4,5-dichloro-N-[3-(2-diazoacetyl)cyclohexyl]-1-methylindole-2-carboxamide

C18H18Cl2N4O2 — CID 145367596

IUPAC4,5-dichloro-N-[3-(2-diazoacetyl)cyclohexyl]-1-methylindole-2-carboxamide
SMILESCn1c(C(=O)NC2CCCC(C(=O)C=[N+]=[N-])C2)cc2c(Cl)c(Cl)ccc21
InChIInChI=1S/C18H18Cl2N4O2/c1-24-14-6-5-13(19)17(20)12(14)8-15(24)18(26)23-11-4-2-3-10(7-11)16(25)9-22-21/h5-6,8-11H,2-4,7H2,1H3,(H,23,26)
InChIKeyAEOIYOLCWDWKFV-UHFFFAOYSA-N
MW393.27 g/mol
LogP3.64
Rot. Bonds4

About 4,5-dichloro-N-[3-(2-diazoacetyl)cyclohexyl]-1-methylindole-2-carboxamide

4,5-dichloro-N-[3-(2-diazoacetyl)cyclohexyl]-1-methylindole-2-carboxamide (PubChem CID 145367596) has the molecular formula C18H18Cl2N4O2 and a molecular weight of 393.27 g/mol. Its IUPAC name is 4,5-dichloro-N-[3-(2-diazoacetyl)cyclohexyl]-1-methylindole-2-carboxamide.

Molecular Properties

Compound Name4,5-dichloro-N-[3-(2-diazoacetyl)cyclohexyl]-1-methylindole-2-carboxamide
PubChem CID145367596
Molecular FormulaC18H18Cl2N4O2
Molecular Weight393.27 g/mol
Exact Mass392.08
IUPAC Name4,5-dichloro-N-[3-(2-diazoacetyl)cyclohexyl]-1-methylindole-2-carboxamide
SMILESCn1c(C(=O)NC2CCCC(C(=O)C=[N+]=[N-])C2)cc2c(Cl)c(Cl)ccc21
InChIInChI=1S/C18H18Cl2N4O2/c1-24-14-6-5-13(19)17(20)12(14)8-15(24)18(26)23-11-4-2-3-10(7-11)16(25)9-22-21/h5-6,8-11H,2-4,7H2,1H3,(H,23,26)
InChIKeyAEOIYOLCWDWKFV-UHFFFAOYSA-N
XLogP3.64
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.27
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

4-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 130408441
4,5-dichloro-1-methyl-N-[4-(methylsulfonylcarbamoyl)cyclohexyl]indole-2-carboxamide
CID 130416961
N-[1-(acetylsulfamoyl)azetidin-3-yl]-4,5-dichloro-1-methylindole-2-carboxamide
CID 130408286
4,5-dichloro-1-methyl-N-[2-(methylcarbamoyl)-2-azaspiro[3.3]heptan-7-yl]indole-2-carboxamide
CID 130416903
methyl 2-[4-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]piperidin-3-yl]acetate
CID 130408370
N-[2-(acetylsulfamoyl)-2-azaspiro[3.3]heptan-7-yl]-4,5-dichloro-1-methylindole-2-carboxamide
CID 130417210
4-chloro-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-1-methylindole-2-carboxamide
CID 121494335
2-cyclobutyl-2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]acetic acid
CID 130418464
N-[1-acetamidosulfanyl-3-(aminomethyl)piperidin-4-yl]-4,5-dichloro-1-methylindole-2-carboxamide
CID 145367541
N-[(3R,4S)-1-(acetylsulfamoyl)-3-carbamoylpiperidin-4-yl]-4,5-dichloro-1-methylindole-2-carboxamide
CID 130416972
N-cyclopropyl-1,4-dimethylindole-2-carboxamide
CID 110847973
N-[(3R,4S)-1-(acetylsulfamoyl)-3-cyanopiperidin-4-yl]-4,5-dichloro-1-methylindole-2-carboxamide
CID 130408454

Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-N-[3-(2-diazoacetyl)cyclohexyl]-1-methylindole-2-carboxamide?
The IUPAC name of 4,5-dichloro-N-[3-(2-diazoacetyl)cyclohexyl]-1-methylindole-2-carboxamide (CID 145367596) is 4,5-dichloro-N-[3-(2-diazoacetyl)cyclohexyl]-1-methylindole-2-carboxamide.
What is the SMILES notation for 4,5-dichloro-N-[3-(2-diazoacetyl)cyclohexyl]-1-methylindole-2-carboxamide?
The canonical SMILES for 4,5-dichloro-N-[3-(2-diazoacetyl)cyclohexyl]-1-methylindole-2-carboxamide is Cn1c(C(=O)NC2CCCC(C(=O)C=[N+]=[N-])C2)cc2c(Cl)c(Cl)ccc21.
What is the InChIKey of 4,5-dichloro-N-[3-(2-diazoacetyl)cyclohexyl]-1-methylindole-2-carboxamide?
The InChIKey is AEOIYOLCWDWKFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N4O2/c1-24-14-6-5-13(19)17(20)12(14)8-15(24)18(26)23-11-4-2-3-10(7-11)16(25)9-22-21/h5-6,8-11H,2-4,7H2,1H3,(H,23,26).
What are the key properties of 4,5-dichloro-N-[3-(2-diazoacetyl)cyclohexyl]-1-methylindole-2-carboxamide?
4,5-dichloro-N-[3-(2-diazoacetyl)cyclohexyl]-1-methylindole-2-carboxamide has a molecular weight of 393.27 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-N-[3-(2-diazoacetyl)cyclohexyl]-1-methylindole-2-carboxamide is sourced from PubChem (CID 145367596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).