(2,4-dichloro-3-methylphenyl)-[1-[5-(fluoromethoxy)pyrazine-2-carbonyl]-5-methylspiro[2H-indole-3,4'-piperidine]-1'-yl]methanone

C27H25Cl2FN4O3 — CID 171683955

IUPAC(2,4-dichloro-3-methylphenyl)-[1-[5-(fluoromethoxy)pyrazine-2-carbonyl]-5-methylspiro[2H-indole-3,4'-piperidine]-1'-yl]methanone
SMILESCc1ccc2c(c1)C1(CCN(C(=O)c3ccc(Cl)c(C)c3Cl)CC1)CN2C(=O)c1cnc(OCF)cn1
InChIInChI=1S/C27H25Cl2FN4O3/c1-16-3-6-22-19(11-16)27(14-34(22)26(36)21-12-32-23(13-31-21)37-15-30)7-9-33(10-8-27)25(35)18-4-5-20(28)17(2)24(18)29/h3-6,11-13H,7-10,14-15H2,1-2H3
InChIKeyPJXHOHHEESXLSP-UHFFFAOYSA-N
MW543.43 g/mol
LogP5.54
Rot. Bonds4

About (2,4-dichloro-3-methylphenyl)-[1-[5-(fluoromethoxy)pyrazine-2-carbonyl]-5-methylspiro[2H-indole-3,4'-piperidine]-1'-yl]methanone

(2,4-dichloro-3-methylphenyl)-[1-[5-(fluoromethoxy)pyrazine-2-carbonyl]-5-methylspiro[2H-indole-3,4'-piperidine]-1'-yl]methanone (PubChem CID 171683955) has the molecular formula C27H25Cl2FN4O3 and a molecular weight of 543.43 g/mol. Its IUPAC name is (2,4-dichloro-3-methylphenyl)-[1-[5-(fluoromethoxy)pyrazine-2-carbonyl]-5-methylspiro[2H-indole-3,4'-piperidine]-1'-yl]methanone.

Molecular Properties

Compound Name(2,4-dichloro-3-methylphenyl)-[1-[5-(fluoromethoxy)pyrazine-2-carbonyl]-5-methylspiro[2H-indole-3,4'-piperidine]-1'-yl]methanone
PubChem CID171683955
Molecular FormulaC27H25Cl2FN4O3
Molecular Weight543.43 g/mol
Exact Mass542.13
IUPAC Name(2,4-dichloro-3-methylphenyl)-[1-[5-(fluoromethoxy)pyrazine-2-carbonyl]-5-methylspiro[2H-indole-3,4'-piperidine]-1'-yl]methanone
SMILESCc1ccc2c(c1)C1(CCN(C(=O)c3ccc(Cl)c(C)c3Cl)CC1)CN2C(=O)c1cnc(OCF)cn1
InChIInChI=1S/C27H25Cl2FN4O3/c1-16-3-6-22-19(11-16)27(14-34(22)26(36)21-12-32-23(13-31-21)37-15-30)7-9-33(10-8-27)25(35)18-4-5-20(28)17(2)24(18)29/h3-6,11-13H,7-10,14-15H2,1-2H3
InChIKeyPJXHOHHEESXLSP-UHFFFAOYSA-N
XLogP5.54
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.43
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3,4-dimethoxyphenyl)-[5-methyl-1-[2-methyl-3-(trifluoromethyl)benzoyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]methanone
CID 171684810
(5-methyl-1,2-oxazol-3-yl)-(5-methyl-1'-prop-2-enylspiro[2H-indole-3,4'-piperidine]-1-yl)methanone
CID 23851756
[1-(2-chloro-5-methylsulfonylbenzoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]-(4-ethylphenyl)methanone
CID 171678394
(1'-cyclopropyl-5-methylspiro[2H-indole-3,4'-piperidine]-1-yl)-(3,5-dichlorophenyl)methanone
CID 23959121
[1-(4,6-dichloropyridine-2-carbonyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]-(3,4-dimethoxyphenyl)methanone
CID 171698730
[5-methyl-1'-(7-tricyclo[4.2.0.01,3]octanyl)spiro[2H-indole-3,4'-piperidine]-1-yl]-pyridin-2-ylmethanone
CID 58815551
[5-fluoro-1'-(3-fluoro-2-nitrobenzoyl)spiro[2H-indole-3,4'-piperidine]-1-yl]-(3-fluoro-2-methylphenyl)methanone
CID 171684331
ethyl 2-[5-chloro-1-(2,6-difluorobenzoyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]acetate
CID 59003951
[5-methyl-1'-(1-pyridin-3-ylpyrazole-4-carbonyl)spiro[2H-indole-3,4'-piperidine]-1-yl]-(2-phenoxyphenyl)methanone
CID 171684023
methyl 3-methyl-4-[1-[6-(trifluoromethyl)pyridine-2-carbonyl]spiro[2H-indole-3,4'-piperidine]-1'-carbonyl]benzoate
CID 171684918
1-[1'-(3,4-difluoro-2-methylbenzoyl)spiro[2H-indole-3,4'-piperidine]-1-yl]-2-(2-fluoro-4-nitrophenyl)ethanone
CID 171685485
(2-chlorophenyl)methyl 5-methyl-1'-(3-phenylprop-2-enyl)spiro[2H-indole-3,4'-piperidine]-1-carboxylate
CID 23911681

