[3-[1-[(E)-3-(4-chlorophenyl)prop-2-enyl]pyrrolidin-3-yl]-5-fluoro-2,3-dihydroindol-1-yl]-(2-chloro-4-pyridinyl)methanone

C27H24Cl2FN3O — CID 11785245

IUPAC[3-[1-[(E)-3-(4-chlorophenyl)prop-2-enyl]pyrrolidin-3-yl]-5-fluoro-2,3-dihydroindol-1-yl]-(2-chloro-4-pyridinyl)methanone
SMILESO=C(c1ccnc(Cl)c1)N1CC(C2CCN(C/C=C/c3ccc(Cl)cc3)C2)c2cc(F)ccc21
InChIInChI=1S/C27H24Cl2FN3O/c28-21-5-3-18(4-6-21)2-1-12-32-13-10-20(16-32)24-17-33(25-8-7-22(30)15-23(24)25)27(34)19-9-11-31-26(29)14-19/h1-9,11,14-15,20,24H,10,12-13,16-17H2/b2-1+
InChIKeySNZXDVMQROELJL-OWOJBTEDSA-N
MW496.41 g/mol
LogP6.31
Rot. Bonds5

About [3-[1-[(E)-3-(4-chlorophenyl)prop-2-enyl]pyrrolidin-3-yl]-5-fluoro-2,3-dihydroindol-1-yl]-(2-chloro-4-pyridinyl)methanone

[3-[1-[(E)-3-(4-chlorophenyl)prop-2-enyl]pyrrolidin-3-yl]-5-fluoro-2,3-dihydroindol-1-yl]-(2-chloro-4-pyridinyl)methanone (PubChem CID 11785245) has the molecular formula C27H24Cl2FN3O and a molecular weight of 496.41 g/mol. Its IUPAC name is [3-[1-[(E)-3-(4-chlorophenyl)prop-2-enyl]pyrrolidin-3-yl]-5-fluoro-2,3-dihydroindol-1-yl]-(2-chloro-4-pyridinyl)methanone.

Molecular Properties

Compound Name[3-[1-[(E)-3-(4-chlorophenyl)prop-2-enyl]pyrrolidin-3-yl]-5-fluoro-2,3-dihydroindol-1-yl]-(2-chloro-4-pyridinyl)methanone
PubChem CID11785245
Molecular FormulaC27H24Cl2FN3O
Molecular Weight496.41 g/mol
Exact Mass495.13
IUPAC Name[3-[1-[(E)-3-(4-chlorophenyl)prop-2-enyl]pyrrolidin-3-yl]-5-fluoro-2,3-dihydroindol-1-yl]-(2-chloro-4-pyridinyl)methanone
SMILESO=C(c1ccnc(Cl)c1)N1CC(C2CCN(C/C=C/c3ccc(Cl)cc3)C2)c2cc(F)ccc21
InChIInChI=1S/C27H24Cl2FN3O/c28-21-5-3-18(4-6-21)2-1-12-32-13-10-20(16-32)24-17-33(25-8-7-22(30)15-23(24)25)27(34)19-9-11-31-26(29)14-19/h1-9,11,14-15,20,24H,10,12-13,16-17H2/b2-1+
InChIKeySNZXDVMQROELJL-OWOJBTEDSA-N
XLogP6.31
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.41
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

