ethyl 3-[(2,3,4-trifluorophenyl)carbamoyl]-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate

C22H18F3N3O3 — CID 66640476

IUPACethyl 3-[(2,3,4-trifluorophenyl)carbamoyl]-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
SMILESCCOC(=O)C1=CN(C(=O)Nc2ccc(F)c(F)c2F)CCc2c1[nH]c1ccccc21
InChIInChI=1S/C22H18F3N3O3/c1-2-31-21(29)14-11-28(22(30)27-17-8-7-15(23)18(24)19(17)25)10-9-13-12-5-3-4-6-16(12)26-20(13)14/h3-8,11,26H,2,9-10H2,1H3,(H,27,30)
InChIKeyOMPPRXYVOOWHSK-UHFFFAOYSA-N
MW429.40 g/mol
LogP4.58
Rot. Bonds3

About ethyl 3-[(2,3,4-trifluorophenyl)carbamoyl]-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate

ethyl 3-[(2,3,4-trifluorophenyl)carbamoyl]-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate (PubChem CID 66640476) has the molecular formula C22H18F3N3O3 and a molecular weight of 429.40 g/mol. Its IUPAC name is ethyl 3-[(2,3,4-trifluorophenyl)carbamoyl]-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(2,3,4-trifluorophenyl)carbamoyl]-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
PubChem CID66640476
Molecular FormulaC22H18F3N3O3
Molecular Weight429.40 g/mol
Exact Mass429.13
IUPAC Nameethyl 3-[(2,3,4-trifluorophenyl)carbamoyl]-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
SMILESCCOC(=O)C1=CN(C(=O)Nc2ccc(F)c(F)c2F)CCc2c1[nH]c1ccccc21
InChIInChI=1S/C22H18F3N3O3/c1-2-31-21(29)14-11-28(22(30)27-17-8-7-15(23)18(24)19(17)25)10-9-13-12-5-3-4-6-16(12)26-20(13)14/h3-8,11,26H,2,9-10H2,1H3,(H,27,30)
InChIKeyOMPPRXYVOOWHSK-UHFFFAOYSA-N
XLogP4.58
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.40
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze ethyl 3-[(2,3,4-trifluorophenyl)carbamoyl]-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate with MolForge

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Related Compounds

ethyl 3-[(2,4-dichlorophenyl)carbamoyl]-8-fluoro-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640279
ethyl 3-(pentylcarbamoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66641153
ethyl 3-[(2-butoxy-2-oxoethyl)carbamoyl]-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640921
ethyl 3-[4-(trifluoromethyl)benzoyl]-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66639940
ethyl 3-(4-chloro-2-methylbenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66641043
ethyl 3-(4-benzoylbenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640269
ethyl 3-(3-methyl-1-benzofuran-2-carbonyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640854
ethyl 3-(4-tert-butylbenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640594
ethyl 3-(thiophene-3-carbonyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66641144
ethyl 3-[ethyl-(2-methylphenyl)carbamoyl]-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640433
ethyl 3-benzoyl-7-methyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640504
ethyl 3-(2,4-dichlorobenzoyl)-9-fluoro-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640407

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2,3,4-trifluorophenyl)carbamoyl]-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate?
The IUPAC name of ethyl 3-[(2,3,4-trifluorophenyl)carbamoyl]-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate (CID 66640476) is ethyl 3-[(2,3,4-trifluorophenyl)carbamoyl]-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate.
What is the SMILES notation for ethyl 3-[(2,3,4-trifluorophenyl)carbamoyl]-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate?
The canonical SMILES for ethyl 3-[(2,3,4-trifluorophenyl)carbamoyl]-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate is CCOC(=O)C1=CN(C(=O)Nc2ccc(F)c(F)c2F)CCc2c1[nH]c1ccccc21.
What is the InChIKey of ethyl 3-[(2,3,4-trifluorophenyl)carbamoyl]-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate?
The InChIKey is OMPPRXYVOOWHSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O3/c1-2-31-21(29)14-11-28(22(30)27-17-8-7-15(23)18(24)19(17)25)10-9-13-12-5-3-4-6-16(12)26-20(13)14/h3-8,11,26H,2,9-10H2,1H3,(H,27,30).
What are the key properties of ethyl 3-[(2,3,4-trifluorophenyl)carbamoyl]-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate?
ethyl 3-[(2,3,4-trifluorophenyl)carbamoyl]-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate has a molecular weight of 429.40 g/mol, XLogP of 4.58, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2,3,4-trifluorophenyl)carbamoyl]-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate is sourced from PubChem (CID 66640476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).