ethyl 5-chloro-1-[(7-fluoronaphthalen-1-yl)methyl]indole-2-carboxylate

C22H17ClFNO2 — CID 68578080

IUPACethyl 5-chloro-1-[(7-fluoronaphthalen-1-yl)methyl]indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(Cl)ccc2n1Cc1cccc2ccc(F)cc12
InChIInChI=1S/C22H17ClFNO2/c1-2-27-22(26)21-11-16-10-17(23)7-9-20(16)25(21)13-15-5-3-4-14-6-8-18(24)12-19(14)15/h3-12H,2,13H2,1H3
InChIKeyANUCAQLHYQJEHB-UHFFFAOYSA-N
MW381.83 g/mol
LogP5.81
Rot. Bonds4

About ethyl 5-chloro-1-[(7-fluoronaphthalen-1-yl)methyl]indole-2-carboxylate

ethyl 5-chloro-1-[(7-fluoronaphthalen-1-yl)methyl]indole-2-carboxylate (PubChem CID 68578080) has the molecular formula C22H17ClFNO2 and a molecular weight of 381.83 g/mol. Its IUPAC name is ethyl 5-chloro-1-[(7-fluoronaphthalen-1-yl)methyl]indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloro-1-[(7-fluoronaphthalen-1-yl)methyl]indole-2-carboxylate
PubChem CID68578080
Molecular FormulaC22H17ClFNO2
Molecular Weight381.83 g/mol
Exact Mass381.09
IUPAC Nameethyl 5-chloro-1-[(7-fluoronaphthalen-1-yl)methyl]indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(Cl)ccc2n1Cc1cccc2ccc(F)cc12
InChIInChI=1S/C22H17ClFNO2/c1-2-27-22(26)21-11-16-10-17(23)7-9-20(16)25(21)13-15-5-3-4-14-6-8-18(24)12-19(14)15/h3-12H,2,13H2,1H3
InChIKeyANUCAQLHYQJEHB-UHFFFAOYSA-N
XLogP5.81
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.83
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-1-[(7-fluoronaphthalen-1-yl)methyl]indole-2-carboxylate?
The IUPAC name of ethyl 5-chloro-1-[(7-fluoronaphthalen-1-yl)methyl]indole-2-carboxylate (CID 68578080) is ethyl 5-chloro-1-[(7-fluoronaphthalen-1-yl)methyl]indole-2-carboxylate.
What is the SMILES notation for ethyl 5-chloro-1-[(7-fluoronaphthalen-1-yl)methyl]indole-2-carboxylate?
The canonical SMILES for ethyl 5-chloro-1-[(7-fluoronaphthalen-1-yl)methyl]indole-2-carboxylate is CCOC(=O)c1cc2cc(Cl)ccc2n1Cc1cccc2ccc(F)cc12.
What is the InChIKey of ethyl 5-chloro-1-[(7-fluoronaphthalen-1-yl)methyl]indole-2-carboxylate?
The InChIKey is ANUCAQLHYQJEHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFNO2/c1-2-27-22(26)21-11-16-10-17(23)7-9-20(16)25(21)13-15-5-3-4-14-6-8-18(24)12-19(14)15/h3-12H,2,13H2,1H3.
What are the key properties of ethyl 5-chloro-1-[(7-fluoronaphthalen-1-yl)methyl]indole-2-carboxylate?
ethyl 5-chloro-1-[(7-fluoronaphthalen-1-yl)methyl]indole-2-carboxylate has a molecular weight of 381.83 g/mol, XLogP of 5.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-1-[(7-fluoronaphthalen-1-yl)methyl]indole-2-carboxylate is sourced from PubChem (CID 68578080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).