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

C32H27FN2O3 — CID 149070183

IUPAC6-[2-[4-fluoro-1-[[4-(4-isocyanophenyl)phenyl]methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid
SMILES[C-]#[N+]c1ccc(-c2ccc(Cn3ccc4c(F)ccc(C(=O)CC5CC6(C5)CC(C(=O)O)C6)c43)cc2)cc1
InChIInChI=1S/C32H27FN2O3/c1-34-25-8-6-23(7-9-25)22-4-2-20(3-5-22)19-35-13-12-26-28(33)11-10-27(30(26)35)29(36)14-21-15-32(16-21)17-24(18-32)31(37)38/h2-13,21,24H,14-19H2,(H,37,38)
InChIKeyQNQBYHVIDAMZND-UHFFFAOYSA-N
MW506.58 g/mol
LogP7.51
Rot. Bonds7

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

6-[2-[4-fluoro-1-[[4-(4-isocyanophenyl)phenyl]methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid (PubChem CID 149070183) has the molecular formula C32H27FN2O3 and a molecular weight of 506.58 g/mol. Its IUPAC name is 6-[2-[4-fluoro-1-[[4-(4-isocyanophenyl)phenyl]methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid.

Molecular Properties

Compound Name6-[2-[4-fluoro-1-[[4-(4-isocyanophenyl)phenyl]methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid
PubChem CID149070183
Molecular FormulaC32H27FN2O3
Molecular Weight506.58 g/mol
Exact Mass506.20
IUPAC Name6-[2-[4-fluoro-1-[[4-(4-isocyanophenyl)phenyl]methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid
SMILES[C-]#[N+]c1ccc(-c2ccc(Cn3ccc4c(F)ccc(C(=O)CC5CC6(C5)CC(C(=O)O)C6)c43)cc2)cc1
InChIInChI=1S/C32H27FN2O3/c1-34-25-8-6-23(7-9-25)22-4-2-20(3-5-22)19-35-13-12-26-28(33)11-10-27(30(26)35)29(36)14-21-15-32(16-21)17-24(18-32)31(37)38/h2-13,21,24H,14-19H2,(H,37,38)
InChIKeyQNQBYHVIDAMZND-UHFFFAOYSA-N
XLogP7.51
TPSA63.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.58
LogP ≤ 57.51
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-[[4-(4-isocyanophenyl)phenyl]methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid?
The IUPAC name of 6-[2-[4-fluoro-1-[[4-(4-isocyanophenyl)phenyl]methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid (CID 149070183) is 6-[2-[4-fluoro-1-[[4-(4-isocyanophenyl)phenyl]methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid.
What is the SMILES notation for 6-[2-[4-fluoro-1-[[4-(4-isocyanophenyl)phenyl]methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid?
The canonical SMILES for 6-[2-[4-fluoro-1-[[4-(4-isocyanophenyl)phenyl]methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid is [C-]#[N+]c1ccc(-c2ccc(Cn3ccc4c(F)ccc(C(=O)CC5CC6(C5)CC(C(=O)O)C6)c43)cc2)cc1.
What is the InChIKey of 6-[2-[4-fluoro-1-[[4-(4-isocyanophenyl)phenyl]methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid?
The InChIKey is QNQBYHVIDAMZND-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27FN2O3/c1-34-25-8-6-23(7-9-25)22-4-2-20(3-5-22)19-35-13-12-26-28(33)11-10-27(30(26)35)29(36)14-21-15-32(16-21)17-24(18-32)31(37)38/h2-13,21,24H,14-19H2,(H,37,38).
What are the key properties of 6-[2-[4-fluoro-1-[[4-(4-isocyanophenyl)phenyl]methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid?
6-[2-[4-fluoro-1-[[4-(4-isocyanophenyl)phenyl]methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid has a molecular weight of 506.58 g/mol, XLogP of 7.51, 7 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-[[4-(4-isocyanophenyl)phenyl]methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid is sourced from PubChem (CID 149070183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).