2-(3-acetyl-5-bromoindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;2-[3-acetyl-5-(2-pyridin-2-ylethynyl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;2-ethynylpyridine

C62H57BrCl2F2N8O6 — CID 157398182

IUPAC2-(3-acetyl-5-bromoindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;2-[3-acetyl-5-(2-pyridin-2-ylethynyl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;2-ethynylpyridine
SMILESC#Cc1ccccn1.CC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C(C)C)c2ccc(Br)cc12.CC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C(C)C)c2ccc(C#Cc3ccccn3)cc12
InChIInChI=1S/C31H28ClFN4O3.C24H24BrClFN3O3.C7H5N/c1-20(2)37(18-29(39)35-16-23-7-6-9-27(32)31(23)33)30(40)19-36-17-26(21(3)38)25-15-22(11-13-28(25)36)10-12-24-8-4-5-14-34-24;1-14(2)30(12-22(32)28-10-16-5-4-6-20(26)24(16)27)23(33)13-29-11-19(15(3)31)18-9-17(25)7-8-21(18)29;1-2-7-5-3-4-6-8-7/h4-9,11,13-15,17,20H,16,18-19H2,1-3H3,(H,35,39);4-9,11,14H,10,12-13H2,1-3H3,(H,28,32);1,3-6H
InChIKeyBMVCYSAVJWSIMA-UHFFFAOYSA-N
MW1198.99 g/mol
LogP11.00
Rot. Bonds16

About 2-(3-acetyl-5-bromoindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;2-[3-acetyl-5-(2-pyridin-2-ylethynyl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;2-ethynylpyridine

2-(3-acetyl-5-bromoindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;2-[3-acetyl-5-(2-pyridin-2-ylethynyl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;2-ethynylpyridine (PubChem CID 157398182) has the molecular formula C62H57BrCl2F2N8O6 and a molecular weight of 1198.99 g/mol. Its IUPAC name is 2-(3-acetyl-5-bromoindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;2-[3-acetyl-5-(2-pyridin-2-ylethynyl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;2-ethynylpyridine.

Molecular Properties

Compound Name2-(3-acetyl-5-bromoindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;2-[3-acetyl-5-(2-pyridin-2-ylethynyl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;2-ethynylpyridine
PubChem CID157398182
Molecular FormulaC62H57BrCl2F2N8O6
Molecular Weight1198.99 g/mol
Exact Mass1196.29
IUPAC Name2-(3-acetyl-5-bromoindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;2-[3-acetyl-5-(2-pyridin-2-ylethynyl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;2-ethynylpyridine
SMILESC#Cc1ccccn1.CC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C(C)C)c2ccc(Br)cc12.CC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C(C)C)c2ccc(C#Cc3ccccn3)cc12
InChIInChI=1S/C31H28ClFN4O3.C24H24BrClFN3O3.C7H5N/c1-20(2)37(18-29(39)35-16-23-7-6-9-27(32)31(23)33)30(40)19-36-17-26(21(3)38)25-15-22(11-13-28(25)36)10-12-24-8-4-5-14-34-24;1-14(2)30(12-22(32)28-10-16-5-4-6-20(26)24(16)27)23(33)13-29-11-19(15(3)31)18-9-17(25)7-8-21(18)29;1-2-7-5-3-4-6-8-7/h4-9,11,13-15,17,20H,16,18-19H2,1-3H3,(H,35,39);4-9,11,14H,10,12-13H2,1-3H3,(H,28,32);1,3-6H
InChIKeyBMVCYSAVJWSIMA-UHFFFAOYSA-N
XLogP11.00
TPSA168.60 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001198.99
LogP ≤ 511.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-(3-acetyl-5-bromoindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;2-[3-acetyl-5-(2-pyridin-2-ylethynyl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;2-ethynylpyridine with MolForge

