methyl 4-chloro-6-phenoxy-1H-indole-2-carboxylate

C16H12ClNO3 — CID 135358602

IUPACmethyl 4-chloro-6-phenoxy-1H-indole-2-carboxylate
SMILESCOC(=O)c1cc2c(Cl)cc(Oc3ccccc3)cc2[nH]1
InChIInChI=1S/C16H12ClNO3/c1-20-16(19)15-9-12-13(17)7-11(8-14(12)18-15)21-10-5-3-2-4-6-10/h2-9,18H,1H3
InChIKeyJDNMGQCMPSNWAP-UHFFFAOYSA-N
MW301.73 g/mol
LogP4.40
Rot. Bonds3

About methyl 4-chloro-6-phenoxy-1H-indole-2-carboxylate

methyl 4-chloro-6-phenoxy-1H-indole-2-carboxylate (PubChem CID 135358602) has the molecular formula C16H12ClNO3 and a molecular weight of 301.73 g/mol. Its IUPAC name is methyl 4-chloro-6-phenoxy-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-6-phenoxy-1H-indole-2-carboxylate
PubChem CID135358602
Molecular FormulaC16H12ClNO3
Molecular Weight301.73 g/mol
Exact Mass301.05
IUPAC Namemethyl 4-chloro-6-phenoxy-1H-indole-2-carboxylate
SMILESCOC(=O)c1cc2c(Cl)cc(Oc3ccccc3)cc2[nH]1
InChIInChI=1S/C16H12ClNO3/c1-20-16(19)15-9-12-13(17)7-11(8-14(12)18-15)21-10-5-3-2-4-6-10/h2-9,18H,1H3
InChIKeyJDNMGQCMPSNWAP-UHFFFAOYSA-N
XLogP4.40
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.73
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-(2-chlorophenoxy)-1H-indole-2-carboxylate
CID 135358278
6-[4-(aminomethyl)phenoxy]-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide
CID 70215578
6-(4-aminophenoxy)-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide
CID 70217817
methyl 6-(3,4-dichlorophenyl)sulfanyl-4-phenyl-1H-indole-2-carboxylate
CID 142453809
6-chloro-4-phenoxy-1H-indole-2-carboxylic acid
CID 135358549
methyl 4-amino-1H-indole-2-carboxylate
CID 19955413
methyl 4-chloro-5-fluoro-1H-indole-2-carboxylate
CID 130408699
methyl 2-(2-chlorophenyl)-4H-thieno[3,2-b]pyrrole-5-carboxylate
CID 39733827
1-bromo-3-chloro-2-methoxy-5-phenoxybenzene
CID 171366803
methyl 6-hydroxy-4-phenylmethoxy-1H-indole-2-carboxylate
CID 72545836
methyl 5-fluoro-4-hydroxy-1H-indole-2-carboxylate
CID 131390068
methyl 6-bromo-5-chloro-4-fluoro-1H-indole-2-carboxylate
CID 155973516

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-6-phenoxy-1H-indole-2-carboxylate?
The IUPAC name of methyl 4-chloro-6-phenoxy-1H-indole-2-carboxylate (CID 135358602) is methyl 4-chloro-6-phenoxy-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 4-chloro-6-phenoxy-1H-indole-2-carboxylate?
The canonical SMILES for methyl 4-chloro-6-phenoxy-1H-indole-2-carboxylate is COC(=O)c1cc2c(Cl)cc(Oc3ccccc3)cc2[nH]1.
What is the InChIKey of methyl 4-chloro-6-phenoxy-1H-indole-2-carboxylate?
The InChIKey is JDNMGQCMPSNWAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO3/c1-20-16(19)15-9-12-13(17)7-11(8-14(12)18-15)21-10-5-3-2-4-6-10/h2-9,18H,1H3.
What are the key properties of methyl 4-chloro-6-phenoxy-1H-indole-2-carboxylate?
methyl 4-chloro-6-phenoxy-1H-indole-2-carboxylate has a molecular weight of 301.73 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-6-phenoxy-1H-indole-2-carboxylate is sourced from PubChem (CID 135358602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).