3-[1-[(E)-3-(4-chlorophenyl)prop-2-enyl]pyrrolidin-3-yl]-5-fluoro-2,3-dihydro-1H-indole
CID 69447019
[5-chloro-1'-[3-(4-chlorophenyl)prop-2-enyl]spiro[2H-indole-3,4'-azepane]-1-yl]-(2-chloro-4-pyridinyl)methanone
CID 76609022
N-[6-bromo-2-[1-[(E)-3-(4-chlorophenyl)prop-2-enyl]piperidin-4-yl]-5-fluoro-3-pyridinyl]-2-chloropyridine-4-carboxamide
CID 58201596
(2-chloro-4-pyridinyl)-[1'-[(E)-3-(4-fluorophenyl)prop-2-enyl]-5-methoxyspiro[2H-indole-3,4'-piperidine]-1-yl]methanone
CID 53344855
1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]-1-(2-chloropyridine-4-carbonyl)spiro[2H-indole-3,4'-piperidine]-5-carbonitrile
CID 88587404
[1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]-5-isocyanospiro[2H-indole-3,4'-piperidine]-1-yl]-(2-chloro-4-pyridinyl)methanone
CID 58046566
2-chloro-N-[2-[1-[3-(4-chlorophenyl)prop-2-enyl]piperidin-4-yl]-6-fluoro-5-(trifluoromethyl)-3-pyridinyl]pyridine-4-carboxamide
CID 123229624
2-chloro-N-[8-[1-[3-(4-chlorophenyl)prop-2-enyl]piperidin-4-yl]quinolin-7-yl]pyridine-4-carboxamide
CID 76593183
2-chloro-N-[4-fluoro-2-[4-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]piperazin-1-yl]phenyl]pyridine-4-carboxamide
CID 59511623
2-chloro-N-[4-chloro-2-[4-[(E)-3-(4-chlorophenyl)prop-2-enyl]piperazin-1-yl]phenyl]-N-methylpyridine-4-carboxamide
CID 59511644
2-chloro-N-[4,5-dichloro-2-[1-[(E)-3-(4-chlorophenyl)prop-2-enyl]azetidin-3-yl]oxyphenyl]pyridine-4-carboxamide
CID 56640239
(E)-1-(2-chloro-4-pyridinyl)-4-(4-fluorophenyl)but-3-en-1-one
CID 174466679

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-dihydroindol-1-yl]-(2-chloro-4-pyridinyl)methanone?
The IUPAC name of [3-[1-[(E)-3-(4-chlorophenyl)prop-2-enyl]pyrrolidin-3-yl]-5-fluoro-2,3-dihydroindol-1-yl]-(2-chloro-4-pyridinyl)methanone (CID 11785245) is [3-[1-[(E)-3-(4-chlorophenyl)prop-2-enyl]pyrrolidin-3-yl]-5-fluoro-2,3-dihydroindol-1-yl]-(2-chloro-4-pyridinyl)methanone.
What is the SMILES notation for [3-[1-[(E)-3-(4-chlorophenyl)prop-2-enyl]pyrrolidin-3-yl]-5-fluoro-2,3-dihydroindol-1-yl]-(2-chloro-4-pyridinyl)methanone?
The canonical SMILES for [3-[1-[(E)-3-(4-chlorophenyl)prop-2-enyl]pyrrolidin-3-yl]-5-fluoro-2,3-dihydroindol-1-yl]-(2-chloro-4-pyridinyl)methanone is O=C(c1ccnc(Cl)c1)N1CC(C2CCN(C/C=C/c3ccc(Cl)cc3)C2)c2cc(F)ccc21.
What is the InChIKey of [3-[1-[(E)-3-(4-chlorophenyl)prop-2-enyl]pyrrolidin-3-yl]-5-fluoro-2,3-dihydroindol-1-yl]-(2-chloro-4-pyridinyl)methanone?
The InChIKey is SNZXDVMQROELJL-OWOJBTEDSA-N. The full InChI is InChI=1S/C27H24Cl2FN3O/c28-21-5-3-18(4-6-21)2-1-12-32-13-10-20(16-32)24-17-33(25-8-7-22(30)15-23(24)25)27(34)19-9-11-31-26(29)14-19/h1-9,11,14-15,20,24H,10,12-13,16-17H2/b2-1+.
What are the key properties of [3-[1-[(E)-3-(4-chlorophenyl)prop-2-enyl]pyrrolidin-3-yl]-5-fluoro-2,3-dihydroindol-1-yl]-(2-chloro-4-pyridinyl)methanone?
[3-[1-[(E)-3-(4-chlorophenyl)prop-2-enyl]pyrrolidin-3-yl]-5-fluoro-2,3-dihydroindol-1-yl]-(2-chloro-4-pyridinyl)methanone has a molecular weight of 496.41 g/mol, XLogP of 6.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 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-dihydroindol-1-yl]-(2-chloro-4-pyridinyl)methanone is sourced from PubChem (CID 11785245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).