ethyl 1-(2-chloro-4-methylphenyl)-6,7-difluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate

C21H19ClF2N2O2 — CID 145074617

IUPACethyl 1-(2-chloro-4-methylphenyl)-6,7-difluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
SMILESCCOC(=O)C1Cc2c([nH]c3cc(F)c(F)cc23)C(c2ccc(C)cc2Cl)N1
InChIInChI=1S/C21H19ClF2N2O2/c1-3-28-21(27)18-8-13-12-7-15(23)16(24)9-17(12)25-20(13)19(26-18)11-5-4-10(2)6-14(11)22/h4-7,9,18-19,25-26H,3,8H2,1-2H3
InChIKeyDSQAZQMERCXVOU-UHFFFAOYSA-N
MW404.84 g/mol
LogP4.57
Rot. Bonds3

About ethyl 1-(2-chloro-4-methylphenyl)-6,7-difluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate

ethyl 1-(2-chloro-4-methylphenyl)-6,7-difluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 145074617) has the molecular formula C21H19ClF2N2O2 and a molecular weight of 404.84 g/mol. Its IUPAC name is ethyl 1-(2-chloro-4-methylphenyl)-6,7-difluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-chloro-4-methylphenyl)-6,7-difluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID145074617
Molecular FormulaC21H19ClF2N2O2
Molecular Weight404.84 g/mol
Exact Mass404.11
IUPAC Nameethyl 1-(2-chloro-4-methylphenyl)-6,7-difluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
SMILESCCOC(=O)C1Cc2c([nH]c3cc(F)c(F)cc23)C(c2ccc(C)cc2Cl)N1
InChIInChI=1S/C21H19ClF2N2O2/c1-3-28-21(27)18-8-13-12-7-15(23)16(24)9-17(12)25-20(13)19(26-18)11-5-4-10(2)6-14(11)22/h4-7,9,18-19,25-26H,3,8H2,1-2H3
InChIKeyDSQAZQMERCXVOU-UHFFFAOYSA-N
XLogP4.57
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.84
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 1-(2-chloro-4-methylphenyl)-6,7-difluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate with MolForge

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Related Compounds

1-(2,4-dichlorophenyl)-6,7-difluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 121344365
methyl (1S,3S)-1-(2-chloro-4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 121344373
ethyl (1S,3S)-1-(2-hydroxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 170695108
methyl 1-(5-chloro-2-ethoxy-4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 5192318
(1S,3S)-1-(2,4-dichlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
CID 121344420
ethyl 6-chloro-7-fluoro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxylate
CID 24800969
(1R,3S)-1-(2,4-dichlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 987146
ethyl (1S,3S)-1-(4-ethylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 46704134
ethyl 1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate chloride
CID 21179161
(1R,3R)-1-(2,4-dichlorophenyl)-N-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
CID 121344423
methyl 1-(5-chloro-2-methoxy-4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 4016868
methyl 1-(2-chloro-6-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 3445222

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-chloro-4-methylphenyl)-6,7-difluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of ethyl 1-(2-chloro-4-methylphenyl)-6,7-difluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate (CID 145074617) is ethyl 1-(2-chloro-4-methylphenyl)-6,7-difluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for ethyl 1-(2-chloro-4-methylphenyl)-6,7-difluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for ethyl 1-(2-chloro-4-methylphenyl)-6,7-difluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate is CCOC(=O)C1Cc2c([nH]c3cc(F)c(F)cc23)C(c2ccc(C)cc2Cl)N1.
What is the InChIKey of ethyl 1-(2-chloro-4-methylphenyl)-6,7-difluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is DSQAZQMERCXVOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF2N2O2/c1-3-28-21(27)18-8-13-12-7-15(23)16(24)9-17(12)25-20(13)19(26-18)11-5-4-10(2)6-14(11)22/h4-7,9,18-19,25-26H,3,8H2,1-2H3.
What are the key properties of ethyl 1-(2-chloro-4-methylphenyl)-6,7-difluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
ethyl 1-(2-chloro-4-methylphenyl)-6,7-difluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 404.84 g/mol, XLogP of 4.57, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-chloro-4-methylphenyl)-6,7-difluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 145074617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).