3-[1-[(E)-3-(4-chlorophenyl)prop-2-enyl]pyrrolidin-3-yl]-5-fluoro-2,3-dihydro-1H-indole

C21H22ClFN2 — CID 69447019

IUPAC3-[1-[(E)-3-(4-chlorophenyl)prop-2-enyl]pyrrolidin-3-yl]-5-fluoro-2,3-dihydro-1H-indole
SMILESFc1ccc2c(c1)C(C1CCN(C/C=C/c3ccc(Cl)cc3)C1)CN2
InChIInChI=1S/C21H22ClFN2/c22-17-5-3-15(4-6-17)2-1-10-25-11-9-16(14-25)20-13-24-21-8-7-18(23)12-19(20)21/h1-8,12,16,20,24H,9-11,13-14H2/b2-1+
InChIKeyNSBHNOSXBQVAFU-OWOJBTEDSA-N
MW356.87 g/mol
LogP5.02
Rot. Bonds4

About 3-[1-[(E)-3-(4-chlorophenyl)prop-2-enyl]pyrrolidin-3-yl]-5-fluoro-2,3-dihydro-1H-indole

3-[1-[(E)-3-(4-chlorophenyl)prop-2-enyl]pyrrolidin-3-yl]-5-fluoro-2,3-dihydro-1H-indole (PubChem CID 69447019) has the molecular formula C21H22ClFN2 and a molecular weight of 356.87 g/mol. Its IUPAC name is 3-[1-[(E)-3-(4-chlorophenyl)prop-2-enyl]pyrrolidin-3-yl]-5-fluoro-2,3-dihydro-1H-indole.

Molecular Properties

Compound Name3-[1-[(E)-3-(4-chlorophenyl)prop-2-enyl]pyrrolidin-3-yl]-5-fluoro-2,3-dihydro-1H-indole
PubChem CID69447019
Molecular FormulaC21H22ClFN2
Molecular Weight356.87 g/mol
Exact Mass356.15
IUPAC Name3-[1-[(E)-3-(4-chlorophenyl)prop-2-enyl]pyrrolidin-3-yl]-5-fluoro-2,3-dihydro-1H-indole
SMILESFc1ccc2c(c1)C(C1CCN(C/C=C/c3ccc(Cl)cc3)C1)CN2
InChIInChI=1S/C21H22ClFN2/c22-17-5-3-15(4-6-17)2-1-10-25-11-9-16(14-25)20-13-24-21-8-7-18(23)12-19(20)21/h1-8,12,16,20,24H,9-11,13-14H2/b2-1+
InChIKeyNSBHNOSXBQVAFU-OWOJBTEDSA-N
XLogP5.02
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.87
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(E)-3-(4-chlorophenyl)prop-2-enyl]pyrrolidin-3-yl]-5-fluoro-2,3-dihydro-1H-indole?
The IUPAC name of 3-[1-[(E)-3-(4-chlorophenyl)prop-2-enyl]pyrrolidin-3-yl]-5-fluoro-2,3-dihydro-1H-indole (CID 69447019) is 3-[1-[(E)-3-(4-chlorophenyl)prop-2-enyl]pyrrolidin-3-yl]-5-fluoro-2,3-dihydro-1H-indole.
What is the SMILES notation for 3-[1-[(E)-3-(4-chlorophenyl)prop-2-enyl]pyrrolidin-3-yl]-5-fluoro-2,3-dihydro-1H-indole?
The canonical SMILES for 3-[1-[(E)-3-(4-chlorophenyl)prop-2-enyl]pyrrolidin-3-yl]-5-fluoro-2,3-dihydro-1H-indole is Fc1ccc2c(c1)C(C1CCN(C/C=C/c3ccc(Cl)cc3)C1)CN2.
What is the InChIKey of 3-[1-[(E)-3-(4-chlorophenyl)prop-2-enyl]pyrrolidin-3-yl]-5-fluoro-2,3-dihydro-1H-indole?
The InChIKey is NSBHNOSXBQVAFU-OWOJBTEDSA-N. The full InChI is InChI=1S/C21H22ClFN2/c22-17-5-3-15(4-6-17)2-1-10-25-11-9-16(14-25)20-13-24-21-8-7-18(23)12-19(20)21/h1-8,12,16,20,24H,9-11,13-14H2/b2-1+.
What are the key properties of 3-[1-[(E)-3-(4-chlorophenyl)prop-2-enyl]pyrrolidin-3-yl]-5-fluoro-2,3-dihydro-1H-indole?
3-[1-[(E)-3-(4-chlorophenyl)prop-2-enyl]pyrrolidin-3-yl]-5-fluoro-2,3-dihydro-1H-indole has a molecular weight of 356.87 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(E)-3-(4-chlorophenyl)prop-2-enyl]pyrrolidin-3-yl]-5-fluoro-2,3-dihydro-1H-indole is sourced from PubChem (CID 69447019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).