2-[[1-[(2-bromophenyl)methyl]-2-methyl-7,8-dihydro-6H-cyclopenta[g]indol-4-yl]oxy]acetic acid

C21H20BrNO3 — CID 22268702

IUPAC2-[[1-[(2-bromophenyl)methyl]-2-methyl-7,8-dihydro-6H-cyclopenta[g]indol-4-yl]oxy]acetic acid
SMILESCc1cc2c(OCC(=O)O)cc3c(c2n1Cc1ccccc1Br)CCC3
InChIInChI=1S/C21H20BrNO3/c1-13-9-17-19(26-12-20(24)25)10-14-6-4-7-16(14)21(17)23(13)11-15-5-2-3-8-18(15)22/h2-3,5,8-10H,4,6-7,11-12H2,1H3,(H,24,25)
InChIKeyUWBYPRXTBSKYRB-UHFFFAOYSA-N
MW414.30 g/mol
LogP4.71
Rot. Bonds5

About 2-[[1-[(2-bromophenyl)methyl]-2-methyl-7,8-dihydro-6H-cyclopenta[g]indol-4-yl]oxy]acetic acid

2-[[1-[(2-bromophenyl)methyl]-2-methyl-7,8-dihydro-6H-cyclopenta[g]indol-4-yl]oxy]acetic acid (PubChem CID 22268702) has the molecular formula C21H20BrNO3 and a molecular weight of 414.30 g/mol. Its IUPAC name is 2-[[1-[(2-bromophenyl)methyl]-2-methyl-7,8-dihydro-6H-cyclopenta[g]indol-4-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[1-[(2-bromophenyl)methyl]-2-methyl-7,8-dihydro-6H-cyclopenta[g]indol-4-yl]oxy]acetic acid
PubChem CID22268702
Molecular FormulaC21H20BrNO3
Molecular Weight414.30 g/mol
Exact Mass413.06
IUPAC Name2-[[1-[(2-bromophenyl)methyl]-2-methyl-7,8-dihydro-6H-cyclopenta[g]indol-4-yl]oxy]acetic acid
SMILESCc1cc2c(OCC(=O)O)cc3c(c2n1Cc1ccccc1Br)CCC3
InChIInChI=1S/C21H20BrNO3/c1-13-9-17-19(26-12-20(24)25)10-14-6-4-7-16(14)21(17)23(13)11-15-5-2-3-8-18(15)22/h2-3,5,8-10H,4,6-7,11-12H2,1H3,(H,24,25)
InChIKeyUWBYPRXTBSKYRB-UHFFFAOYSA-N
XLogP4.71
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.30
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[[1-[(2-bromophenyl)methyl]-2-methyl-7,8-dihydro-6H-cyclopenta[g]indol-4-yl]oxy]acetic acid with MolForge

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Related Compounds

2-[(1-benzyl-2-methyl-7,8-dihydro-6H-cyclopenta[g]indol-4-yl)oxy]acetic acid
CID 22268689
1-[(2-bromophenyl)methyl]-4-methoxy-2-methyl-7,8-dihydro-6H-cyclopenta[g]indole;ethane
CID 142148788
methyl 2-[[1-[(2-bromophenyl)methyl]-2-methyl-7,8-dihydro-6H-cyclopenta[g]indol-4-yl]oxy]acetate;methyl 2-[[1-[(2-bromophenyl)methyl]-2-methyl-3-oxamoyl-7,8-dihydro-6H-cyclopenta[g]indol-4-yl]oxy]acetate
CID 158081215
methyl 2-[[1-[(4-fluorophenyl)methyl]-2-methyl-7,8-dihydro-6H-cyclopenta[g]indol-4-yl]oxy]acetate
CID 11474082
1-(1-benzyl-4-methoxy-7,8-dihydro-6H-cyclopenta[g]indol-2-yl)ethanone
CID 11336158
2-[(3-acetyl-1-benzyl-2-methyl-6,7,8,9-tetrahydrobenzo[g]indol-4-yl)oxy]acetic acid;formamide
CID 142148716
2-[4-[2-(benzenesulfonamido)-2-oxoethoxy]-1-benzyl-2-methyl-7,8-dihydro-6H-cyclopenta[g]indol-3-yl]-2-oxoacetamide;2-[(1-benzyl-2-methyl-3-oxamoyl-7,8-dihydro-6H-cyclopenta[g]indol-4-yl)oxy]acetic acid
CID 159443697
2-[(6-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-1-phenylethanone
CID 150180043
2-[4-[2-(benzenesulfonamido)-2-oxoethoxy]-1-benzyl-2-methyl-6,7,8,9-tetrahydrobenzo[g]indol-3-yl]-2-oxoacetamide
CID 11365008
2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)acetic acid;undecane
CID 144530231
1-[(2-bromophenyl)methyl]-4-[(4-methylphenyl)methyl]piperazine;oxalic acid
CID 17367315
2-[[1-[(2E,4E)-2-ethyl-5-fluorohexa-2,4-dienyl]-2-methyl-3-oxaldehydoyl-7,8-dihydro-6H-cyclopenta[g]indol-4-yl]oxy]acetic acid
CID 142148700

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(2-bromophenyl)methyl]-2-methyl-7,8-dihydro-6H-cyclopenta[g]indol-4-yl]oxy]acetic acid?
The IUPAC name of 2-[[1-[(2-bromophenyl)methyl]-2-methyl-7,8-dihydro-6H-cyclopenta[g]indol-4-yl]oxy]acetic acid (CID 22268702) is 2-[[1-[(2-bromophenyl)methyl]-2-methyl-7,8-dihydro-6H-cyclopenta[g]indol-4-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[1-[(2-bromophenyl)methyl]-2-methyl-7,8-dihydro-6H-cyclopenta[g]indol-4-yl]oxy]acetic acid?
The canonical SMILES for 2-[[1-[(2-bromophenyl)methyl]-2-methyl-7,8-dihydro-6H-cyclopenta[g]indol-4-yl]oxy]acetic acid is Cc1cc2c(OCC(=O)O)cc3c(c2n1Cc1ccccc1Br)CCC3.
What is the InChIKey of 2-[[1-[(2-bromophenyl)methyl]-2-methyl-7,8-dihydro-6H-cyclopenta[g]indol-4-yl]oxy]acetic acid?
The InChIKey is UWBYPRXTBSKYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrNO3/c1-13-9-17-19(26-12-20(24)25)10-14-6-4-7-16(14)21(17)23(13)11-15-5-2-3-8-18(15)22/h2-3,5,8-10H,4,6-7,11-12H2,1H3,(H,24,25).
What are the key properties of 2-[[1-[(2-bromophenyl)methyl]-2-methyl-7,8-dihydro-6H-cyclopenta[g]indol-4-yl]oxy]acetic acid?
2-[[1-[(2-bromophenyl)methyl]-2-methyl-7,8-dihydro-6H-cyclopenta[g]indol-4-yl]oxy]acetic acid has a molecular weight of 414.30 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(2-bromophenyl)methyl]-2-methyl-7,8-dihydro-6H-cyclopenta[g]indol-4-yl]oxy]acetic acid is sourced from PubChem (CID 22268702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).