ethyl 6-chloro-1-(2,3-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C20H17ClF2N2O2 — CID 11749632

IUPACethyl 6-chloro-1-(2,3-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESCCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(F)c1F
InChIInChI=1S/C20H17ClF2N2O2/c1-2-27-20(26)25-9-8-12-14-10-11(21)6-7-16(14)24-18(12)19(25)13-4-3-5-15(22)17(13)23/h3-7,10,19,24H,2,8-9H2,1H3
InChIKeySVXKJLUCDKIRAY-UHFFFAOYSA-N
MW390.82 g/mol
LogP5.20
Rot. Bonds2

About ethyl 6-chloro-1-(2,3-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

ethyl 6-chloro-1-(2,3-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 11749632) has the molecular formula C20H17ClF2N2O2 and a molecular weight of 390.82 g/mol. Its IUPAC name is ethyl 6-chloro-1-(2,3-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-1-(2,3-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
PubChem CID11749632
Molecular FormulaC20H17ClF2N2O2
Molecular Weight390.82 g/mol
Exact Mass390.09
IUPAC Nameethyl 6-chloro-1-(2,3-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESCCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(F)c1F
InChIInChI=1S/C20H17ClF2N2O2/c1-2-27-20(26)25-9-8-12-14-10-11(21)6-7-16(14)24-18(12)19(25)13-4-3-5-15(22)17(13)23/h3-7,10,19,24H,2,8-9H2,1H3
InChIKeySVXKJLUCDKIRAY-UHFFFAOYSA-N
XLogP5.20
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.82
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze ethyl 6-chloro-1-(2,3-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate with MolForge

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Related Compounds

Spiro[3H-indole-3,1'-[1H]pyrido[3,4-b]indol]-2(1H)-one,5-chloro-6',7'-difluoro-2',3',4',9'-tetrahydro-3'-methyl-,(1'R,3'S)-
CID 46179405
1-benzhydryl-6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride
CID 168280315
(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-1-yl)urea
CID 2883009
6-chloro-1-(3-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4312383
2-[5-Chloro-2-(4-fluorophenyl)-1H-indol-3-YL]-N,N-dihexylacetamide
CID 10096284
6-Chloro-1-(4-methylphenyl)-2-(3-phenylpropanoyl)-2,3,4,9-tetrahydro-1H-beta-carboline
CID 11661899
1-[(1S)-6-chloro-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one
CID 11718901
3-Amino-1-(6-chloro-1-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one
CID 46224838
(3S,3'R)-5-chloro-6',7'-difluoro-3'-methylspiro[1H-indole-3,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-2-one
CID 46867927
6-chloro-1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 57888414
1-(8-chloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)ethanone
CID 29133832
N-(4-chlorophenyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxamide
CID 931460

Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-1-(2,3-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The IUPAC name of ethyl 6-chloro-1-(2,3-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 11749632) is ethyl 6-chloro-1-(2,3-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.
What is the SMILES notation for ethyl 6-chloro-1-(2,3-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The canonical SMILES for ethyl 6-chloro-1-(2,3-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(F)c1F.
What is the InChIKey of ethyl 6-chloro-1-(2,3-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The InChIKey is SVXKJLUCDKIRAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF2N2O2/c1-2-27-20(26)25-9-8-12-14-10-11(21)6-7-16(14)24-18(12)19(25)13-4-3-5-15(22)17(13)23/h3-7,10,19,24H,2,8-9H2,1H3.
What are the key properties of ethyl 6-chloro-1-(2,3-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
ethyl 6-chloro-1-(2,3-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 390.82 g/mol, XLogP of 5.20, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-1-(2,3-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 11749632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).