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

C23H26FN3O — CID 59597096

IUPAC3-amino-1-[1-(3-fluorophenyl)-6-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one
SMILESCC(C)c1ccc2[nH]c3c(c2c1)CCN(C(=O)CCN)C3c1cccc(F)c1
InChIInChI=1S/C23H26FN3O/c1-14(2)15-6-7-20-19(13-15)18-9-11-27(21(28)8-10-25)23(22(18)26-20)16-4-3-5-17(24)12-16/h3-7,12-14,23,26H,8-11,25H2,1-2H3
InChIKeyBIJZBTCTDRKDMP-UHFFFAOYSA-N
MW379.48 g/mol
LogP4.25
Rot. Bonds4

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

3-amino-1-[1-(3-fluorophenyl)-6-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one (PubChem CID 59597096) has the molecular formula C23H26FN3O and a molecular weight of 379.48 g/mol. Its IUPAC name is 3-amino-1-[1-(3-fluorophenyl)-6-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one.

Molecular Properties

Compound Name3-amino-1-[1-(3-fluorophenyl)-6-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one
PubChem CID59597096
Molecular FormulaC23H26FN3O
Molecular Weight379.48 g/mol
Exact Mass379.21
IUPAC Name3-amino-1-[1-(3-fluorophenyl)-6-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one
SMILESCC(C)c1ccc2[nH]c3c(c2c1)CCN(C(=O)CCN)C3c1cccc(F)c1
InChIInChI=1S/C23H26FN3O/c1-14(2)15-6-7-20-19(13-15)18-9-11-27(21(28)8-10-25)23(22(18)26-20)16-4-3-5-17(24)12-16/h3-7,12-14,23,26H,8-11,25H2,1-2H3
InChIKeyBIJZBTCTDRKDMP-UHFFFAOYSA-N
XLogP4.25
TPSA62.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 54.25
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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Related Compounds

3-amino-1-(6-bromo-1-naphthalen-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one
CID 59597091
1-[10-(3-fluorophenyl)-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl]ethanone
CID 23113577
1-[(1S)-1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one
CID 92734709
1-[(1S)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one
CID 92730348
3-amino-1-[1-(3-hydroxyphenyl)-6,8-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one
CID 59597106
1-[1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one
CID 46259329
tert-butyl N-[3-[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxopropyl]carbamate
CID 59597095
1-[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone
CID 59597068
6-chloro-1-(3-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde
CID 143312711
ethyl 7-[(1R)-6-methoxy-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-7-oxoheptanoate
CID 92773023
[(1R)-1-(3-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-fluorophenyl)methanone
CID 92730547
ethyl 2-[[(1S)-6-chloro-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]acetate
CID 92706550

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[1-(3-fluorophenyl)-6-propan-2-yl-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-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one (CID 59597096) is 3-amino-1-[1-(3-fluorophenyl)-6-propan-2-yl-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-propan-2-yl-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-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one is CC(C)c1ccc2[nH]c3c(c2c1)CCN(C(=O)CCN)C3c1cccc(F)c1.
What is the InChIKey of 3-amino-1-[1-(3-fluorophenyl)-6-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one?
The InChIKey is BIJZBTCTDRKDMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O/c1-14(2)15-6-7-20-19(13-15)18-9-11-27(21(28)8-10-25)23(22(18)26-20)16-4-3-5-17(24)12-16/h3-7,12-14,23,26H,8-11,25H2,1-2H3.
What are the key properties of 3-amino-1-[1-(3-fluorophenyl)-6-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one?
3-amino-1-[1-(3-fluorophenyl)-6-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one has a molecular weight of 379.48 g/mol, XLogP of 4.25, 4 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-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one is sourced from PubChem (CID 59597096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).