridin-5-yl}pyridin-3-yl)oxy]propyl]-1H-indole
CID 23647380
5-Methoxy-3-{4-[4-(4-methoxy-phenyl)-piperazin-1-yl]-butyl}-1H-indole
CID 9800737
2-[4-methoxyphenyl]-4-(3-pyridin-2-yl-1H-pyrazol-4-yl)pyridine
CID 9901964
5-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}-1H-indazole
CID 10126464
(1R,3R)-1-[2,6-difluoro-4-[(2S)-2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]propoxy]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 121410656
(1R,3R)-1-[2,6-difluoro-4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 121410685
5-{5-[(2S)-2-amino-3-(2-methyl-1H-indol-3-yl)propoxy]pyridin-3-yl}-3-methyl-1H-indazole
CID 23647002
5-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}-3-(trifluoromethyl)-1H-indazole
CID 23647432
5-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}-1H-indazol-6-amine
CID 23647434
6-(2-fluoro-6-methoxyphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-c]pyridine
CID 155817682

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-4-methoxyphenyl)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of 1-(2-fluoro-4-methoxyphenyl)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 45250897) is 1-(2-fluoro-4-methoxyphenyl)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for 1-(2-fluoro-4-methoxyphenyl)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for 1-(2-fluoro-4-methoxyphenyl)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole is COc1ccc(C2c3[nH]c4ccccc4c3CCN2Cc2cnn(C)c2)c(F)c1.
What is the InChIKey of 1-(2-fluoro-4-methoxyphenyl)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is WREUHASKSHEAEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O/c1-27-13-15(12-25-27)14-28-10-9-18-17-5-3-4-6-21(17)26-22(18)23(28)19-8-7-16(29-2)11-20(19)24/h3-8,11-13,23,26H,9-10,14H2,1-2H3.
What are the key properties of 1-(2-fluoro-4-methoxyphenyl)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
1-(2-fluoro-4-methoxyphenyl)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 390.46 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-4-methoxyphenyl)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 45250897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).