1-[1-(2-fluoro-4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-(1,2,4-triazol-1-yl)butan-1-one

C24H24FN5O2 — CID 45251765

IUPAC1-[1-(2-fluoro-4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
SMILESCOc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)CCCn2cncn2)c(F)c1
InChIInChI=1S/C24H24FN5O2/c1-32-16-8-9-19(20(25)13-16)24-23-18(17-5-2-3-6-21(17)28-23)10-12-30(24)22(31)7-4-11-29-15-26-14-27-29/h2-3,5-6,8-9,13-15,24,28H,4,7,10-12H2,1H3
InChIKeyDSDAZGVCRYLSRP-UHFFFAOYSA-N
MW433.49 g/mol
LogP3.86
Rot. Bonds6

About 1-[1-(2-fluoro-4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-(1,2,4-triazol-1-yl)butan-1-one

1-[1-(2-fluoro-4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-(1,2,4-triazol-1-yl)butan-1-one (PubChem CID 45251765) has the molecular formula C24H24FN5O2 and a molecular weight of 433.49 g/mol. Its IUPAC name is 1-[1-(2-fluoro-4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-(1,2,4-triazol-1-yl)butan-1-one.

Molecular Properties

Compound Name1-[1-(2-fluoro-4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
PubChem CID45251765
Molecular FormulaC24H24FN5O2
Molecular Weight433.49 g/mol
Exact Mass433.19
IUPAC Name1-[1-(2-fluoro-4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
SMILESCOc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)CCCn2cncn2)c(F)c1
InChIInChI=1S/C24H24FN5O2/c1-32-16-8-9-19(20(25)13-16)24-23-18(17-5-2-3-6-21(17)28-23)10-12-30(24)22(31)7-4-11-29-15-26-14-27-29/h2-3,5-6,8-9,13-15,24,28H,4,7,10-12H2,1H3
InChIKeyDSDAZGVCRYLSRP-UHFFFAOYSA-N
XLogP3.86
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-fluoro-4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The IUPAC name of 1-[1-(2-fluoro-4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-(1,2,4-triazol-1-yl)butan-1-one (CID 45251765) is 1-[1-(2-fluoro-4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-(1,2,4-triazol-1-yl)butan-1-one.
What is the SMILES notation for 1-[1-(2-fluoro-4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The canonical SMILES for 1-[1-(2-fluoro-4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-(1,2,4-triazol-1-yl)butan-1-one is COc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)CCCn2cncn2)c(F)c1.
What is the InChIKey of 1-[1-(2-fluoro-4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The InChIKey is DSDAZGVCRYLSRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5O2/c1-32-16-8-9-19(20(25)13-16)24-23-18(17-5-2-3-6-21(17)28-23)10-12-30(24)22(31)7-4-11-29-15-26-14-27-29/h2-3,5-6,8-9,13-15,24,28H,4,7,10-12H2,1H3.
What are the key properties of 1-[1-(2-fluoro-4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
1-[1-(2-fluoro-4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-(1,2,4-triazol-1-yl)butan-1-one has a molecular weight of 433.49 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-fluoro-4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-(1,2,4-triazol-1-yl)butan-1-one is sourced from PubChem (CID 45251765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).