6-[2-[4-fluoro-1-[(6-methylnaphthalen-2-yl)methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid

C30H28FNO3 — CID 159518001

IUPAC6-[2-[4-fluoro-1-[(6-methylnaphthalen-2-yl)methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid
SMILESCc1ccc2cc(Cn3ccc4c(F)ccc(C(=O)CC5CC6(C5)CC(C(=O)O)C6)c43)ccc2c1
InChIInChI=1S/C30H28FNO3/c1-18-2-4-22-11-19(3-5-21(22)10-18)17-32-9-8-24-26(31)7-6-25(28(24)32)27(33)12-20-13-30(14-20)15-23(16-30)29(34)35/h2-11,20,23H,12-17H2,1H3,(H,34,35)
InChIKeyMBLJVGGHZDXKHY-UHFFFAOYSA-N
MW469.56 g/mol
LogP6.75
Rot. Bonds6

About 6-[2-[4-fluoro-1-[(6-methylnaphthalen-2-yl)methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid

6-[2-[4-fluoro-1-[(6-methylnaphthalen-2-yl)methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid (PubChem CID 159518001) has the molecular formula C30H28FNO3 and a molecular weight of 469.56 g/mol. Its IUPAC name is 6-[2-[4-fluoro-1-[(6-methylnaphthalen-2-yl)methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid.

Molecular Properties

Compound Name6-[2-[4-fluoro-1-[(6-methylnaphthalen-2-yl)methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid
PubChem CID159518001
Molecular FormulaC30H28FNO3
Molecular Weight469.56 g/mol
Exact Mass469.21
IUPAC Name6-[2-[4-fluoro-1-[(6-methylnaphthalen-2-yl)methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid
SMILESCc1ccc2cc(Cn3ccc4c(F)ccc(C(=O)CC5CC6(C5)CC(C(=O)O)C6)c43)ccc2c1
InChIInChI=1S/C30H28FNO3/c1-18-2-4-22-11-19(3-5-21(22)10-18)17-32-9-8-24-26(31)7-6-25(28(24)32)27(33)12-20-13-30(14-20)15-23(16-30)29(34)35/h2-11,20,23H,12-17H2,1H3,(H,34,35)
InChIKeyMBLJVGGHZDXKHY-UHFFFAOYSA-N
XLogP6.75
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.56
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-[2-[1-[(6-bromonaphthalen-2-yl)methyl]-4-fluoroindol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid
CID 157236120
methyl 6-[2-[4-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylate
CID 157298314
4-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]indole-7-carboxylic acid;6-[2-[4-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid;methyl 2-aminospiro[3.3]heptane-6-carboxylate;methyl 6-[2-[4-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylate;hydrochloride
CID 159728042
6-[2-[4-chloro-1-[(4-pyridin-4-ylphenyl)methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid
CID 160994235
6-[2-[4-methyl-1-[[4-(6-methyl-3-pyridinyl)phenyl]methyl]pyrrolo[3,2-c]pyridin-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid
CID 159147904
2-[[1-[(4-tert-butylphenyl)methyl]-4-fluoroindole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 139578577
ethane;2-[[4-fluoro-1-[(4-phenylphenyl)methyl]indole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 171566811
2-[[4-fluoro-1-[[4-(3-fluoro-4-methoxyphenyl)phenyl]methyl]indole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 139578679
2-[[4-fluoro-1-[[4-(3-fluoro-5-methoxyphenyl)phenyl]methyl]indole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 139578536
2-[[1-[(4-cyclopentyloxyphenyl)methyl]-4-fluoroindole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 139578493
2-[[1-[(4-bromo-2-fluorophenyl)methyl]-4-fluoroindole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 146187841
6-[2-[4-chloro-1-[(4-propan-2-ylphenyl)methyl]indazol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid
CID 158754357

Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-fluoro-1-[(6-methylnaphthalen-2-yl)methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid?
The IUPAC name of 6-[2-[4-fluoro-1-[(6-methylnaphthalen-2-yl)methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid (CID 159518001) is 6-[2-[4-fluoro-1-[(6-methylnaphthalen-2-yl)methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid.
What is the SMILES notation for 6-[2-[4-fluoro-1-[(6-methylnaphthalen-2-yl)methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid?
The canonical SMILES for 6-[2-[4-fluoro-1-[(6-methylnaphthalen-2-yl)methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid is Cc1ccc2cc(Cn3ccc4c(F)ccc(C(=O)CC5CC6(C5)CC(C(=O)O)C6)c43)ccc2c1.
What is the InChIKey of 6-[2-[4-fluoro-1-[(6-methylnaphthalen-2-yl)methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid?
The InChIKey is MBLJVGGHZDXKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FNO3/c1-18-2-4-22-11-19(3-5-21(22)10-18)17-32-9-8-24-26(31)7-6-25(28(24)32)27(33)12-20-13-30(14-20)15-23(16-30)29(34)35/h2-11,20,23H,12-17H2,1H3,(H,34,35).
What are the key properties of 6-[2-[4-fluoro-1-[(6-methylnaphthalen-2-yl)methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid?
6-[2-[4-fluoro-1-[(6-methylnaphthalen-2-yl)methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid has a molecular weight of 469.56 g/mol, XLogP of 6.75, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-fluoro-1-[(6-methylnaphthalen-2-yl)methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid is sourced from PubChem (CID 159518001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).