4-[3-(3-bromo-4-fluorophenyl)prop-2-enoylamino]-2-tert-butyl-4-[2-(5-fluoro-1H-indol-3-yl)ethylcarbamoyl]piperidine-1-carboxylic acid

C30H33BrF2N4O4 — CID 69237863

IUPAC4-[3-(3-bromo-4-fluorophenyl)prop-2-enoylamino]-2-tert-butyl-4-[2-(5-fluoro-1H-indol-3-yl)ethylcarbamoyl]piperidine-1-carboxylic acid
SMILESCC(C)(C)C1CC(NC(=O)C=Cc2ccc(F)c(Br)c2)(C(=O)NCCc2c[nH]c3ccc(F)cc23)CCN1C(=O)O
InChIInChI=1S/C30H33BrF2N4O4/c1-29(2,3)25-16-30(11-13-37(25)28(40)41,36-26(38)9-5-18-4-7-23(33)22(31)14-18)27(39)34-12-10-19-17-35-24-8-6-20(32)15-21(19)24/h4-9,14-15,17,25,35H,10-13,16H2,1-3H3,(H,34,39)(H,36,38)(H,40,41)
InChIKeyGRYRMYHFAWCFET-UHFFFAOYSA-N
MW631.52 g/mol
LogP5.62
Rot. Bonds7

About 4-[3-(3-bromo-4-fluorophenyl)prop-2-enoylamino]-2-tert-butyl-4-[2-(5-fluoro-1H-indol-3-yl)ethylcarbamoyl]piperidine-1-carboxylic acid

4-[3-(3-bromo-4-fluorophenyl)prop-2-enoylamino]-2-tert-butyl-4-[2-(5-fluoro-1H-indol-3-yl)ethylcarbamoyl]piperidine-1-carboxylic acid (PubChem CID 69237863) has the molecular formula C30H33BrF2N4O4 and a molecular weight of 631.52 g/mol. Its IUPAC name is 4-[3-(3-bromo-4-fluorophenyl)prop-2-enoylamino]-2-tert-butyl-4-[2-(5-fluoro-1H-indol-3-yl)ethylcarbamoyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-(3-bromo-4-fluorophenyl)prop-2-enoylamino]-2-tert-butyl-4-[2-(5-fluoro-1H-indol-3-yl)ethylcarbamoyl]piperidine-1-carboxylic acid
PubChem CID69237863
Molecular FormulaC30H33BrF2N4O4
Molecular Weight631.52 g/mol
Exact Mass630.17
IUPAC Name4-[3-(3-bromo-4-fluorophenyl)prop-2-enoylamino]-2-tert-butyl-4-[2-(5-fluoro-1H-indol-3-yl)ethylcarbamoyl]piperidine-1-carboxylic acid
SMILESCC(C)(C)C1CC(NC(=O)C=Cc2ccc(F)c(Br)c2)(C(=O)NCCc2c[nH]c3ccc(F)cc23)CCN1C(=O)O
InChIInChI=1S/C30H33BrF2N4O4/c1-29(2,3)25-16-30(11-13-37(25)28(40)41,36-26(38)9-5-18-4-7-23(33)22(31)14-18)27(39)34-12-10-19-17-35-24-8-6-20(32)15-21(19)24/h4-9,14-15,17,25,35H,10-13,16H2,1-3H3,(H,34,39)(H,36,38)(H,40,41)
InChIKeyGRYRMYHFAWCFET-UHFFFAOYSA-N
XLogP5.62
TPSA114.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.52
LogP ≤ 55.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-bromo-4-fluorophenyl)prop-2-enoylamino]-2-tert-butyl-4-[2-(5-fluoro-1H-indol-3-yl)ethylcarbamoyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[3-(3-bromo-4-fluorophenyl)prop-2-enoylamino]-2-tert-butyl-4-[2-(5-fluoro-1H-indol-3-yl)ethylcarbamoyl]piperidine-1-carboxylic acid (CID 69237863) is 4-[3-(3-bromo-4-fluorophenyl)prop-2-enoylamino]-2-tert-butyl-4-[2-(5-fluoro-1H-indol-3-yl)ethylcarbamoyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[3-(3-bromo-4-fluorophenyl)prop-2-enoylamino]-2-tert-butyl-4-[2-(5-fluoro-1H-indol-3-yl)ethylcarbamoyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[3-(3-bromo-4-fluorophenyl)prop-2-enoylamino]-2-tert-butyl-4-[2-(5-fluoro-1H-indol-3-yl)ethylcarbamoyl]piperidine-1-carboxylic acid is CC(C)(C)C1CC(NC(=O)C=Cc2ccc(F)c(Br)c2)(C(=O)NCCc2c[nH]c3ccc(F)cc23)CCN1C(=O)O.
What is the InChIKey of 4-[3-(3-bromo-4-fluorophenyl)prop-2-enoylamino]-2-tert-butyl-4-[2-(5-fluoro-1H-indol-3-yl)ethylcarbamoyl]piperidine-1-carboxylic acid?
The InChIKey is GRYRMYHFAWCFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33BrF2N4O4/c1-29(2,3)25-16-30(11-13-37(25)28(40)41,36-26(38)9-5-18-4-7-23(33)22(31)14-18)27(39)34-12-10-19-17-35-24-8-6-20(32)15-21(19)24/h4-9,14-15,17,25,35H,10-13,16H2,1-3H3,(H,34,39)(H,36,38)(H,40,41).
What are the key properties of 4-[3-(3-bromo-4-fluorophenyl)prop-2-enoylamino]-2-tert-butyl-4-[2-(5-fluoro-1H-indol-3-yl)ethylcarbamoyl]piperidine-1-carboxylic acid?
4-[3-(3-bromo-4-fluorophenyl)prop-2-enoylamino]-2-tert-butyl-4-[2-(5-fluoro-1H-indol-3-yl)ethylcarbamoyl]piperidine-1-carboxylic acid has a molecular weight of 631.52 g/mol, XLogP of 5.62, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-bromo-4-fluorophenyl)prop-2-enoylamino]-2-tert-butyl-4-[2-(5-fluoro-1H-indol-3-yl)ethylcarbamoyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 69237863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).