(4-fluorobenzoyl) 2-methyl-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate

C21H17FN2O3 — CID 87670471

IUPAC(4-fluorobenzoyl) 2-methyl-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate
SMILESCC1Cc2c([nH]c3ccccc23)C(C(=O)OC(=O)c2ccc(F)cc2)=CN1
InChIInChI=1S/C21H17FN2O3/c1-12-10-16-15-4-2-3-5-18(15)24-19(16)17(11-23-12)21(26)27-20(25)13-6-8-14(22)9-7-13/h2-9,11-12,23-24H,10H2,1H3
InChIKeyHFKHLWXFRILRCJ-UHFFFAOYSA-N
MW364.38 g/mol
LogP3.57
Rot. Bonds2

About (4-fluorobenzoyl) 2-methyl-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate

(4-fluorobenzoyl) 2-methyl-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate (PubChem CID 87670471) has the molecular formula C21H17FN2O3 and a molecular weight of 364.38 g/mol. Its IUPAC name is (4-fluorobenzoyl) 2-methyl-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate.

Molecular Properties

Compound Name(4-fluorobenzoyl) 2-methyl-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate
PubChem CID87670471
Molecular FormulaC21H17FN2O3
Molecular Weight364.38 g/mol
Exact Mass364.12
IUPAC Name(4-fluorobenzoyl) 2-methyl-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate
SMILESCC1Cc2c([nH]c3ccccc23)C(C(=O)OC(=O)c2ccc(F)cc2)=CN1
InChIInChI=1S/C21H17FN2O3/c1-12-10-16-15-4-2-3-5-18(15)24-19(16)17(11-23-12)21(26)27-20(25)13-6-8-14(22)9-7-13/h2-9,11-12,23-24H,10H2,1H3
InChIKeyHFKHLWXFRILRCJ-UHFFFAOYSA-N
XLogP3.57
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1,2,3,6-tetrahydroazepino[4,5-b]indole-2,5-dicarboxylic acid
CID 66768541
diethyl (2S)-3-(4-fluorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-2,5-dicarboxylate
CID 66640662
tert-butyl 4-[(1S,3S)-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]benzoate
CID 177311349
(2S)-1-(4-fluorobenzoyl)-1,2,3,6-tetrahydroazepino[4,5-b]indole-2,5-dicarboxylic acid
CID 68993854
3-benzoyl-2-methyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylic acid
CID 68994218
propan-2-yl 1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate
CID 25223167
(1R,3R)-1,3-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 670862
(1S,3S)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
CID 15674747
propan-2-yl 3-(3,4-difluorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 58171806
methyl (2S)-2-(4-fluorophenyl)-2,6,7,12-tetrahydroindolo[2,3-a]quinolizine-1-carboxylate
CID 56849959
(1S,3S)-1-(4-methoxycarbonylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 6996466
(1S,3R)-1-(4-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 745288

Frequently Asked Questions

What is the IUPAC name of (4-fluorobenzoyl) 2-methyl-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate?
The IUPAC name of (4-fluorobenzoyl) 2-methyl-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate (CID 87670471) is (4-fluorobenzoyl) 2-methyl-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate.
What is the SMILES notation for (4-fluorobenzoyl) 2-methyl-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate?
The canonical SMILES for (4-fluorobenzoyl) 2-methyl-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate is CC1Cc2c([nH]c3ccccc23)C(C(=O)OC(=O)c2ccc(F)cc2)=CN1.
What is the InChIKey of (4-fluorobenzoyl) 2-methyl-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate?
The InChIKey is HFKHLWXFRILRCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2O3/c1-12-10-16-15-4-2-3-5-18(15)24-19(16)17(11-23-12)21(26)27-20(25)13-6-8-14(22)9-7-13/h2-9,11-12,23-24H,10H2,1H3.
What are the key properties of (4-fluorobenzoyl) 2-methyl-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate?
(4-fluorobenzoyl) 2-methyl-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate has a molecular weight of 364.38 g/mol, XLogP of 3.57, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorobenzoyl) 2-methyl-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate is sourced from PubChem (CID 87670471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).