1,5-difluoro-2,4-bis(1-prop-2-ynylindol-3-yl)pentan-3-one

C27H22F2N2O — CID 174634728

IUPAC1,5-difluoro-2,4-bis(1-prop-2-ynylindol-3-yl)pentan-3-one
SMILESC#CCn1cc(C(CF)C(=O)C(CF)c2cn(CC#C)c3ccccc23)c2ccccc21
InChIInChI=1S/C27H22F2N2O/c1-3-13-30-17-23(19-9-5-7-11-25(19)30)21(15-28)27(32)22(16-29)24-18-31(14-4-2)26-12-8-6-10-20(24)26/h1-2,5-12,17-18,21-22H,13-16H2
InChIKeyGPRAJOJMBKHEQA-UHFFFAOYSA-N
MW428.48 g/mol
LogP5.24
Rot. Bonds8

About 1,5-difluoro-2,4-bis(1-prop-2-ynylindol-3-yl)pentan-3-one

1,5-difluoro-2,4-bis(1-prop-2-ynylindol-3-yl)pentan-3-one (PubChem CID 174634728) has the molecular formula C27H22F2N2O and a molecular weight of 428.48 g/mol. Its IUPAC name is 1,5-difluoro-2,4-bis(1-prop-2-ynylindol-3-yl)pentan-3-one.

Molecular Properties

Compound Name1,5-difluoro-2,4-bis(1-prop-2-ynylindol-3-yl)pentan-3-one
PubChem CID174634728
Molecular FormulaC27H22F2N2O
Molecular Weight428.48 g/mol
Exact Mass428.17
IUPAC Name1,5-difluoro-2,4-bis(1-prop-2-ynylindol-3-yl)pentan-3-one
SMILESC#CCn1cc(C(CF)C(=O)C(CF)c2cn(CC#C)c3ccccc23)c2ccccc21
InChIInChI=1S/C27H22F2N2O/c1-3-13-30-17-23(19-9-5-7-11-25(19)30)21(15-28)27(32)22(16-29)24-18-31(14-4-2)26-12-8-6-10-20(24)26/h1-2,5-12,17-18,21-22H,13-16H2
InChIKeyGPRAJOJMBKHEQA-UHFFFAOYSA-N
XLogP5.24
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.48
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(1-ethylindol-3-yl)butanedioic acid
CID 1096245
2-[1-(3-bromopropyl)indol-3-yl]butanoic acid
CID 175765301
(E)-N-(4-chlorophenyl)-2-cyano-3-(1-prop-2-ynylindol-3-yl)prop-2-enamide
CID 1070409
2,2-diphenyl-N-[(Z)-(1-prop-2-ynylindol-3-yl)methylideneamino]acetamide
CID 126395143
(Z)-2-(4-phenylpiperazine-1-carbonyl)-3-(1-prop-2-ynylindol-3-yl)prop-2-enenitrile
CID 1277837
2-(1-but-3-ynylindol-3-yl)acetic acid
CID 63655086
(Z)-2-cyano-N-(3-phenylpropyl)-3-(1-prop-2-ynylindol-3-yl)prop-2-enamide
CID 126251312
2-phenyl-N-[(Z)-(1-prop-2-ynylindol-3-yl)methylideneamino]acetamide
CID 126364361
2-(1-ethylindol-3-yl)propanedioyl dichloride
CID 156786457
N-(3-bromophenyl)-2-cyano-3-(1-prop-2-ynylindol-3-yl)prop-2-enamide
CID 2883347
2-cyano-N-(3-methylphenyl)-3-(1-prop-2-ynylindol-3-yl)prop-2-enamide
CID 797806
2-hydroxy-N-[(Z)-(1-prop-2-ynylindol-3-yl)methylideneamino]benzamide
CID 126378231

Frequently Asked Questions

What is the IUPAC name of 1,5-difluoro-2,4-bis(1-prop-2-ynylindol-3-yl)pentan-3-one?
The IUPAC name of 1,5-difluoro-2,4-bis(1-prop-2-ynylindol-3-yl)pentan-3-one (CID 174634728) is 1,5-difluoro-2,4-bis(1-prop-2-ynylindol-3-yl)pentan-3-one.
What is the SMILES notation for 1,5-difluoro-2,4-bis(1-prop-2-ynylindol-3-yl)pentan-3-one?
The canonical SMILES for 1,5-difluoro-2,4-bis(1-prop-2-ynylindol-3-yl)pentan-3-one is C#CCn1cc(C(CF)C(=O)C(CF)c2cn(CC#C)c3ccccc23)c2ccccc21.
What is the InChIKey of 1,5-difluoro-2,4-bis(1-prop-2-ynylindol-3-yl)pentan-3-one?
The InChIKey is GPRAJOJMBKHEQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F2N2O/c1-3-13-30-17-23(19-9-5-7-11-25(19)30)21(15-28)27(32)22(16-29)24-18-31(14-4-2)26-12-8-6-10-20(24)26/h1-2,5-12,17-18,21-22H,13-16H2.
What are the key properties of 1,5-difluoro-2,4-bis(1-prop-2-ynylindol-3-yl)pentan-3-one?
1,5-difluoro-2,4-bis(1-prop-2-ynylindol-3-yl)pentan-3-one has a molecular weight of 428.48 g/mol, XLogP of 5.24, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-difluoro-2,4-bis(1-prop-2-ynylindol-3-yl)pentan-3-one is sourced from PubChem (CID 174634728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).