1-[4-amino-1-(4-fluorophenyl)-1,4-dioxobutan-2-yl]-1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylic acid

C23H20FN3O4 — CID 123811346

IUPAC1-[4-amino-1-(4-fluorophenyl)-1,4-dioxobutan-2-yl]-1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylic acid
SMILESNC(=O)CC(C(=O)c1ccc(F)cc1)C1CN=CC(C(=O)O)c2[nH]c3ccccc3c21
InChIInChI=1S/C23H20FN3O4/c24-13-7-5-12(6-8-13)22(29)15(9-19(25)28)16-10-26-11-17(23(30)31)21-20(16)14-3-1-2-4-18(14)27-21/h1-8,11,15-17,27H,9-10H2,(H2,25,28)(H,30,31)
InChIKeyFMMYDYBINNBPJF-UHFFFAOYSA-N
MW421.43 g/mol
LogP3.02
Rot. Bonds6

About 1-[4-amino-1-(4-fluorophenyl)-1,4-dioxobutan-2-yl]-1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylic acid

1-[4-amino-1-(4-fluorophenyl)-1,4-dioxobutan-2-yl]-1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylic acid (PubChem CID 123811346) has the molecular formula C23H20FN3O4 and a molecular weight of 421.43 g/mol. Its IUPAC name is 1-[4-amino-1-(4-fluorophenyl)-1,4-dioxobutan-2-yl]-1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylic acid.

Molecular Properties

Compound Name1-[4-amino-1-(4-fluorophenyl)-1,4-dioxobutan-2-yl]-1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylic acid
PubChem CID123811346
Molecular FormulaC23H20FN3O4
Molecular Weight421.43 g/mol
Exact Mass421.14
IUPAC Name1-[4-amino-1-(4-fluorophenyl)-1,4-dioxobutan-2-yl]-1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylic acid
SMILESNC(=O)CC(C(=O)c1ccc(F)cc1)C1CN=CC(C(=O)O)c2[nH]c3ccccc3c21
InChIInChI=1S/C23H20FN3O4/c24-13-7-5-12(6-8-13)22(29)15(9-19(25)28)16-10-26-11-17(23(30)31)21-20(16)14-3-1-2-4-18(14)27-21/h1-8,11,15-17,27H,9-10H2,(H2,25,28)(H,30,31)
InChIKeyFMMYDYBINNBPJF-UHFFFAOYSA-N
XLogP3.02
TPSA125.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[4-amino-1-(4-fluorophenyl)-1,4-dioxobutan-2-yl]-1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylic acid with MolForge

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Related Compounds

1-[1-(4-ethylanilino)-1-oxopropan-2-yl]-1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylic acid
CID 123256703
(1S,3R)-1-(4-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 745288
(2S)-1-(4-fluorobenzoyl)-1,2,3,6-tetrahydroazepino[4,5-b]indole-2,5-dicarboxylic acid
CID 68993854
1-(2-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 3599778
(1R,3S)-1-(2-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 744809
2-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)acetamide
CID 86001661
2-(5-fluoro-2-phenyl-1H-indol-3-yl)acetamide
CID 152609120
2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole-1-carboxylic acid
CID 12627214
[4-(4-fluorophenyl)piperazin-1-yl]-(2,3,4,9-tetrahydro-1H-carbazol-3-yl)methanone
CID 113203576
9H-carbazole;2-(4-fluorophenyl)acetic acid
CID 175926186
1-(4-fluorophenyl)-4-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)butan-1-one
CID 18621486
(2S)-2-[[(3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]butanediamide
CID 67917373

Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-1-(4-fluorophenyl)-1,4-dioxobutan-2-yl]-1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylic acid?
The IUPAC name of 1-[4-amino-1-(4-fluorophenyl)-1,4-dioxobutan-2-yl]-1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylic acid (CID 123811346) is 1-[4-amino-1-(4-fluorophenyl)-1,4-dioxobutan-2-yl]-1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylic acid.
What is the SMILES notation for 1-[4-amino-1-(4-fluorophenyl)-1,4-dioxobutan-2-yl]-1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylic acid?
The canonical SMILES for 1-[4-amino-1-(4-fluorophenyl)-1,4-dioxobutan-2-yl]-1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylic acid is NC(=O)CC(C(=O)c1ccc(F)cc1)C1CN=CC(C(=O)O)c2[nH]c3ccccc3c21.
What is the InChIKey of 1-[4-amino-1-(4-fluorophenyl)-1,4-dioxobutan-2-yl]-1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylic acid?
The InChIKey is FMMYDYBINNBPJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O4/c24-13-7-5-12(6-8-13)22(29)15(9-19(25)28)16-10-26-11-17(23(30)31)21-20(16)14-3-1-2-4-18(14)27-21/h1-8,11,15-17,27H,9-10H2,(H2,25,28)(H,30,31).
What are the key properties of 1-[4-amino-1-(4-fluorophenyl)-1,4-dioxobutan-2-yl]-1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylic acid?
1-[4-amino-1-(4-fluorophenyl)-1,4-dioxobutan-2-yl]-1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylic acid has a molecular weight of 421.43 g/mol, XLogP of 3.02, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-1-(4-fluorophenyl)-1,4-dioxobutan-2-yl]-1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylic acid is sourced from PubChem (CID 123811346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).