ethane;ethyl 2-[4-[(3,5-dimethyl-2-phenylindol-1-yl)methyl]phenoxy]acetate

C29H33NO3 — CID 90738888

IUPACethane;ethyl 2-[4-[(3,5-dimethyl-2-phenylindol-1-yl)methyl]phenoxy]acetate
SMILESCC.CCOC(=O)COc1ccc(Cn2c(-c3ccccc3)c(C)c3cc(C)ccc32)cc1
InChIInChI=1S/C27H27NO3.C2H6/c1-4-30-26(29)18-31-23-13-11-21(12-14-23)17-28-25-15-10-19(2)16-24(25)20(3)27(28)22-8-6-5-7-9-22;1-2/h5-16H,4,17-18H2,1-3H3;1-2H3
InChIKeyYBAMULJTUMZIMN-UHFFFAOYSA-N
MW443.59 g/mol
LogP6.94
Rot. Bonds7

About ethane;ethyl 2-[4-[(3,5-dimethyl-2-phenylindol-1-yl)methyl]phenoxy]acetate

ethane;ethyl 2-[4-[(3,5-dimethyl-2-phenylindol-1-yl)methyl]phenoxy]acetate (PubChem CID 90738888) has the molecular formula C29H33NO3 and a molecular weight of 443.59 g/mol. Its IUPAC name is ethane;ethyl 2-[4-[(3,5-dimethyl-2-phenylindol-1-yl)methyl]phenoxy]acetate.

Molecular Properties

Compound Nameethane;ethyl 2-[4-[(3,5-dimethyl-2-phenylindol-1-yl)methyl]phenoxy]acetate
PubChem CID90738888
Molecular FormulaC29H33NO3
Molecular Weight443.59 g/mol
Exact Mass443.25
IUPAC Nameethane;ethyl 2-[4-[(3,5-dimethyl-2-phenylindol-1-yl)methyl]phenoxy]acetate
SMILESCC.CCOC(=O)COc1ccc(Cn2c(-c3ccccc3)c(C)c3cc(C)ccc32)cc1
InChIInChI=1S/C27H27NO3.C2H6/c1-4-30-26(29)18-31-23-13-11-21(12-14-23)17-28-25-15-10-19(2)16-24(25)20(3)27(28)22-8-6-5-7-9-22;1-2/h5-16H,4,17-18H2,1-3H3;1-2H3
InChIKeyYBAMULJTUMZIMN-UHFFFAOYSA-N
XLogP6.94
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.59
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[4-[[5-methoxy-2-(4-methoxyphenyl)-3-methylindol-1-yl]methyl]phenoxy]acetate
CID 54419601
1-(azepan-1-yl)-2-[4-[[3,5-dimethyl-2-(4-phenylmethoxyphenyl)indol-1-yl]methyl]phenoxy]ethanone
CID 70808877
ethyl 2-[2-[2-[2-[4-[[2-(4-fluorophenyl)-3-methyl-5-phenylmethoxyindol-1-yl]methyl]phenoxy]ethoxy]ethoxy]ethoxy]acetate
CID 134327355
ethyl 2-(3-acetyl-1-benzyl-2-methylindol-5-yl)oxyacetate
CID 1082711
2-(4-chlorophenyl)-3-methyl-1-[(4-methylphenyl)methyl]-5-phenylmethoxyindole
CID 134335662
N-ethyl-2-[4-[[2-(4-methoxyphenyl)-3-methyl-5-phenylmethoxyindol-1-yl]methyl]phenyl]acetamide
CID 139336695
[4-[[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]methyl]phenyl] hypoiodite
CID 166660979
1-[[4-(2-bromoethoxy)phenyl]methyl]-3-methyl-5-phenylmethoxy-2-(4-propan-2-yloxyphenyl)indole
CID 15545816
1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indole;(Z)-but-2-enedioic acid
CID 71502610
2-(4-fluorophenyl)-3-methyl-1-[(4-methylphenyl)methyl]indol-5-ol
CID 155579659
1-benzyl-3-(2,2-dimethylpropyl)-5-methyl-2-phenylindole
CID 11187749
ethyl 2-[4-[(3-dodecanoyl-2-ethoxycarbonyloxyindol-1-yl)methyl]phenoxy]acetate
CID 70022880

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 2-[4-[(3,5-dimethyl-2-phenylindol-1-yl)methyl]phenoxy]acetate?
The IUPAC name of ethane;ethyl 2-[4-[(3,5-dimethyl-2-phenylindol-1-yl)methyl]phenoxy]acetate (CID 90738888) is ethane;ethyl 2-[4-[(3,5-dimethyl-2-phenylindol-1-yl)methyl]phenoxy]acetate.
What is the SMILES notation for ethane;ethyl 2-[4-[(3,5-dimethyl-2-phenylindol-1-yl)methyl]phenoxy]acetate?
The canonical SMILES for ethane;ethyl 2-[4-[(3,5-dimethyl-2-phenylindol-1-yl)methyl]phenoxy]acetate is CC.CCOC(=O)COc1ccc(Cn2c(-c3ccccc3)c(C)c3cc(C)ccc32)cc1.
What is the InChIKey of ethane;ethyl 2-[4-[(3,5-dimethyl-2-phenylindol-1-yl)methyl]phenoxy]acetate?
The InChIKey is YBAMULJTUMZIMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO3.C2H6/c1-4-30-26(29)18-31-23-13-11-21(12-14-23)17-28-25-15-10-19(2)16-24(25)20(3)27(28)22-8-6-5-7-9-22;1-2/h5-16H,4,17-18H2,1-3H3;1-2H3.
What are the key properties of ethane;ethyl 2-[4-[(3,5-dimethyl-2-phenylindol-1-yl)methyl]phenoxy]acetate?
ethane;ethyl 2-[4-[(3,5-dimethyl-2-phenylindol-1-yl)methyl]phenoxy]acetate has a molecular weight of 443.59 g/mol, XLogP of 6.94, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 2-[4-[(3,5-dimethyl-2-phenylindol-1-yl)methyl]phenoxy]acetate is sourced from PubChem (CID 90738888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).