2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2'-(5-fluoro-2-methylphenyl)spiro[indole-3,3'-piperidine]-1'-yl]acetyl fluoride

C27H22Cl2F2N2O — CID 150261729

IUPAC2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2'-(5-fluoro-2-methylphenyl)spiro[indole-3,3'-piperidine]-1'-yl]acetyl fluoride
SMILESCc1ccc(F)cc1[C@H]1N(CC(=O)F)CC[C@@H](c2cccc(Cl)c2)[C@]12C=Nc1cc(Cl)ccc12
InChIInChI=1S/C27H22Cl2F2N2O/c1-16-5-7-20(30)13-21(16)26-27(15-32-24-12-19(29)6-8-23(24)27)22(9-10-33(26)14-25(31)34)17-3-2-4-18(28)11-17/h2-8,11-13,15,22,26H,9-10,14H2,1H3/t22-,26+,27-/m0/s1
InChIKeyGBRSGJHPPIQDRL-FDJWOJMMSA-N
MW499.39 g/mol
LogP7.12
Rot. Bonds4

About 2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2'-(5-fluoro-2-methylphenyl)spiro[indole-3,3'-piperidine]-1'-yl]acetyl fluoride

2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2'-(5-fluoro-2-methylphenyl)spiro[indole-3,3'-piperidine]-1'-yl]acetyl fluoride (PubChem CID 150261729) has the molecular formula C27H22Cl2F2N2O and a molecular weight of 499.39 g/mol. Its IUPAC name is 2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2'-(5-fluoro-2-methylphenyl)spiro[indole-3,3'-piperidine]-1'-yl]acetyl fluoride.

Molecular Properties

Compound Name2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2'-(5-fluoro-2-methylphenyl)spiro[indole-3,3'-piperidine]-1'-yl]acetyl fluoride
PubChem CID150261729
Molecular FormulaC27H22Cl2F2N2O
Molecular Weight499.39 g/mol
Exact Mass498.11
IUPAC Name2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2'-(5-fluoro-2-methylphenyl)spiro[indole-3,3'-piperidine]-1'-yl]acetyl fluoride
SMILESCc1ccc(F)cc1[C@H]1N(CC(=O)F)CC[C@@H](c2cccc(Cl)c2)[C@]12C=Nc1cc(Cl)ccc12
InChIInChI=1S/C27H22Cl2F2N2O/c1-16-5-7-20(30)13-21(16)26-27(15-32-24-12-19(29)6-8-23(24)27)22(9-10-33(26)14-25(31)34)17-3-2-4-18(28)11-17/h2-8,11-13,15,22,26H,9-10,14H2,1H3/t22-,26+,27-/m0/s1
InChIKeyGBRSGJHPPIQDRL-FDJWOJMMSA-N
XLogP7.12
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.39
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2'-(5-fluoro-2-methylphenyl)spiro[indole-3,3'-piperidine]-1'-yl]acetyl fluoride?
The IUPAC name of 2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2'-(5-fluoro-2-methylphenyl)spiro[indole-3,3'-piperidine]-1'-yl]acetyl fluoride (CID 150261729) is 2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2'-(5-fluoro-2-methylphenyl)spiro[indole-3,3'-piperidine]-1'-yl]acetyl fluoride.
What is the SMILES notation for 2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2'-(5-fluoro-2-methylphenyl)spiro[indole-3,3'-piperidine]-1'-yl]acetyl fluoride?
The canonical SMILES for 2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2'-(5-fluoro-2-methylphenyl)spiro[indole-3,3'-piperidine]-1'-yl]acetyl fluoride is Cc1ccc(F)cc1[C@H]1N(CC(=O)F)CC[C@@H](c2cccc(Cl)c2)[C@]12C=Nc1cc(Cl)ccc12.
What is the InChIKey of 2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2'-(5-fluoro-2-methylphenyl)spiro[indole-3,3'-piperidine]-1'-yl]acetyl fluoride?
The InChIKey is GBRSGJHPPIQDRL-FDJWOJMMSA-N. The full InChI is InChI=1S/C27H22Cl2F2N2O/c1-16-5-7-20(30)13-21(16)26-27(15-32-24-12-19(29)6-8-23(24)27)22(9-10-33(26)14-25(31)34)17-3-2-4-18(28)11-17/h2-8,11-13,15,22,26H,9-10,14H2,1H3/t22-,26+,27-/m0/s1.
What are the key properties of 2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2'-(5-fluoro-2-methylphenyl)spiro[indole-3,3'-piperidine]-1'-yl]acetyl fluoride?
2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2'-(5-fluoro-2-methylphenyl)spiro[indole-3,3'-piperidine]-1'-yl]acetyl fluoride has a molecular weight of 499.39 g/mol, XLogP of 7.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2'-(5-fluoro-2-methylphenyl)spiro[indole-3,3'-piperidine]-1'-yl]acetyl fluoride is sourced from PubChem (CID 150261729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).