1-(5-fluoro-2,3-dihydroindole-1-carbonyl)-4-[2-[N-(oxan-4-yl)anilino]-2-oxoethyl]piperidine-4-carboxylic acid

C28H32FN3O5 — CID 170355545

IUPAC1-(5-fluoro-2,3-dihydroindole-1-carbonyl)-4-[2-[N-(oxan-4-yl)anilino]-2-oxoethyl]piperidine-4-carboxylic acid
SMILESO=C(N1CCC(CC(=O)N(c2ccccc2)C2CCOCC2)(C(=O)O)CC1)N1CCc2cc(F)ccc21
InChIInChI=1S/C28H32FN3O5/c29-21-6-7-24-20(18-21)8-13-31(24)27(36)30-14-11-28(12-15-30,26(34)35)19-25(33)32(22-4-2-1-3-5-22)23-9-16-37-17-10-23/h1-7,18,23H,8-17,19H2,(H,34,35)
InChIKeyFKCAZFAEWVXOOL-UHFFFAOYSA-N
MW509.58 g/mol
LogP4.08
Rot. Bonds5

About 1-(5-fluoro-2,3-dihydroindole-1-carbonyl)-4-[2-[N-(oxan-4-yl)anilino]-2-oxoethyl]piperidine-4-carboxylic acid

1-(5-fluoro-2,3-dihydroindole-1-carbonyl)-4-[2-[N-(oxan-4-yl)anilino]-2-oxoethyl]piperidine-4-carboxylic acid (PubChem CID 170355545) has the molecular formula C28H32FN3O5 and a molecular weight of 509.58 g/mol. Its IUPAC name is 1-(5-fluoro-2,3-dihydroindole-1-carbonyl)-4-[2-[N-(oxan-4-yl)anilino]-2-oxoethyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(5-fluoro-2,3-dihydroindole-1-carbonyl)-4-[2-[N-(oxan-4-yl)anilino]-2-oxoethyl]piperidine-4-carboxylic acid
PubChem CID170355545
Molecular FormulaC28H32FN3O5
Molecular Weight509.58 g/mol
Exact Mass509.23
IUPAC Name1-(5-fluoro-2,3-dihydroindole-1-carbonyl)-4-[2-[N-(oxan-4-yl)anilino]-2-oxoethyl]piperidine-4-carboxylic acid
SMILESO=C(N1CCC(CC(=O)N(c2ccccc2)C2CCOCC2)(C(=O)O)CC1)N1CCc2cc(F)ccc21
InChIInChI=1S/C28H32FN3O5/c29-21-6-7-24-20(18-21)8-13-31(24)27(36)30-14-11-28(12-15-30,26(34)35)19-25(33)32(22-4-2-1-3-5-22)23-9-16-37-17-10-23/h1-7,18,23H,8-17,19H2,(H,34,35)
InChIKeyFKCAZFAEWVXOOL-UHFFFAOYSA-N
XLogP4.08
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.58
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-2,3-dihydroindole-1-carbonyl)-4-[2-[N-(oxan-4-yl)anilino]-2-oxoethyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-(5-fluoro-2,3-dihydroindole-1-carbonyl)-4-[2-[N-(oxan-4-yl)anilino]-2-oxoethyl]piperidine-4-carboxylic acid (CID 170355545) is 1-(5-fluoro-2,3-dihydroindole-1-carbonyl)-4-[2-[N-(oxan-4-yl)anilino]-2-oxoethyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-(5-fluoro-2,3-dihydroindole-1-carbonyl)-4-[2-[N-(oxan-4-yl)anilino]-2-oxoethyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-(5-fluoro-2,3-dihydroindole-1-carbonyl)-4-[2-[N-(oxan-4-yl)anilino]-2-oxoethyl]piperidine-4-carboxylic acid is O=C(N1CCC(CC(=O)N(c2ccccc2)C2CCOCC2)(C(=O)O)CC1)N1CCc2cc(F)ccc21.
What is the InChIKey of 1-(5-fluoro-2,3-dihydroindole-1-carbonyl)-4-[2-[N-(oxan-4-yl)anilino]-2-oxoethyl]piperidine-4-carboxylic acid?
The InChIKey is FKCAZFAEWVXOOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN3O5/c29-21-6-7-24-20(18-21)8-13-31(24)27(36)30-14-11-28(12-15-30,26(34)35)19-25(33)32(22-4-2-1-3-5-22)23-9-16-37-17-10-23/h1-7,18,23H,8-17,19H2,(H,34,35).
What are the key properties of 1-(5-fluoro-2,3-dihydroindole-1-carbonyl)-4-[2-[N-(oxan-4-yl)anilino]-2-oxoethyl]piperidine-4-carboxylic acid?
1-(5-fluoro-2,3-dihydroindole-1-carbonyl)-4-[2-[N-(oxan-4-yl)anilino]-2-oxoethyl]piperidine-4-carboxylic acid has a molecular weight of 509.58 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-2,3-dihydroindole-1-carbonyl)-4-[2-[N-(oxan-4-yl)anilino]-2-oxoethyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 170355545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).