Frequently Asked Questions

What is the IUPAC name of (2,4-dichloro-3-methylphenyl)-[1-[5-(fluoromethoxy)pyrazine-2-carbonyl]-5-methylspiro[2H-indole-3,4'-piperidine]-1'-yl]methanone?
The IUPAC name of (2,4-dichloro-3-methylphenyl)-[1-[5-(fluoromethoxy)pyrazine-2-carbonyl]-5-methylspiro[2H-indole-3,4'-piperidine]-1'-yl]methanone (CID 171683955) is (2,4-dichloro-3-methylphenyl)-[1-[5-(fluoromethoxy)pyrazine-2-carbonyl]-5-methylspiro[2H-indole-3,4'-piperidine]-1'-yl]methanone.
What is the SMILES notation for (2,4-dichloro-3-methylphenyl)-[1-[5-(fluoromethoxy)pyrazine-2-carbonyl]-5-methylspiro[2H-indole-3,4'-piperidine]-1'-yl]methanone?
The canonical SMILES for (2,4-dichloro-3-methylphenyl)-[1-[5-(fluoromethoxy)pyrazine-2-carbonyl]-5-methylspiro[2H-indole-3,4'-piperidine]-1'-yl]methanone is Cc1ccc2c(c1)C1(CCN(C(=O)c3ccc(Cl)c(C)c3Cl)CC1)CN2C(=O)c1cnc(OCF)cn1.
What is the InChIKey of (2,4-dichloro-3-methylphenyl)-[1-[5-(fluoromethoxy)pyrazine-2-carbonyl]-5-methylspiro[2H-indole-3,4'-piperidine]-1'-yl]methanone?
The InChIKey is PJXHOHHEESXLSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Cl2FN4O3/c1-16-3-6-22-19(11-16)27(14-34(22)26(36)21-12-32-23(13-31-21)37-15-30)7-9-33(10-8-27)25(35)18-4-5-20(28)17(2)24(18)29/h3-6,11-13H,7-10,14-15H2,1-2H3.
What are the key properties of (2,4-dichloro-3-methylphenyl)-[1-[5-(fluoromethoxy)pyrazine-2-carbonyl]-5-methylspiro[2H-indole-3,4'-piperidine]-1'-yl]methanone?
(2,4-dichloro-3-methylphenyl)-[1-[5-(fluoromethoxy)pyrazine-2-carbonyl]-5-methylspiro[2H-indole-3,4'-piperidine]-1'-yl]methanone has a molecular weight of 543.43 g/mol, XLogP of 5.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dichloro-3-methylphenyl)-[1-[5-(fluoromethoxy)pyrazine-2-carbonyl]-5-methylspiro[2H-indole-3,4'-piperidine]-1'-yl]methanone is sourced from PubChem (CID 171683955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).