methyl 2-[4-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]piperidin-3-yl]acetate

C18H21Cl2N3O3 — CID 130408370

IUPACmethyl 2-[4-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]piperidin-3-yl]acetate
SMILESCOC(=O)CC1CNCCC1NC(=O)c1cc2c(Cl)c(Cl)ccc2n1C
InChIInChI=1S/C18H21Cl2N3O3/c1-23-14-4-3-12(19)17(20)11(14)8-15(23)18(25)22-13-5-6-21-9-10(13)7-16(24)26-2/h3-4,8,10,13,21H,5-7,9H2,1-2H3,(H,22,25)
InChIKeyBOFCNCCCIIGLBY-UHFFFAOYSA-N
MW398.29 g/mol
LogP2.76
Rot. Bonds4

About methyl 2-[4-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]piperidin-3-yl]acetate

methyl 2-[4-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]piperidin-3-yl]acetate (PubChem CID 130408370) has the molecular formula C18H21Cl2N3O3 and a molecular weight of 398.29 g/mol. Its IUPAC name is methyl 2-[4-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]piperidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]piperidin-3-yl]acetate
PubChem CID130408370
Molecular FormulaC18H21Cl2N3O3
Molecular Weight398.29 g/mol
Exact Mass397.10
IUPAC Namemethyl 2-[4-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]piperidin-3-yl]acetate
SMILESCOC(=O)CC1CNCCC1NC(=O)c1cc2c(Cl)c(Cl)ccc2n1C
InChIInChI=1S/C18H21Cl2N3O3/c1-23-14-4-3-12(19)17(20)11(14)8-15(23)18(25)22-13-5-6-21-9-10(13)7-16(24)26-2/h3-4,8,10,13,21H,5-7,9H2,1-2H3,(H,22,25)
InChIKeyBOFCNCCCIIGLBY-UHFFFAOYSA-N
XLogP2.76
TPSA72.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.29
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[4-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-(pyrazin-2-ylsulfamoyl)piperidin-3-yl]acetate
CID 130408290
4-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 130408441
N-[1-acetamidosulfanyl-3-(aminomethyl)piperidin-4-yl]-4,5-dichloro-1-methylindole-2-carboxamide
CID 145367541
4,5-dichloro-1-methyl-N-[4-(methylsulfonylcarbamoyl)cyclohexyl]indole-2-carboxamide
CID 130416961
4,5-dichloro-1-methyl-N-[2-(methylcarbamoyl)-2-azaspiro[3.3]heptan-7-yl]indole-2-carboxamide
CID 130416903
N-[1-(acetylsulfamoyl)azetidin-3-yl]-4,5-dichloro-1-methylindole-2-carboxamide
CID 130408286
N-[(3R,4S)-1-(acetylsulfamoyl)-3-carbamoylpiperidin-4-yl]-4,5-dichloro-1-methylindole-2-carboxamide
CID 130416972
N-[2-(acetylsulfamoyl)-2-azaspiro[3.3]heptan-7-yl]-4,5-dichloro-1-methylindole-2-carboxamide
CID 130417210
N-[(3R,4S)-1-(acetylsulfamoyl)-3-cyanopiperidin-4-yl]-4,5-dichloro-1-methylindole-2-carboxamide
CID 130408454
4,5-dichloro-N-[3-(2-diazoacetyl)cyclohexyl]-1-methylindole-2-carboxamide
CID 145367596
methyl 2-(3-ethylpiperidin-4-yl)acetate
CID 57098006
4,5-dichloro-1-methyl-N-(4-sulfamoylphenyl)indole-2-carboxamide
CID 130408598

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]piperidin-3-yl]acetate?
The IUPAC name of methyl 2-[4-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]piperidin-3-yl]acetate (CID 130408370) is methyl 2-[4-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]piperidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[4-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]piperidin-3-yl]acetate?
The canonical SMILES for methyl 2-[4-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]piperidin-3-yl]acetate is COC(=O)CC1CNCCC1NC(=O)c1cc2c(Cl)c(Cl)ccc2n1C.
What is the InChIKey of methyl 2-[4-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]piperidin-3-yl]acetate?
The InChIKey is BOFCNCCCIIGLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl2N3O3/c1-23-14-4-3-12(19)17(20)11(14)8-15(23)18(25)22-13-5-6-21-9-10(13)7-16(24)26-2/h3-4,8,10,13,21H,5-7,9H2,1-2H3,(H,22,25).
What are the key properties of methyl 2-[4-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]piperidin-3-yl]acetate?
methyl 2-[4-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]piperidin-3-yl]acetate has a molecular weight of 398.29 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]piperidin-3-yl]acetate is sourced from PubChem (CID 130408370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).