methyl 3-[3-chloro-5-[[3-methyl-4-(oxolan-3-yl)phenyl]methoxy]-1H-indol-2-yl]propanoate

C24H26ClNO4 — CID 163795173

IUPACmethyl 3-[3-chloro-5-[[3-methyl-4-(oxolan-3-yl)phenyl]methoxy]-1H-indol-2-yl]propanoate
SMILESCOC(=O)CCc1[nH]c2ccc(OCc3ccc(C4CCOC4)c(C)c3)cc2c1Cl
InChIInChI=1S/C24H26ClNO4/c1-15-11-16(3-5-19(15)17-9-10-29-14-17)13-30-18-4-6-21-20(12-18)24(25)22(26-21)7-8-23(27)28-2/h3-6,11-12,17,26H,7-10,13-14H2,1-2H3
InChIKeyOZBNQMFDTOZIRR-UHFFFAOYSA-N
MW427.93 g/mol
LogP5.32
Rot. Bonds7

About methyl 3-[3-chloro-5-[[3-methyl-4-(oxolan-3-yl)phenyl]methoxy]-1H-indol-2-yl]propanoate

methyl 3-[3-chloro-5-[[3-methyl-4-(oxolan-3-yl)phenyl]methoxy]-1H-indol-2-yl]propanoate (PubChem CID 163795173) has the molecular formula C24H26ClNO4 and a molecular weight of 427.93 g/mol. Its IUPAC name is methyl 3-[3-chloro-5-[[3-methyl-4-(oxolan-3-yl)phenyl]methoxy]-1H-indol-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-chloro-5-[[3-methyl-4-(oxolan-3-yl)phenyl]methoxy]-1H-indol-2-yl]propanoate
PubChem CID163795173
Molecular FormulaC24H26ClNO4
Molecular Weight427.93 g/mol
Exact Mass427.16
IUPAC Namemethyl 3-[3-chloro-5-[[3-methyl-4-(oxolan-3-yl)phenyl]methoxy]-1H-indol-2-yl]propanoate
SMILESCOC(=O)CCc1[nH]c2ccc(OCc3ccc(C4CCOC4)c(C)c3)cc2c1Cl
InChIInChI=1S/C24H26ClNO4/c1-15-11-16(3-5-19(15)17-9-10-29-14-17)13-30-18-4-6-21-20(12-18)24(25)22(26-21)7-8-23(27)28-2/h3-6,11-12,17,26H,7-10,13-14H2,1-2H3
InChIKeyOZBNQMFDTOZIRR-UHFFFAOYSA-N
XLogP5.32
TPSA60.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.93
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[3-methyl-5-[[3-methyl-4-(oxolan-3-yl)phenyl]methoxy]-1H-indol-2-yl]propanoate;3-[3-methyl-5-[[3-methyl-4-(oxolan-3-yl)phenyl]methoxy]-1H-indol-2-yl]propanoic acid
CID 163532677
methyl 3-[3-methyl-5-[[3-methyl-4-(oxan-4-yl)phenyl]methoxy]-1H-indol-2-yl]propanoate
CID 163740782
methyl 3-[5-[(4-cyclopentyloxy-3-methylphenyl)methoxy]-3-methyl-1H-indol-2-yl]propanoate
CID 163965102
ethyl 3-[5-[[4-(oxolan-3-yl)-3-(trifluoromethyl)phenyl]methoxy]-1H-indol-2-yl]propanoate
CID 146661135
3-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-3-methyl-1H-indol-2-yl]propanoic acid
CID 146663402
methyl 3-[5-[[6-cyclopentyl-5-(trifluoromethyl)-3-pyridinyl]methoxy]-3-methyl-1H-indol-2-yl]propanoate
CID 146661163
4-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-3-methyl-1H-indol-2-yl]butan-2-one
CID 170051485
methyl 3-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-1H-indol-2-yl]propanoate
CID 146663432
4-[3-chloro-5-[(4-cyclobutyl-3-methylphenyl)methoxy]-1H-indol-2-yl]butan-2-one;4-[3-chloro-5-[(4-cyclohexyl-3-methylphenyl)methoxy]-1H-indol-2-yl]butan-2-one;4-[3-chloro-5-[[4-(cyclopenten-1-yl)-3-methylphenyl]methoxy]-1H-indol-2-yl]butan-2-one;4-[3-chloro-5-[(6-cyclopentyl-5-methyl-3-pyridinyl)methoxy]-1H-indol-2-yl]butan-2-one;4-[3-chloro-5-[(4-cyclopentyloxy-3-methylphenyl)methoxy]-1H-indol-2-yl]butan-2-one;4-[5-[(4-cyclopentyl-3-methylphenyl)methoxy]-7-fluoro-1H-indol-2-yl]butan-2-one;4-[5-[(4-cyclopentyl-3-methylphenyl)methoxy]-1H-pyrrolo[2,3-b]pyridin-2-yl]butan-2-one
CID 163598561
3-chloro-5-[[4-(cyclopenten-1-yl)-3-(trifluoromethyl)phenyl]methoxy]-2-(3-methoxybut-3-enyl)-1H-indole
CID 146663488
methyl 2-[7-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetate
CID 67250606
2-[5-[(4-chlorophenyl)methoxy]-2-methyl-1H-indol-3-yl]acetic acid
CID 4569449

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-chloro-5-[[3-methyl-4-(oxolan-3-yl)phenyl]methoxy]-1H-indol-2-yl]propanoate?
The IUPAC name of methyl 3-[3-chloro-5-[[3-methyl-4-(oxolan-3-yl)phenyl]methoxy]-1H-indol-2-yl]propanoate (CID 163795173) is methyl 3-[3-chloro-5-[[3-methyl-4-(oxolan-3-yl)phenyl]methoxy]-1H-indol-2-yl]propanoate.
What is the SMILES notation for methyl 3-[3-chloro-5-[[3-methyl-4-(oxolan-3-yl)phenyl]methoxy]-1H-indol-2-yl]propanoate?
The canonical SMILES for methyl 3-[3-chloro-5-[[3-methyl-4-(oxolan-3-yl)phenyl]methoxy]-1H-indol-2-yl]propanoate is COC(=O)CCc1[nH]c2ccc(OCc3ccc(C4CCOC4)c(C)c3)cc2c1Cl.
What is the InChIKey of methyl 3-[3-chloro-5-[[3-methyl-4-(oxolan-3-yl)phenyl]methoxy]-1H-indol-2-yl]propanoate?
The InChIKey is OZBNQMFDTOZIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClNO4/c1-15-11-16(3-5-19(15)17-9-10-29-14-17)13-30-18-4-6-21-20(12-18)24(25)22(26-21)7-8-23(27)28-2/h3-6,11-12,17,26H,7-10,13-14H2,1-2H3.
What are the key properties of methyl 3-[3-chloro-5-[[3-methyl-4-(oxolan-3-yl)phenyl]methoxy]-1H-indol-2-yl]propanoate?
methyl 3-[3-chloro-5-[[3-methyl-4-(oxolan-3-yl)phenyl]methoxy]-1H-indol-2-yl]propanoate has a molecular weight of 427.93 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-chloro-5-[[3-methyl-4-(oxolan-3-yl)phenyl]methoxy]-1H-indol-2-yl]propanoate is sourced from PubChem (CID 163795173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).