1-[1-[N-[(1E)-2-(2-fluorophenyl)buta-1,3-dienyl]-C-methylcarbonimidoyl]spiro[2H-indole-3,1'-cyclopropane]-6-carbonyl]piperidine-4-carboxylic acid

C29H30FN3O3 — CID 139420212

IUPAC1-[1-[N-[(1E)-2-(2-fluorophenyl)buta-1,3-dienyl]-C-methylcarbonimidoyl]spiro[2H-indole-3,1'-cyclopropane]-6-carbonyl]piperidine-4-carboxylic acid
SMILESC=C/C(=C\N=C(/C)N1CC2(CC2)c2ccc(C(=O)N3CCC(C(=O)O)CC3)cc21)c1ccccc1F
InChIInChI=1S/C29H30FN3O3/c1-3-20(23-6-4-5-7-25(23)30)17-31-19(2)33-18-29(12-13-29)24-9-8-22(16-26(24)33)27(34)32-14-10-21(11-15-32)28(35)36/h3-9,16-17,21H,1,10-15,18H2,2H3,(H,35,36)/b20-17+,31-19+
InChIKeyLELRSSISABXSON-VLARJCKKSA-N
MW487.58 g/mol
LogP5.26
Rot. Bonds5

About 1-[1-[N-[(1E)-2-(2-fluorophenyl)buta-1,3-dienyl]-C-methylcarbonimidoyl]spiro[2H-indole-3,1'-cyclopropane]-6-carbonyl]piperidine-4-carboxylic acid

1-[1-[N-[(1E)-2-(2-fluorophenyl)buta-1,3-dienyl]-C-methylcarbonimidoyl]spiro[2H-indole-3,1'-cyclopropane]-6-carbonyl]piperidine-4-carboxylic acid (PubChem CID 139420212) has the molecular formula C29H30FN3O3 and a molecular weight of 487.58 g/mol. Its IUPAC name is 1-[1-[N-[(1E)-2-(2-fluorophenyl)buta-1,3-dienyl]-C-methylcarbonimidoyl]spiro[2H-indole-3,1'-cyclopropane]-6-carbonyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-[N-[(1E)-2-(2-fluorophenyl)buta-1,3-dienyl]-C-methylcarbonimidoyl]spiro[2H-indole-3,1'-cyclopropane]-6-carbonyl]piperidine-4-carboxylic acid
PubChem CID139420212
Molecular FormulaC29H30FN3O3
Molecular Weight487.58 g/mol
Exact Mass487.23
IUPAC Name1-[1-[N-[(1E)-2-(2-fluorophenyl)buta-1,3-dienyl]-C-methylcarbonimidoyl]spiro[2H-indole-3,1'-cyclopropane]-6-carbonyl]piperidine-4-carboxylic acid
SMILESC=C/C(=C\N=C(/C)N1CC2(CC2)c2ccc(C(=O)N3CCC(C(=O)O)CC3)cc21)c1ccccc1F
InChIInChI=1S/C29H30FN3O3/c1-3-20(23-6-4-5-7-25(23)30)17-31-19(2)33-18-29(12-13-29)24-9-8-22(16-26(24)33)27(34)32-14-10-21(11-15-32)28(35)36/h3-9,16-17,21H,1,10-15,18H2,2H3,(H,35,36)/b20-17+,31-19+
InChIKeyLELRSSISABXSON-VLARJCKKSA-N
XLogP5.26
TPSA73.21 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.58
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[N-[(1E)-2-(2-fluorophenyl)buta-1,3-dienyl]-C-methylcarbonimidoyl]spiro[2H-indole-3,1'-cyclopropane]-6-carbonyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[1-[N-[(1E)-2-(2-fluorophenyl)buta-1,3-dienyl]-C-methylcarbonimidoyl]spiro[2H-indole-3,1'-cyclopropane]-6-carbonyl]piperidine-4-carboxylic acid (CID 139420212) is 1-[1-[N-[(1E)-2-(2-fluorophenyl)buta-1,3-dienyl]-C-methylcarbonimidoyl]spiro[2H-indole-3,1'-cyclopropane]-6-carbonyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[1-[N-[(1E)-2-(2-fluorophenyl)buta-1,3-dienyl]-C-methylcarbonimidoyl]spiro[2H-indole-3,1'-cyclopropane]-6-carbonyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[1-[N-[(1E)-2-(2-fluorophenyl)buta-1,3-dienyl]-C-methylcarbonimidoyl]spiro[2H-indole-3,1'-cyclopropane]-6-carbonyl]piperidine-4-carboxylic acid is C=C/C(=C\N=C(/C)N1CC2(CC2)c2ccc(C(=O)N3CCC(C(=O)O)CC3)cc21)c1ccccc1F.
What is the InChIKey of 1-[1-[N-[(1E)-2-(2-fluorophenyl)buta-1,3-dienyl]-C-methylcarbonimidoyl]spiro[2H-indole-3,1'-cyclopropane]-6-carbonyl]piperidine-4-carboxylic acid?
The InChIKey is LELRSSISABXSON-VLARJCKKSA-N. The full InChI is InChI=1S/C29H30FN3O3/c1-3-20(23-6-4-5-7-25(23)30)17-31-19(2)33-18-29(12-13-29)24-9-8-22(16-26(24)33)27(34)32-14-10-21(11-15-32)28(35)36/h3-9,16-17,21H,1,10-15,18H2,2H3,(H,35,36)/b20-17+,31-19+.
What are the key properties of 1-[1-[N-[(1E)-2-(2-fluorophenyl)buta-1,3-dienyl]-C-methylcarbonimidoyl]spiro[2H-indole-3,1'-cyclopropane]-6-carbonyl]piperidine-4-carboxylic acid?
1-[1-[N-[(1E)-2-(2-fluorophenyl)buta-1,3-dienyl]-C-methylcarbonimidoyl]spiro[2H-indole-3,1'-cyclopropane]-6-carbonyl]piperidine-4-carboxylic acid has a molecular weight of 487.58 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[N-[(1E)-2-(2-fluorophenyl)buta-1,3-dienyl]-C-methylcarbonimidoyl]spiro[2H-indole-3,1'-cyclopropane]-6-carbonyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 139420212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).