ethyl 3-(4-chlorophenyl)-5-ethoxy-1H-indole-2-carboxylate

C19H18ClNO3 — CID 94830137

IUPACethyl 3-(4-chlorophenyl)-5-ethoxy-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(OCC)cc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C19H18ClNO3/c1-3-23-14-9-10-16-15(11-14)17(12-5-7-13(20)8-6-12)18(21-16)19(22)24-4-2/h5-11,21H,3-4H2,1-2H3
InChIKeyFSYAADDAUDYHJP-UHFFFAOYSA-N
MW343.81 g/mol
LogP5.06
Rot. Bonds5

About ethyl 3-(4-chlorophenyl)-5-ethoxy-1H-indole-2-carboxylate

ethyl 3-(4-chlorophenyl)-5-ethoxy-1H-indole-2-carboxylate (PubChem CID 94830137) has the molecular formula C19H18ClNO3 and a molecular weight of 343.81 g/mol. Its IUPAC name is ethyl 3-(4-chlorophenyl)-5-ethoxy-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-chlorophenyl)-5-ethoxy-1H-indole-2-carboxylate
PubChem CID94830137
Molecular FormulaC19H18ClNO3
Molecular Weight343.81 g/mol
Exact Mass343.10
IUPAC Nameethyl 3-(4-chlorophenyl)-5-ethoxy-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(OCC)cc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C19H18ClNO3/c1-3-23-14-9-10-16-15(11-14)17(12-5-7-13(20)8-6-12)18(21-16)19(22)24-4-2/h5-11,21H,3-4H2,1-2H3
InChIKeyFSYAADDAUDYHJP-UHFFFAOYSA-N
XLogP5.06
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.81
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 5-ethoxy-3-methyl-1H-indole-2-carboxylate
CID 4777692
acetyl chloride;ethyl 5-acetyloxy-3-(4-propan-2-yloxyphenyl)-1H-indole-2-carboxylate
CID 87803026
ethyl 4,5-dichloro-3-(4-chlorophenyl)-1H-pyrrole-2-carboxylate
CID 177256247
ethyl 3-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenoxy]-1H-indole-2-carboxylate
CID 69382649
ethyl 3-(4-chlorophenyl)-4-methyl-5-phenyl-1H-pyrrole-2-carboxylate
CID 12910346
ethyl 6-chloro-4-oxo-3-phenyl-1,9-dihydropyrrolo[2,3-b]quinoline-2-carboxylate
CID 164681090
ethyl 5-ethoxy-3-[[2-(4-methylpiperidin-1-yl)acetyl]amino]-1H-indole-2-carboxylate
CID 3900647
ethyl 3-[(diphenylhydrazinylidene)methyl]-5-ethoxy-1H-indole-2-carboxylate
CID 3589980
ethyl 3-(4-chlorophenyl)sulfanyl-5-methyl-1H-indole-2-carboxylate
CID 71625158
ethyl 5-chloro-3-(4-methoxyphenyl)sulfanyl-1H-indole-2-carboxylate
CID 146173933
ethyl 3-iodo-5-phenylmethoxy-1H-indole-2-carboxylate
CID 25147379
ethyl 5-chloro-3-[(4-methoxyphenyl)iminomethyl]-1H-indole-2-carboxylate
CID 135939797

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-chlorophenyl)-5-ethoxy-1H-indole-2-carboxylate?
The IUPAC name of ethyl 3-(4-chlorophenyl)-5-ethoxy-1H-indole-2-carboxylate (CID 94830137) is ethyl 3-(4-chlorophenyl)-5-ethoxy-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 3-(4-chlorophenyl)-5-ethoxy-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 3-(4-chlorophenyl)-5-ethoxy-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2ccc(OCC)cc2c1-c1ccc(Cl)cc1.
What is the InChIKey of ethyl 3-(4-chlorophenyl)-5-ethoxy-1H-indole-2-carboxylate?
The InChIKey is FSYAADDAUDYHJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO3/c1-3-23-14-9-10-16-15(11-14)17(12-5-7-13(20)8-6-12)18(21-16)19(22)24-4-2/h5-11,21H,3-4H2,1-2H3.
What are the key properties of ethyl 3-(4-chlorophenyl)-5-ethoxy-1H-indole-2-carboxylate?
ethyl 3-(4-chlorophenyl)-5-ethoxy-1H-indole-2-carboxylate has a molecular weight of 343.81 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-chlorophenyl)-5-ethoxy-1H-indole-2-carboxylate is sourced from PubChem (CID 94830137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).