ethyl 3-[(2,4-dichlorophenyl)carbamoyl]-8-fluoro-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate

C22H18Cl2FN3O3 — CID 66640279

IUPACethyl 3-[(2,4-dichlorophenyl)carbamoyl]-8-fluoro-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
SMILESCCOC(=O)C1=CN(C(=O)Nc2ccc(Cl)cc2Cl)CCc2c1[nH]c1cc(F)ccc21
InChIInChI=1S/C22H18Cl2FN3O3/c1-2-31-21(29)16-11-28(22(30)27-18-6-3-12(23)9-17(18)24)8-7-15-14-5-4-13(25)10-19(14)26-20(15)16/h3-6,9-11,26H,2,7-8H2,1H3,(H,27,30)
InChIKeyRGNDCBRKGZNMOP-UHFFFAOYSA-N
MW462.31 g/mol
LogP5.61
Rot. Bonds3

About ethyl 3-[(2,4-dichlorophenyl)carbamoyl]-8-fluoro-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate

ethyl 3-[(2,4-dichlorophenyl)carbamoyl]-8-fluoro-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate (PubChem CID 66640279) has the molecular formula C22H18Cl2FN3O3 and a molecular weight of 462.31 g/mol. Its IUPAC name is ethyl 3-[(2,4-dichlorophenyl)carbamoyl]-8-fluoro-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(2,4-dichlorophenyl)carbamoyl]-8-fluoro-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
PubChem CID66640279
Molecular FormulaC22H18Cl2FN3O3
Molecular Weight462.31 g/mol
Exact Mass461.07
IUPAC Nameethyl 3-[(2,4-dichlorophenyl)carbamoyl]-8-fluoro-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
SMILESCCOC(=O)C1=CN(C(=O)Nc2ccc(Cl)cc2Cl)CCc2c1[nH]c1cc(F)ccc21
InChIInChI=1S/C22H18Cl2FN3O3/c1-2-31-21(29)16-11-28(22(30)27-18-6-3-12(23)9-17(18)24)8-7-15-14-5-4-13(25)10-19(14)26-20(15)16/h3-6,9-11,26H,2,7-8H2,1H3,(H,27,30)
InChIKeyRGNDCBRKGZNMOP-UHFFFAOYSA-N
XLogP5.61
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.31
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze ethyl 3-[(2,4-dichlorophenyl)carbamoyl]-8-fluoro-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate with MolForge

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Related Compounds

ethyl 3-[(2,3,4-trifluorophenyl)carbamoyl]-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640476
ethyl 3-(2,4-dichlorobenzoyl)-9-fluoro-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640407
propyl 3-(2,4-dichlorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640787
ethyl 3-(2,4-dichlorobenzoyl)-9-methoxy-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66641017
ethyl 3-(pentylcarbamoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66641153
ethyl 9-bromo-3-(4-chlorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640793
ethyl 3-(3,5-difluorobenzoyl)-7-methyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640532
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-benzoylbenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640269
propan-2-yl 3-(2,4-dichlorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640202
ethyl 3-(4-tert-butylbenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640594

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2,4-dichlorophenyl)carbamoyl]-8-fluoro-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate?
The IUPAC name of ethyl 3-[(2,4-dichlorophenyl)carbamoyl]-8-fluoro-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate (CID 66640279) is ethyl 3-[(2,4-dichlorophenyl)carbamoyl]-8-fluoro-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate.
What is the SMILES notation for ethyl 3-[(2,4-dichlorophenyl)carbamoyl]-8-fluoro-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate?
The canonical SMILES for ethyl 3-[(2,4-dichlorophenyl)carbamoyl]-8-fluoro-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate is CCOC(=O)C1=CN(C(=O)Nc2ccc(Cl)cc2Cl)CCc2c1[nH]c1cc(F)ccc21.
What is the InChIKey of ethyl 3-[(2,4-dichlorophenyl)carbamoyl]-8-fluoro-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate?
The InChIKey is RGNDCBRKGZNMOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2FN3O3/c1-2-31-21(29)16-11-28(22(30)27-18-6-3-12(23)9-17(18)24)8-7-15-14-5-4-13(25)10-19(14)26-20(15)16/h3-6,9-11,26H,2,7-8H2,1H3,(H,27,30).
What are the key properties of ethyl 3-[(2,4-dichlorophenyl)carbamoyl]-8-fluoro-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate?
ethyl 3-[(2,4-dichlorophenyl)carbamoyl]-8-fluoro-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate has a molecular weight of 462.31 g/mol, XLogP of 5.61, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2,4-dichlorophenyl)carbamoyl]-8-fluoro-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate is sourced from PubChem (CID 66640279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).