ethyl 3-[(4-chlorophenyl)diazenyl]-1-[2-(diethylamino)ethyl]indole-2-carboxylate

C23H27ClN4O2 — CID 15152189

IUPACethyl 3-[(4-chlorophenyl)diazenyl]-1-[2-(diethylamino)ethyl]indole-2-carboxylate
SMILESCCOC(=O)c1c(/N=N/c2ccc(Cl)cc2)c2ccccc2n1CCN(CC)CC
InChIInChI=1S/C23H27ClN4O2/c1-4-27(5-2)15-16-28-20-10-8-7-9-19(20)21(22(28)23(29)30-6-3)26-25-18-13-11-17(24)12-14-18/h7-14H,4-6,15-16H2,1-3H3/b26-25+
InChIKeyCOLBCVWKXXVOLK-OCEACIFDSA-N
MW426.95 g/mol
LogP6.23
Rot. Bonds9

About ethyl 3-[(4-chlorophenyl)diazenyl]-1-[2-(diethylamino)ethyl]indole-2-carboxylate

ethyl 3-[(4-chlorophenyl)diazenyl]-1-[2-(diethylamino)ethyl]indole-2-carboxylate (PubChem CID 15152189) has the molecular formula C23H27ClN4O2 and a molecular weight of 426.95 g/mol. Its IUPAC name is ethyl 3-[(4-chlorophenyl)diazenyl]-1-[2-(diethylamino)ethyl]indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(4-chlorophenyl)diazenyl]-1-[2-(diethylamino)ethyl]indole-2-carboxylate
PubChem CID15152189
Molecular FormulaC23H27ClN4O2
Molecular Weight426.95 g/mol
Exact Mass426.18
IUPAC Nameethyl 3-[(4-chlorophenyl)diazenyl]-1-[2-(diethylamino)ethyl]indole-2-carboxylate
SMILESCCOC(=O)c1c(/N=N/c2ccc(Cl)cc2)c2ccccc2n1CCN(CC)CC
InChIInChI=1S/C23H27ClN4O2/c1-4-27(5-2)15-16-28-20-10-8-7-9-19(20)21(22(28)23(29)30-6-3)26-25-18-13-11-17(24)12-14-18/h7-14H,4-6,15-16H2,1-3H3/b26-25+
InChIKeyCOLBCVWKXXVOLK-OCEACIFDSA-N
XLogP6.23
TPSA59.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.95
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-chlorophenyl)diazenyl]-1-[2-(diethylamino)ethyl]indole-2-carboxylate?
The IUPAC name of ethyl 3-[(4-chlorophenyl)diazenyl]-1-[2-(diethylamino)ethyl]indole-2-carboxylate (CID 15152189) is ethyl 3-[(4-chlorophenyl)diazenyl]-1-[2-(diethylamino)ethyl]indole-2-carboxylate.
What is the SMILES notation for ethyl 3-[(4-chlorophenyl)diazenyl]-1-[2-(diethylamino)ethyl]indole-2-carboxylate?
The canonical SMILES for ethyl 3-[(4-chlorophenyl)diazenyl]-1-[2-(diethylamino)ethyl]indole-2-carboxylate is CCOC(=O)c1c(/N=N/c2ccc(Cl)cc2)c2ccccc2n1CCN(CC)CC.
What is the InChIKey of ethyl 3-[(4-chlorophenyl)diazenyl]-1-[2-(diethylamino)ethyl]indole-2-carboxylate?
The InChIKey is COLBCVWKXXVOLK-OCEACIFDSA-N. The full InChI is InChI=1S/C23H27ClN4O2/c1-4-27(5-2)15-16-28-20-10-8-7-9-19(20)21(22(28)23(29)30-6-3)26-25-18-13-11-17(24)12-14-18/h7-14H,4-6,15-16H2,1-3H3/b26-25+.
What are the key properties of ethyl 3-[(4-chlorophenyl)diazenyl]-1-[2-(diethylamino)ethyl]indole-2-carboxylate?
ethyl 3-[(4-chlorophenyl)diazenyl]-1-[2-(diethylamino)ethyl]indole-2-carboxylate has a molecular weight of 426.95 g/mol, XLogP of 6.23, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-chlorophenyl)diazenyl]-1-[2-(diethylamino)ethyl]indole-2-carboxylate is sourced from PubChem (CID 15152189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).