methyl 6,6-difluoro-9-(2-phenoxyethyl)-7,8-dihydro-5H-carbazole-3-carboxylate

C22H21F2NO3 — CID 177149426

IUPACmethyl 6,6-difluoro-9-(2-phenoxyethyl)-7,8-dihydro-5H-carbazole-3-carboxylate
SMILESCOC(=O)c1ccc2c(c1)c1c(n2CCOc2ccccc2)CCC(F)(F)C1
InChIInChI=1S/C22H21F2NO3/c1-27-21(26)15-7-8-19-17(13-15)18-14-22(23,24)10-9-20(18)25(19)11-12-28-16-5-3-2-4-6-16/h2-8,13H,9-12,14H2,1H3
InChIKeyGXZCMHQSDBNUTD-UHFFFAOYSA-N
MW385.41 g/mol
LogP4.63
Rot. Bonds5

About methyl 6,6-difluoro-9-(2-phenoxyethyl)-7,8-dihydro-5H-carbazole-3-carboxylate

methyl 6,6-difluoro-9-(2-phenoxyethyl)-7,8-dihydro-5H-carbazole-3-carboxylate (PubChem CID 177149426) has the molecular formula C22H21F2NO3 and a molecular weight of 385.41 g/mol. Its IUPAC name is methyl 6,6-difluoro-9-(2-phenoxyethyl)-7,8-dihydro-5H-carbazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 6,6-difluoro-9-(2-phenoxyethyl)-7,8-dihydro-5H-carbazole-3-carboxylate
PubChem CID177149426
Molecular FormulaC22H21F2NO3
Molecular Weight385.41 g/mol
Exact Mass385.15
IUPAC Namemethyl 6,6-difluoro-9-(2-phenoxyethyl)-7,8-dihydro-5H-carbazole-3-carboxylate
SMILESCOC(=O)c1ccc2c(c1)c1c(n2CCOc2ccccc2)CCC(F)(F)C1
InChIInChI=1S/C22H21F2NO3/c1-27-21(26)15-7-8-19-17(13-15)18-14-22(23,24)10-9-20(18)25(19)11-12-28-16-5-3-2-4-6-16/h2-8,13H,9-12,14H2,1H3
InChIKeyGXZCMHQSDBNUTD-UHFFFAOYSA-N
XLogP4.63
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.41
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[6,6-difluoro-9-(2-phenoxyethyl)-7,8-dihydro-5H-carbazol-3-yl]-1-(2-methoxyethyl)benzimidazole-5-carboxylate
CID 177149274
methyl 9-ethyl-6,6-dimethyl-7,8-dihydro-5H-carbazole-3-carboxylate
CID 68883697
methyl 9-butyl-5,6,7,8-tetrahydrocarbazole-3-carboxylate
CID 23938891
methyl 4-(4-carbazol-9-ylbutoxy)benzoate
CID 68934986
ethane;methyl 9-[3-(2-ethylimidazol-1-yl)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
CID 143849916
methyl 3-[2-(3-formyl-2-methylindol-1-yl)ethoxy]benzoate
CID 176898922
methyl 4-[(1S)-1-[[(2S)-4,4-difluoro-1-(2-phenoxyethyl)piperidine-2-carbonyl]amino]ethyl]benzoate
CID 122530121
methyl 4-[(1S)-1-[[(2R)-4,4-difluoro-1-(2-phenoxyethyl)piperidine-2-carbonyl]amino]ethyl]benzoate
CID 122530130
methyl 9-[1-(benzenesulfonyl)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
CID 69164121
methyl 9-phenylcarbazole-3-carboxylate
CID 164892004
methyl 3-bromo-4-(2-phenoxyethoxy)benzoate
CID 54793322
methyl 3-amino-4-(2-phenoxyethoxy)benzoate
CID 61305621

Frequently Asked Questions

What is the IUPAC name of methyl 6,6-difluoro-9-(2-phenoxyethyl)-7,8-dihydro-5H-carbazole-3-carboxylate?
The IUPAC name of methyl 6,6-difluoro-9-(2-phenoxyethyl)-7,8-dihydro-5H-carbazole-3-carboxylate (CID 177149426) is methyl 6,6-difluoro-9-(2-phenoxyethyl)-7,8-dihydro-5H-carbazole-3-carboxylate.
What is the SMILES notation for methyl 6,6-difluoro-9-(2-phenoxyethyl)-7,8-dihydro-5H-carbazole-3-carboxylate?
The canonical SMILES for methyl 6,6-difluoro-9-(2-phenoxyethyl)-7,8-dihydro-5H-carbazole-3-carboxylate is COC(=O)c1ccc2c(c1)c1c(n2CCOc2ccccc2)CCC(F)(F)C1.
What is the InChIKey of methyl 6,6-difluoro-9-(2-phenoxyethyl)-7,8-dihydro-5H-carbazole-3-carboxylate?
The InChIKey is GXZCMHQSDBNUTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2NO3/c1-27-21(26)15-7-8-19-17(13-15)18-14-22(23,24)10-9-20(18)25(19)11-12-28-16-5-3-2-4-6-16/h2-8,13H,9-12,14H2,1H3.
What are the key properties of methyl 6,6-difluoro-9-(2-phenoxyethyl)-7,8-dihydro-5H-carbazole-3-carboxylate?
methyl 6,6-difluoro-9-(2-phenoxyethyl)-7,8-dihydro-5H-carbazole-3-carboxylate has a molecular weight of 385.41 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6,6-difluoro-9-(2-phenoxyethyl)-7,8-dihydro-5H-carbazole-3-carboxylate is sourced from PubChem (CID 177149426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).