ethyl 5-chloro-3-phenyl-1H-indole-2-carboxylate

C17H14ClNO2 — CID 737953

IUPACethyl 5-chloro-3-phenyl-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(Cl)cc2c1-c1ccccc1
InChIInChI=1S/C17H14ClNO2/c1-2-21-17(20)16-15(11-6-4-3-5-7-11)13-10-12(18)8-9-14(13)19-16/h3-10,19H,2H2,1H3
InChIKeyFSLOLRKVZPTMHC-UHFFFAOYSA-N
MW299.76 g/mol
LogP4.66
Rot. Bonds3

About ethyl 5-chloro-3-phenyl-1H-indole-2-carboxylate

ethyl 5-chloro-3-phenyl-1H-indole-2-carboxylate (PubChem CID 737953) has the molecular formula C17H14ClNO2 and a molecular weight of 299.76 g/mol. Its IUPAC name is ethyl 5-chloro-3-phenyl-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloro-3-phenyl-1H-indole-2-carboxylate
PubChem CID737953
Molecular FormulaC17H14ClNO2
Molecular Weight299.76 g/mol
Exact Mass299.07
IUPAC Nameethyl 5-chloro-3-phenyl-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(Cl)cc2c1-c1ccccc1
InChIInChI=1S/C17H14ClNO2/c1-2-21-17(20)16-15(11-6-4-3-5-7-11)13-10-12(18)8-9-14(13)19-16/h3-10,19H,2H2,1H3
InChIKeyFSLOLRKVZPTMHC-UHFFFAOYSA-N
XLogP4.66
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-3-phenyl-1H-indole-2-carboxylate?
The IUPAC name of ethyl 5-chloro-3-phenyl-1H-indole-2-carboxylate (CID 737953) is ethyl 5-chloro-3-phenyl-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 5-chloro-3-phenyl-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 5-chloro-3-phenyl-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2ccc(Cl)cc2c1-c1ccccc1.
What is the InChIKey of ethyl 5-chloro-3-phenyl-1H-indole-2-carboxylate?
The InChIKey is FSLOLRKVZPTMHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO2/c1-2-21-17(20)16-15(11-6-4-3-5-7-11)13-10-12(18)8-9-14(13)19-16/h3-10,19H,2H2,1H3.
What are the key properties of ethyl 5-chloro-3-phenyl-1H-indole-2-carboxylate?
ethyl 5-chloro-3-phenyl-1H-indole-2-carboxylate has a molecular weight of 299.76 g/mol, XLogP of 4.66, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-3-phenyl-1H-indole-2-carboxylate is sourced from PubChem (CID 737953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).