methyl 3-[(5-methoxy-2-propan-2-ylindol-1-yl)methyl]benzoate

C21H23NO3 — CID 67684489

IUPACmethyl 3-[(5-methoxy-2-propan-2-ylindol-1-yl)methyl]benzoate
SMILESCOC(=O)c1cccc(Cn2c(C(C)C)cc3cc(OC)ccc32)c1
InChIInChI=1S/C21H23NO3/c1-14(2)20-12-17-11-18(24-3)8-9-19(17)22(20)13-15-6-5-7-16(10-15)21(23)25-4/h5-12,14H,13H2,1-4H3
InChIKeyJQYLXXWKLICLTL-UHFFFAOYSA-N
MW337.42 g/mol
LogP4.61
Rot. Bonds5

About methyl 3-[(5-methoxy-2-propan-2-ylindol-1-yl)methyl]benzoate

methyl 3-[(5-methoxy-2-propan-2-ylindol-1-yl)methyl]benzoate (PubChem CID 67684489) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is methyl 3-[(5-methoxy-2-propan-2-ylindol-1-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(5-methoxy-2-propan-2-ylindol-1-yl)methyl]benzoate
PubChem CID67684489
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Namemethyl 3-[(5-methoxy-2-propan-2-ylindol-1-yl)methyl]benzoate
SMILESCOC(=O)c1cccc(Cn2c(C(C)C)cc3cc(OC)ccc32)c1
InChIInChI=1S/C21H23NO3/c1-14(2)20-12-17-11-18(24-3)8-9-19(17)22(20)13-15-6-5-7-16(10-15)21(23)25-4/h5-12,14H,13H2,1-4H3
InChIKeyJQYLXXWKLICLTL-UHFFFAOYSA-N
XLogP4.61
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 3-[(5-methoxy-2-propan-2-ylindol-1-yl)methyl]benzoate with MolForge

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Related Compounds

methyl 3-[[5-methoxy-2-(3-methoxyphenyl)indol-1-yl]methyl]benzoate
CID 67685081
methyl 3-[[2-(2-fluorophenyl)-5-methoxyindol-1-yl]methyl]benzoate
CID 67685235
3-[[2-(furan-2-yl)-5-methoxyindol-1-yl]methyl]benzoic acid
CID 67684562
methyl 3-[(5-chloro-2-phenylindol-1-yl)methyl]benzoate
CID 67684782
3-[[2-phenyl-5-(trifluoromethoxy)indol-1-yl]methyl]benzoic acid
CID 67684519
5-methoxy-1-[(3-methoxyphenyl)methyl]-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide
CID 20801220
5-methoxy-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate
CID 154079979
methyl 3-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylimidazo[4,5-b]pyridin-1-yl]methyl]benzoate
CID 121418858
ethyl 5-methoxy-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate
CID 68699963
methyl 1-[(4-methoxyphenyl)methyl]-2-methylbenzimidazole-5-carboxylate
CID 134360348
methyl 1-[(3-methylphenyl)methyl]indole-5-carboxylate
CID 156703114
methyl 3-[[3-(naphthalen-1-ylmethyl)-2-oxobenzimidazol-1-yl]methyl]benzoate
CID 59497289

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-methoxy-2-propan-2-ylindol-1-yl)methyl]benzoate?
The IUPAC name of methyl 3-[(5-methoxy-2-propan-2-ylindol-1-yl)methyl]benzoate (CID 67684489) is methyl 3-[(5-methoxy-2-propan-2-ylindol-1-yl)methyl]benzoate.
What is the SMILES notation for methyl 3-[(5-methoxy-2-propan-2-ylindol-1-yl)methyl]benzoate?
The canonical SMILES for methyl 3-[(5-methoxy-2-propan-2-ylindol-1-yl)methyl]benzoate is COC(=O)c1cccc(Cn2c(C(C)C)cc3cc(OC)ccc32)c1.
What is the InChIKey of methyl 3-[(5-methoxy-2-propan-2-ylindol-1-yl)methyl]benzoate?
The InChIKey is JQYLXXWKLICLTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3/c1-14(2)20-12-17-11-18(24-3)8-9-19(17)22(20)13-15-6-5-7-16(10-15)21(23)25-4/h5-12,14H,13H2,1-4H3.
What are the key properties of methyl 3-[(5-methoxy-2-propan-2-ylindol-1-yl)methyl]benzoate?
methyl 3-[(5-methoxy-2-propan-2-ylindol-1-yl)methyl]benzoate has a molecular weight of 337.42 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-methoxy-2-propan-2-ylindol-1-yl)methyl]benzoate is sourced from PubChem (CID 67684489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).