methyl 2-[5-bromo-4-[(4-chlorophenyl)methyl]-7-methylsulfonyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetate

C22H21BrClNO4S — CID 12968207

IUPACmethyl 2-[5-bromo-4-[(4-chlorophenyl)methyl]-7-methylsulfonyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetate
SMILESCOC(=O)CC1CCc2c1n(Cc1ccc(Cl)cc1)c1c(Br)cc(S(C)(=O)=O)cc21
InChIInChI=1S/C22H21BrClNO4S/c1-29-20(26)9-14-5-8-17-18-10-16(30(2,27)28)11-19(23)22(18)25(21(14)17)12-13-3-6-15(24)7-4-13/h3-4,6-7,10-11,14H,5,8-9,12H2,1-2H3
InChIKeyOPPSOXVSTGYFFY-UHFFFAOYSA-N
MW510.84 g/mol
LogP5.10
Rot. Bonds5

About methyl 2-[5-bromo-4-[(4-chlorophenyl)methyl]-7-methylsulfonyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetate

methyl 2-[5-bromo-4-[(4-chlorophenyl)methyl]-7-methylsulfonyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetate (PubChem CID 12968207) has the molecular formula C22H21BrClNO4S and a molecular weight of 510.84 g/mol. Its IUPAC name is methyl 2-[5-bromo-4-[(4-chlorophenyl)methyl]-7-methylsulfonyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-bromo-4-[(4-chlorophenyl)methyl]-7-methylsulfonyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetate
PubChem CID12968207
Molecular FormulaC22H21BrClNO4S
Molecular Weight510.84 g/mol
Exact Mass509.01
IUPAC Namemethyl 2-[5-bromo-4-[(4-chlorophenyl)methyl]-7-methylsulfonyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetate
SMILESCOC(=O)CC1CCc2c1n(Cc1ccc(Cl)cc1)c1c(Br)cc(S(C)(=O)=O)cc21
InChIInChI=1S/C22H21BrClNO4S/c1-29-20(26)9-14-5-8-17-18-10-16(30(2,27)28)11-19(23)22(18)25(21(14)17)12-13-3-6-15(24)7-4-13/h3-4,6-7,10-11,14H,5,8-9,12H2,1-2H3
InChIKeyOPPSOXVSTGYFFY-UHFFFAOYSA-N
XLogP5.10
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.84
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-bromo-4-[(4-chlorophenyl)methyl]-7-methylsulfonyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetate?
The IUPAC name of methyl 2-[5-bromo-4-[(4-chlorophenyl)methyl]-7-methylsulfonyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetate (CID 12968207) is methyl 2-[5-bromo-4-[(4-chlorophenyl)methyl]-7-methylsulfonyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetate.
What is the SMILES notation for methyl 2-[5-bromo-4-[(4-chlorophenyl)methyl]-7-methylsulfonyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetate?
The canonical SMILES for methyl 2-[5-bromo-4-[(4-chlorophenyl)methyl]-7-methylsulfonyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetate is COC(=O)CC1CCc2c1n(Cc1ccc(Cl)cc1)c1c(Br)cc(S(C)(=O)=O)cc21.
What is the InChIKey of methyl 2-[5-bromo-4-[(4-chlorophenyl)methyl]-7-methylsulfonyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetate?
The InChIKey is OPPSOXVSTGYFFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrClNO4S/c1-29-20(26)9-14-5-8-17-18-10-16(30(2,27)28)11-19(23)22(18)25(21(14)17)12-13-3-6-15(24)7-4-13/h3-4,6-7,10-11,14H,5,8-9,12H2,1-2H3.
What are the key properties of methyl 2-[5-bromo-4-[(4-chlorophenyl)methyl]-7-methylsulfonyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetate?
methyl 2-[5-bromo-4-[(4-chlorophenyl)methyl]-7-methylsulfonyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetate has a molecular weight of 510.84 g/mol, XLogP of 5.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-bromo-4-[(4-chlorophenyl)methyl]-7-methylsulfonyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetate is sourced from PubChem (CID 12968207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).