2-(4-methoxyphenyl)ethyl 3-chloro-1H-indole-2-carboxylate

C18H16ClNO3 — CID 46459684

IUPAC2-(4-methoxyphenyl)ethyl 3-chloro-1H-indole-2-carboxylate
SMILESCOc1ccc(CCOC(=O)c2[nH]c3ccccc3c2Cl)cc1
InChIInChI=1S/C18H16ClNO3/c1-22-13-8-6-12(7-9-13)10-11-23-18(21)17-16(19)14-4-2-3-5-15(14)20-17/h2-9,20H,10-11H2,1H3
InChIKeyCTQVHYILPFRKNX-UHFFFAOYSA-N
MW329.78 g/mol
LogP4.23
Rot. Bonds5

About 2-(4-methoxyphenyl)ethyl 3-chloro-1H-indole-2-carboxylate

2-(4-methoxyphenyl)ethyl 3-chloro-1H-indole-2-carboxylate (PubChem CID 46459684) has the molecular formula C18H16ClNO3 and a molecular weight of 329.78 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)ethyl 3-chloro-1H-indole-2-carboxylate.

Molecular Properties

Compound Name2-(4-methoxyphenyl)ethyl 3-chloro-1H-indole-2-carboxylate
PubChem CID46459684
Molecular FormulaC18H16ClNO3
Molecular Weight329.78 g/mol
Exact Mass329.08
IUPAC Name2-(4-methoxyphenyl)ethyl 3-chloro-1H-indole-2-carboxylate
SMILESCOc1ccc(CCOC(=O)c2[nH]c3ccccc3c2Cl)cc1
InChIInChI=1S/C18H16ClNO3/c1-22-13-8-6-12(7-9-13)10-11-23-18(21)17-16(19)14-4-2-3-5-15(14)20-17/h2-9,20H,10-11H2,1H3
InChIKeyCTQVHYILPFRKNX-UHFFFAOYSA-N
XLogP4.23
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 ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-fluorophenyl)methyl 3-chloro-1H-indole-2-carboxylate
CID 46459571
ethyl 3-(4-methoxyphenoxy)-1H-indole-2-carboxylate
CID 86224566
2-O-[2-(4-methoxyphenyl)ethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2662743
ethyl 6-chloro-3-[2-(4-methoxyphenyl)ethyl]-1H-indole-2-carboxylate
CID 102170434
[2-(2-methoxycarbonylanilino)-2-oxoethyl] 3-chloro-1H-indole-2-carboxylate
CID 55703991
2-(4-methoxyphenyl)ethyl 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 7571146
2-(4-methoxyphenoxy)ethyl 2-oxo-1H-quinoline-4-carboxylate
CID 2431955
[2-(4-hydroxyanilino)-2-oxoethyl] 3-chloro-1H-indole-2-carboxylate
CID 46459679
[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 3-chloro-1H-indole-2-carboxylate
CID 55704160
N-[2-(4-methoxyphenyl)ethyl]-2-oxo-1H-quinazoline-4-carboxamide
CID 110702529
2-(4-methoxyphenyl)ethyl 4-(acetamidomethyl)benzoate
CID 46819126
2-(4-methoxyphenoxy)ethyl 3-chloro-1-benzothiophene-2-carboxylate
CID 7824647

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)ethyl 3-chloro-1H-indole-2-carboxylate?
The IUPAC name of 2-(4-methoxyphenyl)ethyl 3-chloro-1H-indole-2-carboxylate (CID 46459684) is 2-(4-methoxyphenyl)ethyl 3-chloro-1H-indole-2-carboxylate.
What is the SMILES notation for 2-(4-methoxyphenyl)ethyl 3-chloro-1H-indole-2-carboxylate?
The canonical SMILES for 2-(4-methoxyphenyl)ethyl 3-chloro-1H-indole-2-carboxylate is COc1ccc(CCOC(=O)c2[nH]c3ccccc3c2Cl)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)ethyl 3-chloro-1H-indole-2-carboxylate?
The InChIKey is CTQVHYILPFRKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO3/c1-22-13-8-6-12(7-9-13)10-11-23-18(21)17-16(19)14-4-2-3-5-15(14)20-17/h2-9,20H,10-11H2,1H3.
What are the key properties of 2-(4-methoxyphenyl)ethyl 3-chloro-1H-indole-2-carboxylate?
2-(4-methoxyphenyl)ethyl 3-chloro-1H-indole-2-carboxylate has a molecular weight of 329.78 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)ethyl 3-chloro-1H-indole-2-carboxylate is sourced from PubChem (CID 46459684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).