3-amino-1-[1-(3-fluorophenyl)-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one

C21H22FN3O — CID 46224839

IUPAC3-amino-1-[1-(3-fluorophenyl)-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one
SMILESCc1ccc2[nH]c3c(c2c1)CCN(C(=O)CCN)C3c1cccc(F)c1
InChIInChI=1S/C21H22FN3O/c1-13-5-6-18-17(11-13)16-8-10-25(19(26)7-9-23)21(20(16)24-18)14-3-2-4-15(22)12-14/h2-6,11-12,21,24H,7-10,23H2,1H3
InChIKeyTWDCWLXKCXORHJ-UHFFFAOYSA-N
MW351.43 g/mol
LogP3.44
Rot. Bonds3

About 3-amino-1-[1-(3-fluorophenyl)-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one

3-amino-1-[1-(3-fluorophenyl)-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one (PubChem CID 46224839) has the molecular formula C21H22FN3O and a molecular weight of 351.43 g/mol. Its IUPAC name is 3-amino-1-[1-(3-fluorophenyl)-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one.

Molecular Properties

Compound Name3-amino-1-[1-(3-fluorophenyl)-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one
PubChem CID46224839
Molecular FormulaC21H22FN3O
Molecular Weight351.43 g/mol
Exact Mass351.17
IUPAC Name3-amino-1-[1-(3-fluorophenyl)-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one
SMILESCc1ccc2[nH]c3c(c2c1)CCN(C(=O)CCN)C3c1cccc(F)c1
InChIInChI=1S/C21H22FN3O/c1-13-5-6-18-17(11-13)16-8-10-25(19(26)7-9-23)21(20(16)24-18)14-3-2-4-15(22)12-14/h2-6,11-12,21,24H,7-10,23H2,1H3
InChIKeyTWDCWLXKCXORHJ-UHFFFAOYSA-N
XLogP3.44
TPSA62.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 3-amino-1-[1-(3-fluorophenyl)-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one?
The IUPAC name of 3-amino-1-[1-(3-fluorophenyl)-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one (CID 46224839) is 3-amino-1-[1-(3-fluorophenyl)-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one.
What is the SMILES notation for 3-amino-1-[1-(3-fluorophenyl)-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one?
The canonical SMILES for 3-amino-1-[1-(3-fluorophenyl)-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one is Cc1ccc2[nH]c3c(c2c1)CCN(C(=O)CCN)C3c1cccc(F)c1.
What is the InChIKey of 3-amino-1-[1-(3-fluorophenyl)-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one?
The InChIKey is TWDCWLXKCXORHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O/c1-13-5-6-18-17(11-13)16-8-10-25(19(26)7-9-23)21(20(16)24-18)14-3-2-4-15(22)12-14/h2-6,11-12,21,24H,7-10,23H2,1H3.
What are the key properties of 3-amino-1-[1-(3-fluorophenyl)-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one?
3-amino-1-[1-(3-fluorophenyl)-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one has a molecular weight of 351.43 g/mol, XLogP of 3.44, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[1-(3-fluorophenyl)-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one is sourced from PubChem (CID 46224839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).