1-[(3,4-dichlorophenyl)methyl]-2-ethoxycarbonylindole-4-diazonium

C18H14Cl2N3O2+ — CID 18522124

IUPAC1-[(3,4-dichlorophenyl)methyl]-2-ethoxycarbonylindole-4-diazonium
SMILESCCOC(=O)c1cc2c([N+]#N)cccc2n1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H14Cl2N3O2/c1-2-25-18(24)17-9-12-15(22-21)4-3-5-16(12)23(17)10-11-6-7-13(19)14(20)8-11/h3-9H,2,10H2,1H3/q+1
InChIKeyLBMXEMQTCUFYQW-UHFFFAOYSA-N
MW375.24 g/mol
LogP5.66
Rot. Bonds4

About 1-[(3,4-dichlorophenyl)methyl]-2-ethoxycarbonylindole-4-diazonium

1-[(3,4-dichlorophenyl)methyl]-2-ethoxycarbonylindole-4-diazonium (PubChem CID 18522124) has the molecular formula C18H14Cl2N3O2+ and a molecular weight of 375.24 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-2-ethoxycarbonylindole-4-diazonium.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methyl]-2-ethoxycarbonylindole-4-diazonium
PubChem CID18522124
Molecular FormulaC18H14Cl2N3O2+
Molecular Weight375.24 g/mol
Exact Mass374.05
IUPAC Name1-[(3,4-dichlorophenyl)methyl]-2-ethoxycarbonylindole-4-diazonium
SMILESCCOC(=O)c1cc2c([N+]#N)cccc2n1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H14Cl2N3O2/c1-2-25-18(24)17-9-12-15(22-21)4-3-5-16(12)23(17)10-11-6-7-13(19)14(20)8-11/h3-9H,2,10H2,1H3/q+1
InChIKeyLBMXEMQTCUFYQW-UHFFFAOYSA-N
XLogP5.66
TPSA59.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.24
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-bromo-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylate
CID 22311024
ethyl 1-[(3,4-dichlorophenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylate
CID 22310857
ethyl 1-[(4-methylphenyl)methyl]indole-2-carboxylate
CID 155536959
ethyl 1-[(3-cyanophenyl)methyl]-4-hydroxyindole-2-carboxylate
CID 54202309
ethyl 3-benzylsulfonyl-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylate
CID 22603402
ethyl 1-[(3,4-dichlorophenyl)methyl]-5-pyrrolidin-1-ylindole-2-carboxylate
CID 22311013
1-[(3,4-dichlorophenyl)methyl]-4-phenylindole-2-carboxylic acid
CID 22310972
ethyl 1-[(3,4-dichlorophenyl)methyl]-3-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)indole-2-carboxylate
CID 69355381
ethyl 1-[(3,4-dichlorophenyl)methyl]-3-nitropyrazole-5-carboxylate
CID 2988319
3-[(3,4-dichlorophenyl)methyl]-1H-benzimidazol-2-one;ethyl propanoate
CID 70551057
4-ethoxy-1-[(4-methylphenyl)methyl]indole-2-carboxylic acid
CID 42804741
ethyl 1-[(3,5-difluorophenyl)methyl]indole-2-carboxylate
CID 143638283

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-2-ethoxycarbonylindole-4-diazonium?
The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-2-ethoxycarbonylindole-4-diazonium (CID 18522124) is 1-[(3,4-dichlorophenyl)methyl]-2-ethoxycarbonylindole-4-diazonium.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]-2-ethoxycarbonylindole-4-diazonium?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-2-ethoxycarbonylindole-4-diazonium is CCOC(=O)c1cc2c([N+]#N)cccc2n1Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]-2-ethoxycarbonylindole-4-diazonium?
The InChIKey is LBMXEMQTCUFYQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2N3O2/c1-2-25-18(24)17-9-12-15(22-21)4-3-5-16(12)23(17)10-11-6-7-13(19)14(20)8-11/h3-9H,2,10H2,1H3/q+1.
What are the key properties of 1-[(3,4-dichlorophenyl)methyl]-2-ethoxycarbonylindole-4-diazonium?
1-[(3,4-dichlorophenyl)methyl]-2-ethoxycarbonylindole-4-diazonium has a molecular weight of 375.24 g/mol, XLogP of 5.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)methyl]-2-ethoxycarbonylindole-4-diazonium is sourced from PubChem (CID 18522124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).