(E)-3-[5-methoxy-4-(methoxymethoxy)-1,3-dimethyl-2-(2-methylphenyl)indol-7-yl]-2-methylprop-2-enoic acid

C24H27NO5 — CID 10386793

IUPAC(E)-3-[5-methoxy-4-(methoxymethoxy)-1,3-dimethyl-2-(2-methylphenyl)indol-7-yl]-2-methylprop-2-enoic acid
SMILESCOCOc1c(OC)cc(/C=C(\C)C(=O)O)c2c1c(C)c(-c1ccccc1C)n2C
InChIInChI=1S/C24H27NO5/c1-14-9-7-8-10-18(14)21-16(3)20-22(25(21)4)17(11-15(2)24(26)27)12-19(29-6)23(20)30-13-28-5/h7-12H,13H2,1-6H3,(H,26,27)/b15-11+
InChIKeyULVYEUBTGHBWJH-RVDMUPIBSA-N
MW409.48 g/mol
LogP4.94
Rot. Bonds7

About (E)-3-[5-methoxy-4-(methoxymethoxy)-1,3-dimethyl-2-(2-methylphenyl)indol-7-yl]-2-methylprop-2-enoic acid

(E)-3-[5-methoxy-4-(methoxymethoxy)-1,3-dimethyl-2-(2-methylphenyl)indol-7-yl]-2-methylprop-2-enoic acid (PubChem CID 10386793) has the molecular formula C24H27NO5 and a molecular weight of 409.48 g/mol. Its IUPAC name is (E)-3-[5-methoxy-4-(methoxymethoxy)-1,3-dimethyl-2-(2-methylphenyl)indol-7-yl]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-methoxy-4-(methoxymethoxy)-1,3-dimethyl-2-(2-methylphenyl)indol-7-yl]-2-methylprop-2-enoic acid
PubChem CID10386793
Molecular FormulaC24H27NO5
Molecular Weight409.48 g/mol
Exact Mass409.19
IUPAC Name(E)-3-[5-methoxy-4-(methoxymethoxy)-1,3-dimethyl-2-(2-methylphenyl)indol-7-yl]-2-methylprop-2-enoic acid
SMILESCOCOc1c(OC)cc(/C=C(\C)C(=O)O)c2c1c(C)c(-c1ccccc1C)n2C
InChIInChI=1S/C24H27NO5/c1-14-9-7-8-10-18(14)21-16(3)20-22(25(21)4)17(11-15(2)24(26)27)12-19(29-6)23(20)30-13-28-5/h7-12H,13H2,1-6H3,(H,26,27)/b15-11+
InChIKeyULVYEUBTGHBWJH-RVDMUPIBSA-N
XLogP4.94
TPSA69.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-[5-methoxy-4-(methoxymethoxy)-1,3-dimethyl-2-(2-methylphenyl)indol-7-yl]-2-methylprop-2-enoate
CID 10343027
(E)-3-[5-methoxy-4-(methoxymethoxy)-2-(3-methoxyphenyl)-1,3-dimethylindol-7-yl]-2-methylprop-2-enoic acid
CID 10071054
5-methoxy-4-(methoxymethoxy)-2-(2-methoxyphenyl)-1,3-dimethylindole-7-carbaldehyde
CID 10384461
(E)-3-(4-hydroxy-5-methoxy-1,3-dimethyl-2-phenylindol-7-yl)-2-methylprop-2-enoic acid
CID 10315932
2-(3,4-dimethoxyphenyl)-5-methoxy-4-(methoxymethoxy)-1,3-dimethylindole-7-carbaldehyde
CID 10023856
5-methoxy-4-(methoxymethoxy)-2-(2-methoxyphenyl)-1,3-dimethylindole
CID 10065905
(Z)-3-[5-ethyl-3-methoxy-4-(methoxymethoxy)naphthalen-1-yl]-2-phenylprop-2-enoic acid
CID 11741233
ethyl (Z)-3-[5-ethyl-3-methoxy-4-(methoxymethoxy)naphthalen-1-yl]-2-methylprop-2-enoate
CID 10316348
ethyl (E)-3-[3-methoxy-4-(methoxymethoxy)-5-methylnaphthalen-1-yl]prop-2-enoate
CID 10019525
(E)-3-(4,5-dimethoxy-2-methylphenyl)-2-methylprop-2-enoic acid
CID 116866139
ethyl (Z)-3-[3-methoxy-4-(methoxymethoxy)naphthalen-1-yl]prop-2-enoate
CID 10425877
(2Z)-2-[[3-methoxy-4-(methoxymethoxy)-5-propylnaphthalen-1-yl]methylidene]butanoic acid
CID 10383765

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-methoxy-4-(methoxymethoxy)-1,3-dimethyl-2-(2-methylphenyl)indol-7-yl]-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-[5-methoxy-4-(methoxymethoxy)-1,3-dimethyl-2-(2-methylphenyl)indol-7-yl]-2-methylprop-2-enoic acid (CID 10386793) is (E)-3-[5-methoxy-4-(methoxymethoxy)-1,3-dimethyl-2-(2-methylphenyl)indol-7-yl]-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-methoxy-4-(methoxymethoxy)-1,3-dimethyl-2-(2-methylphenyl)indol-7-yl]-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-[5-methoxy-4-(methoxymethoxy)-1,3-dimethyl-2-(2-methylphenyl)indol-7-yl]-2-methylprop-2-enoic acid is COCOc1c(OC)cc(/C=C(\C)C(=O)O)c2c1c(C)c(-c1ccccc1C)n2C.
What is the InChIKey of (E)-3-[5-methoxy-4-(methoxymethoxy)-1,3-dimethyl-2-(2-methylphenyl)indol-7-yl]-2-methylprop-2-enoic acid?
The InChIKey is ULVYEUBTGHBWJH-RVDMUPIBSA-N. The full InChI is InChI=1S/C24H27NO5/c1-14-9-7-8-10-18(14)21-16(3)20-22(25(21)4)17(11-15(2)24(26)27)12-19(29-6)23(20)30-13-28-5/h7-12H,13H2,1-6H3,(H,26,27)/b15-11+.
What are the key properties of (E)-3-[5-methoxy-4-(methoxymethoxy)-1,3-dimethyl-2-(2-methylphenyl)indol-7-yl]-2-methylprop-2-enoic acid?
(E)-3-[5-methoxy-4-(methoxymethoxy)-1,3-dimethyl-2-(2-methylphenyl)indol-7-yl]-2-methylprop-2-enoic acid has a molecular weight of 409.48 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-methoxy-4-(methoxymethoxy)-1,3-dimethyl-2-(2-methylphenyl)indol-7-yl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 10386793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).