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Related Compounds

(2S,4R)-1-[2-[3-acetyl-5-(3,3-difluoropiperidine-1-carbonyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
CID 118322364
(2S,4R)-1-(2-(3-acetyl-5-((4-amino-2-oxo-1,2-dihydropyrimidin-5-yl)ethynyl)-1H-indol-1-yl)acetyl)-N-(3-chloro-2-fluorobenzyl)-4-fluoropyrrolidine-2-carboxamide
CID 118322913
(2S,4R)-1-(2-(3-acetyl-5-(phenylethynyl)-1H-indol-1-yl)acetyl)-N-(3-chloro-2-fluorobenzyl)-4-fluoropyrrolidine-2-carboxamide
CID 118322932
(2S,4R)-1-(2-(3-acetyl-5-(pyridin-2-ylethynyl)-1H-indol-1-yl)acetyl)-N-(3-chloro-2-fluorobenzyl)-4-fluoropyrrolidine-2-carboxamide
CID 118322964
(2S,4R)-1-(2-(3-acetyl-5-(pyridin-4-ylethynyl)-1H-indol-1-yl)acetyl)-N-(3-chloro-2-fluorobenzyl)-4-fluoropyrrolidine-2-carboxamide
CID 118322966
(2S,4R)-1-(2-(3-acetyl-5-(pyrazin-2-ylethynyl)-1H-indol-1-yl)acetyl)-N-(3-chloro-2-fluorobenzyl)-4-fluoropyrrolidine-2-carboxamide
CID 118322983
US9796741, cmp No. 151
CID 118323544
(2S,4R)-1-(2-(3-acetyl-5-(5-chloro-6-methylpyridin-3-yl)-1H-indol-1-yl)acetyl)-N-(2''-chloro-2-fluorobiphenyl-3-yl)-4-fluoropyrrolidine-2-carboxamide
CID 126643370
2-[3-acetyl-5-(2-fluoro-4-pyridinyl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide
CID 130299868
2-[3-acetyl-5-(2-pyridin-2-ylethynyl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide
CID 130299900
2-(3-acetyl-5-bromoindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide
CID 130299988
3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-N-(1-phenylethyl)indole-5-carboxamide
CID 130300132

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetyl-5-bromoindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;2-[3-acetyl-5-(2-pyridin-2-ylethynyl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;2-ethynylpyridine?
The IUPAC name of 2-(3-acetyl-5-bromoindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;2-[3-acetyl-5-(2-pyridin-2-ylethynyl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;2-ethynylpyridine (CID 157398182) is 2-(3-acetyl-5-bromoindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;2-[3-acetyl-5-(2-pyridin-2-ylethynyl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;2-ethynylpyridine.
What is the SMILES notation for 2-(3-acetyl-5-bromoindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;2-[3-acetyl-5-(2-pyridin-2-ylethynyl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;2-ethynylpyridine?
The canonical SMILES for 2-(3-acetyl-5-bromoindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;2-[3-acetyl-5-(2-pyridin-2-ylethynyl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;2-ethynylpyridine is C#Cc1ccccn1.CC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C(C)C)c2ccc(Br)cc12.CC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C(C)C)c2ccc(C#Cc3ccccn3)cc12.
What is the InChIKey of 2-(3-acetyl-5-bromoindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;2-[3-acetyl-5-(2-pyridin-2-ylethynyl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;2-ethynylpyridine?
The InChIKey is BMVCYSAVJWSIMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClFN4O3.C24H24BrClFN3O3.C7H5N/c1-20(2)37(18-29(39)35-16-23-7-6-9-27(32)31(23)33)30(40)19-36-17-26(21(3)38)25-15-22(11-13-28(25)36)10-12-24-8-4-5-14-34-24;1-14(2)30(12-22(32)28-10-16-5-4-6-20(26)24(16)27)23(33)13-29-11-19(15(3)31)18-9-17(25)7-8-21(18)29;1-2-7-5-3-4-6-8-7/h4-9,11,13-15,17,20H,16,18-19H2,1-3H3,(H,35,39);4-9,11,14H,10,12-13H2,1-3H3,(H,28,32);1,3-6H.
What are the key properties of 2-(3-acetyl-5-bromoindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;2-[3-acetyl-5-(2-pyridin-2-ylethynyl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;2-ethynylpyridine?
2-(3-acetyl-5-bromoindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;2-[3-acetyl-5-(2-pyridin-2-ylethynyl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;2-ethynylpyridine has a molecular weight of 1198.99 g/mol, XLogP of 11.00, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetyl-5-bromoindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;2-[3-acetyl-5-(2-pyridin-2-ylethynyl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;2-ethynylpyridine is sourced from PubChem (CID 157398182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).