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

C30H25FN2O3 — CID 149169227

IUPAC6-[2-[4-fluoro-1-[(6-isocyanonaphthalen-2-yl)methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid
SMILES[C-]#[N+]c1ccc2cc(Cn3ccc4c(F)ccc(C(=O)CC5CC6(C5)CC(C(=O)O)C6)c43)ccc2c1
InChIInChI=1S/C30H25FN2O3/c1-32-23-5-4-20-10-18(2-3-21(20)12-23)17-33-9-8-24-26(31)7-6-25(28(24)33)27(34)11-19-13-30(14-19)15-22(16-30)29(35)36/h2-10,12,19,22H,11,13-17H2,(H,35,36)
InChIKeyWYSMDOGVEABNRM-UHFFFAOYSA-N
MW480.54 g/mol
LogP7.00
Rot. Bonds6

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

6-[2-[4-fluoro-1-[(6-isocyanonaphthalen-2-yl)methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid (PubChem CID 149169227) has the molecular formula C30H25FN2O3 and a molecular weight of 480.54 g/mol. Its IUPAC name is 6-[2-[4-fluoro-1-[(6-isocyanonaphthalen-2-yl)methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid.

Molecular Properties

Compound Name6-[2-[4-fluoro-1-[(6-isocyanonaphthalen-2-yl)methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid
PubChem CID149169227
Molecular FormulaC30H25FN2O3
Molecular Weight480.54 g/mol
Exact Mass480.18
IUPAC Name6-[2-[4-fluoro-1-[(6-isocyanonaphthalen-2-yl)methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid
SMILES[C-]#[N+]c1ccc2cc(Cn3ccc4c(F)ccc(C(=O)CC5CC6(C5)CC(C(=O)O)C6)c43)ccc2c1
InChIInChI=1S/C30H25FN2O3/c1-32-23-5-4-20-10-18(2-3-21(20)12-23)17-33-9-8-24-26(31)7-6-25(28(24)33)27(34)11-19-13-30(14-19)15-22(16-30)29(35)36/h2-10,12,19,22H,11,13-17H2,(H,35,36)
InChIKeyWYSMDOGVEABNRM-UHFFFAOYSA-N
XLogP7.00
TPSA63.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.54
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-fluoro-1-[(6-isocyanonaphthalen-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-isocyanonaphthalen-2-yl)methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid (CID 149169227) is 6-[2-[4-fluoro-1-[(6-isocyanonaphthalen-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-isocyanonaphthalen-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-isocyanonaphthalen-2-yl)methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid is [C-]#[N+]c1ccc2cc(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-isocyanonaphthalen-2-yl)methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid?
The InChIKey is WYSMDOGVEABNRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25FN2O3/c1-32-23-5-4-20-10-18(2-3-21(20)12-23)17-33-9-8-24-26(31)7-6-25(28(24)33)27(34)11-19-13-30(14-19)15-22(16-30)29(35)36/h2-10,12,19,22H,11,13-17H2,(H,35,36).
What are the key properties of 6-[2-[4-fluoro-1-[(6-isocyanonaphthalen-2-yl)methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid?
6-[2-[4-fluoro-1-[(6-isocyanonaphthalen-2-yl)methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid has a molecular weight of 480.54 g/mol, XLogP of 7.00, 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-isocyanonaphthalen-2-yl)methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid is sourced from PubChem (CID 149169227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).