6-[2-[1-[(6-bromonaphthalen-2-yl)methyl]-4-fluoroindol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid

C29H25BrFNO3 — CID 157236120

IUPAC6-[2-[1-[(6-bromonaphthalen-2-yl)methyl]-4-fluoroindol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid
SMILESO=C(CC1CC2(C1)CC(C(=O)O)C2)c1ccc(F)c2ccn(Cc3ccc4cc(Br)ccc4c3)c12
InChIInChI=1S/C29H25BrFNO3/c30-22-4-3-19-9-17(1-2-20(19)11-22)16-32-8-7-23-25(31)6-5-24(27(23)32)26(33)10-18-12-29(13-18)14-21(15-29)28(34)35/h1-9,11,18,21H,10,12-16H2,(H,34,35)
InChIKeyAUQROVXJWYFNFZ-UHFFFAOYSA-N
MW534.43 g/mol
LogP7.21
Rot. Bonds6

About 6-[2-[1-[(6-bromonaphthalen-2-yl)methyl]-4-fluoroindol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid

6-[2-[1-[(6-bromonaphthalen-2-yl)methyl]-4-fluoroindol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid (PubChem CID 157236120) has the molecular formula C29H25BrFNO3 and a molecular weight of 534.43 g/mol. Its IUPAC name is 6-[2-[1-[(6-bromonaphthalen-2-yl)methyl]-4-fluoroindol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid.

Molecular Properties

Compound Name6-[2-[1-[(6-bromonaphthalen-2-yl)methyl]-4-fluoroindol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid
PubChem CID157236120
Molecular FormulaC29H25BrFNO3
Molecular Weight534.43 g/mol
Exact Mass533.10
IUPAC Name6-[2-[1-[(6-bromonaphthalen-2-yl)methyl]-4-fluoroindol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid
SMILESO=C(CC1CC2(C1)CC(C(=O)O)C2)c1ccc(F)c2ccn(Cc3ccc4cc(Br)ccc4c3)c12
InChIInChI=1S/C29H25BrFNO3/c30-22-4-3-19-9-17(1-2-20(19)11-22)16-32-8-7-23-25(31)6-5-24(27(23)32)26(33)10-18-12-29(13-18)14-21(15-29)28(34)35/h1-9,11,18,21H,10,12-16H2,(H,34,35)
InChIKeyAUQROVXJWYFNFZ-UHFFFAOYSA-N
XLogP7.21
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.43
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-[2-[4-fluoro-1-[(6-methylnaphthalen-2-yl)methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid
CID 159518001
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
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-pyridin-4-ylphenyl)methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid
CID 160994235
2-[[1-[(4-tert-butylphenyl)methyl]-4-fluoroindole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 139578577
methyl 6-[2-[1-[1-(4-bromophenyl)ethyl]-4-fluoroindol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylate
CID 158376225
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
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-cyclopentyloxyphenyl)methyl]-4-fluoroindole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 139578493
2-[[4-fluoro-1-[[4-(3-fluoro-5-methoxyphenyl)phenyl]methyl]indole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 139578536

Frequently Asked Questions

What is the IUPAC name of 6-[2-[1-[(6-bromonaphthalen-2-yl)methyl]-4-fluoroindol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid?
The IUPAC name of 6-[2-[1-[(6-bromonaphthalen-2-yl)methyl]-4-fluoroindol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid (CID 157236120) is 6-[2-[1-[(6-bromonaphthalen-2-yl)methyl]-4-fluoroindol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid.
What is the SMILES notation for 6-[2-[1-[(6-bromonaphthalen-2-yl)methyl]-4-fluoroindol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid?
The canonical SMILES for 6-[2-[1-[(6-bromonaphthalen-2-yl)methyl]-4-fluoroindol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid is O=C(CC1CC2(C1)CC(C(=O)O)C2)c1ccc(F)c2ccn(Cc3ccc4cc(Br)ccc4c3)c12.
What is the InChIKey of 6-[2-[1-[(6-bromonaphthalen-2-yl)methyl]-4-fluoroindol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid?
The InChIKey is AUQROVXJWYFNFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25BrFNO3/c30-22-4-3-19-9-17(1-2-20(19)11-22)16-32-8-7-23-25(31)6-5-24(27(23)32)26(33)10-18-12-29(13-18)14-21(15-29)28(34)35/h1-9,11,18,21H,10,12-16H2,(H,34,35).
What are the key properties of 6-[2-[1-[(6-bromonaphthalen-2-yl)methyl]-4-fluoroindol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid?
6-[2-[1-[(6-bromonaphthalen-2-yl)methyl]-4-fluoroindol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid has a molecular weight of 534.43 g/mol, XLogP of 7.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[1-[(6-bromonaphthalen-2-yl)methyl]-4-fluoroindol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid is sourced from PubChem (CID 157236120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).