methyl 2-[5-(cyclohexa-1,5-dien-1-ylmethoxy)-6-methyl-1H-indol-3-yl]acetate

C19H21NO3 — CID 118357857

IUPACmethyl 2-[5-(cyclohexa-1,5-dien-1-ylmethoxy)-6-methyl-1H-indol-3-yl]acetate
SMILESCOC(=O)Cc1c[nH]c2cc(C)c(OCC3=CCCC=C3)cc12
InChIInChI=1S/C19H21NO3/c1-13-8-17-16(15(11-20-17)9-19(21)22-2)10-18(13)23-12-14-6-4-3-5-7-14/h4,6-8,10-11,20H,3,5,9,12H2,1-2H3
InChIKeyYQHOADZYTOQSBR-UHFFFAOYSA-N
MW311.38 g/mol
LogP3.85
Rot. Bonds5

About methyl 2-[5-(cyclohexa-1,5-dien-1-ylmethoxy)-6-methyl-1H-indol-3-yl]acetate

methyl 2-[5-(cyclohexa-1,5-dien-1-ylmethoxy)-6-methyl-1H-indol-3-yl]acetate (PubChem CID 118357857) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is methyl 2-[5-(cyclohexa-1,5-dien-1-ylmethoxy)-6-methyl-1H-indol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-(cyclohexa-1,5-dien-1-ylmethoxy)-6-methyl-1H-indol-3-yl]acetate
PubChem CID118357857
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Namemethyl 2-[5-(cyclohexa-1,5-dien-1-ylmethoxy)-6-methyl-1H-indol-3-yl]acetate
SMILESCOC(=O)Cc1c[nH]c2cc(C)c(OCC3=CCCC=C3)cc12
InChIInChI=1S/C19H21NO3/c1-13-8-17-16(15(11-20-17)9-19(21)22-2)10-18(13)23-12-14-6-4-3-5-7-14/h4,6-8,10-11,20H,3,5,9,12H2,1-2H3
InChIKeyYQHOADZYTOQSBR-UHFFFAOYSA-N
XLogP3.85
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(6-methyl-5-phenylmethoxy-1H-indol-3-yl)acetate
CID 71187027
2-methoxyethyl 2-(6-methyl-5-phenylmethoxy-1H-indol-3-yl)acetate
CID 135215758
methyl 2-(6-methyl-1H-indol-3-yl)acetate
CID 58828790
methyl 2-[5-(3,4-dimethylphenyl)-1H-indol-3-yl]acetate
CID 166042268
methyl 2-(5-ethoxy-2,6-dimethyl-1H-indol-3-yl)acetate
CID 91226592
ethyl 2-(6-bromo-5-methyl-1H-indol-3-yl)acetate
CID 137332505
2-(5-butoxy-1H-indol-3-yl)acetic acid;methyl 2-(5-butoxy-1H-indol-3-yl)acetate
CID 158449887
2-(5-cyclohexa-1,5-dien-1-yl-1H-indol-3-yl)acetic acid
CID 167159476
methyl 2-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]acetate
CID 126588250
methyl 2-[5-[3-[3-[(4-methylphenyl)methoxy]phenoxy]propoxy]-1H-indol-3-yl]acetate
CID 51038992
methyl 2-[5-(3,3-dimethylbutanoylamino)-1H-indol-3-yl]acetate
CID 129128632
methyl 2-[2-[(4-bromo-1H-indol-6-yl)methoxy]phenyl]acetate
CID 153350533

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(cyclohexa-1,5-dien-1-ylmethoxy)-6-methyl-1H-indol-3-yl]acetate?
The IUPAC name of methyl 2-[5-(cyclohexa-1,5-dien-1-ylmethoxy)-6-methyl-1H-indol-3-yl]acetate (CID 118357857) is methyl 2-[5-(cyclohexa-1,5-dien-1-ylmethoxy)-6-methyl-1H-indol-3-yl]acetate.
What is the SMILES notation for methyl 2-[5-(cyclohexa-1,5-dien-1-ylmethoxy)-6-methyl-1H-indol-3-yl]acetate?
The canonical SMILES for methyl 2-[5-(cyclohexa-1,5-dien-1-ylmethoxy)-6-methyl-1H-indol-3-yl]acetate is COC(=O)Cc1c[nH]c2cc(C)c(OCC3=CCCC=C3)cc12.
What is the InChIKey of methyl 2-[5-(cyclohexa-1,5-dien-1-ylmethoxy)-6-methyl-1H-indol-3-yl]acetate?
The InChIKey is YQHOADZYTOQSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3/c1-13-8-17-16(15(11-20-17)9-19(21)22-2)10-18(13)23-12-14-6-4-3-5-7-14/h4,6-8,10-11,20H,3,5,9,12H2,1-2H3.
What are the key properties of methyl 2-[5-(cyclohexa-1,5-dien-1-ylmethoxy)-6-methyl-1H-indol-3-yl]acetate?
methyl 2-[5-(cyclohexa-1,5-dien-1-ylmethoxy)-6-methyl-1H-indol-3-yl]acetate has a molecular weight of 311.38 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(cyclohexa-1,5-dien-1-ylmethoxy)-6-methyl-1H-indol-3-yl]acetate is sourced from PubChem (CID 118357857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).