1-[3-(3-bromo-4-fluorophenyl)prop-2-enoyl]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]pyrrolidine-2-carboxamide

C24H22BrF2N3O2 — CID 68818315

IUPAC1-[3-(3-bromo-4-fluorophenyl)prop-2-enoyl]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]pyrrolidine-2-carboxamide
SMILESO=C(NCCc1c[nH]c2ccc(F)cc12)C1CCCN1C(=O)C=Cc1ccc(F)c(Br)c1
InChIInChI=1S/C24H22BrF2N3O2/c25-19-12-15(3-6-20(19)27)4-8-23(31)30-11-1-2-22(30)24(32)28-10-9-16-14-29-21-7-5-17(26)13-18(16)21/h3-8,12-14,22,29H,1-2,9-11H2,(H,28,32)
InChIKeyHTIXIAGTWJFBMV-UHFFFAOYSA-N
MW502.36 g/mol
LogP4.57
Rot. Bonds6

About 1-[3-(3-bromo-4-fluorophenyl)prop-2-enoyl]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]pyrrolidine-2-carboxamide

1-[3-(3-bromo-4-fluorophenyl)prop-2-enoyl]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]pyrrolidine-2-carboxamide (PubChem CID 68818315) has the molecular formula C24H22BrF2N3O2 and a molecular weight of 502.36 g/mol. Its IUPAC name is 1-[3-(3-bromo-4-fluorophenyl)prop-2-enoyl]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[3-(3-bromo-4-fluorophenyl)prop-2-enoyl]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]pyrrolidine-2-carboxamide
PubChem CID68818315
Molecular FormulaC24H22BrF2N3O2
Molecular Weight502.36 g/mol
Exact Mass501.09
IUPAC Name1-[3-(3-bromo-4-fluorophenyl)prop-2-enoyl]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]pyrrolidine-2-carboxamide
SMILESO=C(NCCc1c[nH]c2ccc(F)cc12)C1CCCN1C(=O)C=Cc1ccc(F)c(Br)c1
InChIInChI=1S/C24H22BrF2N3O2/c25-19-12-15(3-6-20(19)27)4-8-23(31)30-11-1-2-22(30)24(32)28-10-9-16-14-29-21-7-5-17(26)13-18(16)21/h3-8,12-14,22,29H,1-2,9-11H2,(H,28,32)
InChIKeyHTIXIAGTWJFBMV-UHFFFAOYSA-N
XLogP4.57
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.36
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(3-bromo-4-fluorophenyl)prop-2-enoyl-methylamino]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]piperidine-4-carboxamide
CID 68852518
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
N-[2-(5-fluoro-1H-indol-3-yl)ethyl]cyclohexanecarboxamide
CID 113083574
N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-hydroxycyclopentane-1-carboxamide
CID 110014659
N-[2-(5-fluoro-1H-indol-3-yl)ethyl]oxolane-2-carboxamide
CID 110731466
3-(3-bromo-4-fluorophenyl)-1-[4-[1-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]-2-hydroxyethyl]piperidin-1-yl]prop-2-en-1-one
CID 76839744
tert-butyl (2S)-2-[2-(6-bromo-5-methoxy-1H-indol-3-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate
CID 23260074
(2R)-1-(cyclohexanecarbonyl)-N-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2-carboxamide
CID 94139500
tert-butyl (2R)-2-[2-(1H-indol-3-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate
CID 36769023
1-[3-(4-fluorophenyl)prop-2-enoyl]-N-methylpiperidine-2-carboxamide
CID 71897284
(3R)-1-(6-chloropyridazin-3-yl)-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]piperidine-3-carboxamide
CID 96557184
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-(4-hydroxycyclohexyl)urea
CID 111423653

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-bromo-4-fluorophenyl)prop-2-enoyl]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[3-(3-bromo-4-fluorophenyl)prop-2-enoyl]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]pyrrolidine-2-carboxamide (CID 68818315) is 1-[3-(3-bromo-4-fluorophenyl)prop-2-enoyl]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[3-(3-bromo-4-fluorophenyl)prop-2-enoyl]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[3-(3-bromo-4-fluorophenyl)prop-2-enoyl]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]pyrrolidine-2-carboxamide is O=C(NCCc1c[nH]c2ccc(F)cc12)C1CCCN1C(=O)C=Cc1ccc(F)c(Br)c1.
What is the InChIKey of 1-[3-(3-bromo-4-fluorophenyl)prop-2-enoyl]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]pyrrolidine-2-carboxamide?
The InChIKey is HTIXIAGTWJFBMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrF2N3O2/c25-19-12-15(3-6-20(19)27)4-8-23(31)30-11-1-2-22(30)24(32)28-10-9-16-14-29-21-7-5-17(26)13-18(16)21/h3-8,12-14,22,29H,1-2,9-11H2,(H,28,32).
What are the key properties of 1-[3-(3-bromo-4-fluorophenyl)prop-2-enoyl]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]pyrrolidine-2-carboxamide?
1-[3-(3-bromo-4-fluorophenyl)prop-2-enoyl]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]pyrrolidine-2-carboxamide has a molecular weight of 502.36 g/mol, XLogP of 4.57, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-bromo-4-fluorophenyl)prop-2-enoyl]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 68818315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).