methyl 5-[4-(2,6-dimethoxyphenyl)phenyl]-1H-indole-3-carboxylate

C24H21NO4 — CID 90353210

IUPACmethyl 5-[4-(2,6-dimethoxyphenyl)phenyl]-1H-indole-3-carboxylate
SMILESCOC(=O)c1c[nH]c2ccc(-c3ccc(-c4c(OC)cccc4OC)cc3)cc12
InChIInChI=1S/C24H21NO4/c1-27-21-5-4-6-22(28-2)23(21)16-9-7-15(8-10-16)17-11-12-20-18(13-17)19(14-25-20)24(26)29-3/h4-14,25H,1-3H3
InChIKeyPHLOHDWFAOCCTH-UHFFFAOYSA-N
MW387.44 g/mol
LogP5.31
Rot. Bonds5

About methyl 5-[4-(2,6-dimethoxyphenyl)phenyl]-1H-indole-3-carboxylate

methyl 5-[4-(2,6-dimethoxyphenyl)phenyl]-1H-indole-3-carboxylate (PubChem CID 90353210) has the molecular formula C24H21NO4 and a molecular weight of 387.44 g/mol. Its IUPAC name is methyl 5-[4-(2,6-dimethoxyphenyl)phenyl]-1H-indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-(2,6-dimethoxyphenyl)phenyl]-1H-indole-3-carboxylate
PubChem CID90353210
Molecular FormulaC24H21NO4
Molecular Weight387.44 g/mol
Exact Mass387.15
IUPAC Namemethyl 5-[4-(2,6-dimethoxyphenyl)phenyl]-1H-indole-3-carboxylate
SMILESCOC(=O)c1c[nH]c2ccc(-c3ccc(-c4c(OC)cccc4OC)cc3)cc12
InChIInChI=1S/C24H21NO4/c1-27-21-5-4-6-22(28-2)23(21)16-9-7-15(8-10-16)17-11-12-20-18(13-17)19(14-25-20)24(26)29-3/h4-14,25H,1-3H3
InChIKeyPHLOHDWFAOCCTH-UHFFFAOYSA-N
XLogP5.31
TPSA60.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.44
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-fluoro-1H-indole-3-carboxylate
CID 34176452
methyl 5-(4-hydroxy-2-methylphenyl)-1H-indole-3-carboxylate
CID 57443275
methyl 5-methylsulfanyl-1H-indole-3-carboxylate
CID 89470406
ethane;methyl 1H-indole-3-carboxylate
CID 143850313
methyl 6-chloro-5-[4-(2-hydroxypropan-2-yl)-3-methoxyphenyl]-1H-indole-3-carboxylate
CID 86698700
5-(4-methylphenyl)-1H-indole-3-carboxylic acid
CID 82297777
5-(4-chlorophenyl)-1H-indole-3-carboxylic acid
CID 82306175
methyl 5-ethylsulfonyl-1H-indole-3-carboxylate
CID 83984813
5-(3,5-dichlorophenyl)-1H-indole-3-carboxylic acid
CID 172654759
methyl 5-(3-hydroxycyclobutyl)-1H-indole-3-carboxylate
CID 168986739
methyl 2-(4-methoxy-1H-indol-3-yl)-2-oxoacetate
CID 53419524
N-(2,3-dimethoxyphenyl)-2-(5-fluoro-1H-indol-3-yl)-2-oxoacetamide
CID 16764740

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-(2,6-dimethoxyphenyl)phenyl]-1H-indole-3-carboxylate?
The IUPAC name of methyl 5-[4-(2,6-dimethoxyphenyl)phenyl]-1H-indole-3-carboxylate (CID 90353210) is methyl 5-[4-(2,6-dimethoxyphenyl)phenyl]-1H-indole-3-carboxylate.
What is the SMILES notation for methyl 5-[4-(2,6-dimethoxyphenyl)phenyl]-1H-indole-3-carboxylate?
The canonical SMILES for methyl 5-[4-(2,6-dimethoxyphenyl)phenyl]-1H-indole-3-carboxylate is COC(=O)c1c[nH]c2ccc(-c3ccc(-c4c(OC)cccc4OC)cc3)cc12.
What is the InChIKey of methyl 5-[4-(2,6-dimethoxyphenyl)phenyl]-1H-indole-3-carboxylate?
The InChIKey is PHLOHDWFAOCCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO4/c1-27-21-5-4-6-22(28-2)23(21)16-9-7-15(8-10-16)17-11-12-20-18(13-17)19(14-25-20)24(26)29-3/h4-14,25H,1-3H3.
What are the key properties of methyl 5-[4-(2,6-dimethoxyphenyl)phenyl]-1H-indole-3-carboxylate?
methyl 5-[4-(2,6-dimethoxyphenyl)phenyl]-1H-indole-3-carboxylate has a molecular weight of 387.44 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-(2,6-dimethoxyphenyl)phenyl]-1H-indole-3-carboxylate is sourced from PubChem (CID 90353210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).