ethyl 4-chloro-7-phenylmethoxy-1H-indole-2-carboxylate

C18H16ClNO3 — CID 21194186

IUPACethyl 4-chloro-7-phenylmethoxy-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2c(Cl)ccc(OCc3ccccc3)c2[nH]1
InChIInChI=1S/C18H16ClNO3/c1-2-22-18(21)15-10-13-14(19)8-9-16(17(13)20-15)23-11-12-6-4-3-5-7-12/h3-10,20H,2,11H2,1H3
InChIKeyAGAZFLOWKKVRLK-UHFFFAOYSA-N
MW329.78 g/mol
LogP4.58
Rot. Bonds5

About ethyl 4-chloro-7-phenylmethoxy-1H-indole-2-carboxylate

ethyl 4-chloro-7-phenylmethoxy-1H-indole-2-carboxylate (PubChem CID 21194186) has the molecular formula C18H16ClNO3 and a molecular weight of 329.78 g/mol. Its IUPAC name is ethyl 4-chloro-7-phenylmethoxy-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-chloro-7-phenylmethoxy-1H-indole-2-carboxylate
PubChem CID21194186
Molecular FormulaC18H16ClNO3
Molecular Weight329.78 g/mol
Exact Mass329.08
IUPAC Nameethyl 4-chloro-7-phenylmethoxy-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2c(Cl)ccc(OCc3ccccc3)c2[nH]1
InChIInChI=1S/C18H16ClNO3/c1-2-22-18(21)15-10-13-14(19)8-9-16(17(13)20-15)23-11-12-6-4-3-5-7-12/h3-10,20H,2,11H2,1H3
InChIKeyAGAZFLOWKKVRLK-UHFFFAOYSA-N
XLogP4.58
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.78
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-methyl-6-phenylmethoxy-1H-indole-2-carboxylate
CID 22720009
ethyl 3-bromo-4-phenylmethoxybenzoate
CID 54793242
ethyl 4-phenylmethoxynaphthalene-2-carboxylate
CID 22127020
4-ethoxycarbonyl-2,5-bis(phenylmethoxy)benzoic acid
CID 156760748
ethyl 2-[6-ethoxycarbonyl-2,3,4-tris(phenylmethoxy)phenyl]-3,4,5-tris(phenylmethoxy)benzoate
CID 10396060
methyl 6-hydroxy-4-phenylmethoxy-1H-indole-2-carboxylate
CID 72545836
diethyl 5-phenylmethoxybenzene-1,3-dicarboxylate
CID 11393300
ethyl 3,5-difluoro-4-phenylmethoxybenzoate
CID 165353841
ethyl 4-amino-3-phenylmethoxybenzoate
CID 79021529
4-ethoxycarbonyl-2-phenylmethoxybenzoic acid
CID 175330974
7-[2-[benzyl(methyl)amino]ethoxy]-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide;hydrochloride
CID 67645541
ethyl 5-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-1H-indole-2-carboxylate
CID 22134793

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-7-phenylmethoxy-1H-indole-2-carboxylate?
The IUPAC name of ethyl 4-chloro-7-phenylmethoxy-1H-indole-2-carboxylate (CID 21194186) is ethyl 4-chloro-7-phenylmethoxy-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 4-chloro-7-phenylmethoxy-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 4-chloro-7-phenylmethoxy-1H-indole-2-carboxylate is CCOC(=O)c1cc2c(Cl)ccc(OCc3ccccc3)c2[nH]1.
What is the InChIKey of ethyl 4-chloro-7-phenylmethoxy-1H-indole-2-carboxylate?
The InChIKey is AGAZFLOWKKVRLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO3/c1-2-22-18(21)15-10-13-14(19)8-9-16(17(13)20-15)23-11-12-6-4-3-5-7-12/h3-10,20H,2,11H2,1H3.
What are the key properties of ethyl 4-chloro-7-phenylmethoxy-1H-indole-2-carboxylate?
ethyl 4-chloro-7-phenylmethoxy-1H-indole-2-carboxylate has a molecular weight of 329.78 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-7-phenylmethoxy-1H-indole-2-carboxylate is sourced from PubChem (CID 21194186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).