methyl 2-[[1-carbamoyl-4-[[2-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-cyclopenta[b]indol-8-yl]oxy]acetate

C23H21F3N2O4 — CID 10182116

IUPACmethyl 2-[[1-carbamoyl-4-[[2-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-cyclopenta[b]indol-8-yl]oxy]acetate
SMILESCOC(=O)COc1cccc2c1c1c(n2Cc2ccccc2C(F)(F)F)CCC1C(N)=O
InChIInChI=1S/C23H21F3N2O4/c1-31-19(29)12-32-18-8-4-7-16-21(18)20-14(22(27)30)9-10-17(20)28(16)11-13-5-2-3-6-15(13)23(24,25)26/h2-8,14H,9-12H2,1H3,(H2,27,30)
InChIKeyRSYBNWMYEMYATP-UHFFFAOYSA-N
MW446.43 g/mol
LogP3.78
Rot. Bonds6

About methyl 2-[[1-carbamoyl-4-[[2-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-cyclopenta[b]indol-8-yl]oxy]acetate

methyl 2-[[1-carbamoyl-4-[[2-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-cyclopenta[b]indol-8-yl]oxy]acetate (PubChem CID 10182116) has the molecular formula C23H21F3N2O4 and a molecular weight of 446.43 g/mol. Its IUPAC name is methyl 2-[[1-carbamoyl-4-[[2-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-cyclopenta[b]indol-8-yl]oxy]acetate.

Molecular Properties

Compound Namemethyl 2-[[1-carbamoyl-4-[[2-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-cyclopenta[b]indol-8-yl]oxy]acetate
PubChem CID10182116
Molecular FormulaC23H21F3N2O4
Molecular Weight446.43 g/mol
Exact Mass446.15
IUPAC Namemethyl 2-[[1-carbamoyl-4-[[2-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-cyclopenta[b]indol-8-yl]oxy]acetate
SMILESCOC(=O)COc1cccc2c1c1c(n2Cc2ccccc2C(F)(F)F)CCC1C(N)=O
InChIInChI=1S/C23H21F3N2O4/c1-31-19(29)12-32-18-8-4-7-16-21(18)20-14(22(27)30)9-10-17(20)28(16)11-13-5-2-3-6-15(13)23(24,25)26/h2-8,14H,9-12H2,1H3,(H2,27,30)
InChIKeyRSYBNWMYEMYATP-UHFFFAOYSA-N
XLogP3.78
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[1-carbamoyl-4-[[2-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-cyclopenta[b]indol-8-yl]oxy]acetate with MolForge

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Related Compounds

methyl 2-[[1-carbamoyl-4-(naphthalen-1-ylmethyl)-2,3-dihydro-1H-cyclopenta[b]indol-8-yl]oxy]acetate
CID 91380616
methyl 2-[[1-carbamoyl-4-[(4-phenylphenyl)methyl]-2,3-dihydro-1H-cyclopenta[b]indol-8-yl]oxy]acetate
CID 91493114
methyl 2-[[1-carbamoyl-4-[(3,5-dimethylphenyl)methyl]-2,3-dihydro-1H-cyclopenta[b]indol-8-yl]oxy]acetate
CID 91059457
methyl 2-[[1-carbamoyl-4-[(4-cycloheptylphenyl)methyl]-2,3-dihydro-1H-cyclopenta[b]indol-8-yl]oxy]acetate
CID 91477634
2-[[1-carbamoyl-4-[(2-cyclopropylphenyl)methyl]-2,3-dihydro-1H-cyclopenta[b]indol-8-yl]oxy]acetic acid
CID 21074259
methyl 2-[[10-carbamoyl-5-[(4-methoxyphenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetate
CID 90866602
methyl 2-[[10-carbamoyl-5-[(4-phenoxyphenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetate
CID 91029478
methyl 2-[[10-carbamoyl-5-[(4-cyanophenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetate
CID 91458482
2-[[5-[(2-acetamidophenyl)methyl]-10-carbamoyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetic acid
CID 10275629
2-[[1-carbamoyl-4-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-cyclopenta[b]indol-8-yl]oxy]acetic acid
CID 10271234
2-morpholin-4-ylethyl 2-[(4-benzyl-1-carbamoyl-2,3-dihydro-1H-cyclopenta[b]indol-8-yl)oxy]acetate
CID 10227506
acetyl-[2-[(5-benzyl-10-carbamoyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl)oxy]acetyl]oxy-diethylazanium
CID 91018935

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-carbamoyl-4-[[2-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-cyclopenta[b]indol-8-yl]oxy]acetate?
The IUPAC name of methyl 2-[[1-carbamoyl-4-[[2-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-cyclopenta[b]indol-8-yl]oxy]acetate (CID 10182116) is methyl 2-[[1-carbamoyl-4-[[2-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-cyclopenta[b]indol-8-yl]oxy]acetate.
What is the SMILES notation for methyl 2-[[1-carbamoyl-4-[[2-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-cyclopenta[b]indol-8-yl]oxy]acetate?
The canonical SMILES for methyl 2-[[1-carbamoyl-4-[[2-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-cyclopenta[b]indol-8-yl]oxy]acetate is COC(=O)COc1cccc2c1c1c(n2Cc2ccccc2C(F)(F)F)CCC1C(N)=O.
What is the InChIKey of methyl 2-[[1-carbamoyl-4-[[2-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-cyclopenta[b]indol-8-yl]oxy]acetate?
The InChIKey is RSYBNWMYEMYATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N2O4/c1-31-19(29)12-32-18-8-4-7-16-21(18)20-14(22(27)30)9-10-17(20)28(16)11-13-5-2-3-6-15(13)23(24,25)26/h2-8,14H,9-12H2,1H3,(H2,27,30).
What are the key properties of methyl 2-[[1-carbamoyl-4-[[2-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-cyclopenta[b]indol-8-yl]oxy]acetate?
methyl 2-[[1-carbamoyl-4-[[2-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-cyclopenta[b]indol-8-yl]oxy]acetate has a molecular weight of 446.43 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-carbamoyl-4-[[2-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-cyclopenta[b]indol-8-yl]oxy]acetate is sourced from PubChem (CID 10182116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).