ethyl 1-(4-ethoxyphenyl)-2-methyl-5-[(4-propan-2-yloxycarbonylphenyl)methoxy]indole-3-carboxylate

C31H33NO6 — CID 2076807

IUPACethyl 1-(4-ethoxyphenyl)-2-methyl-5-[(4-propan-2-yloxycarbonylphenyl)methoxy]indole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(-c2ccc(OCC)cc2)c2ccc(OCc3ccc(C(=O)OC(C)C)cc3)cc12
InChIInChI=1S/C31H33NO6/c1-6-35-25-14-12-24(13-15-25)32-21(5)29(31(34)36-7-2)27-18-26(16-17-28(27)32)37-19-22-8-10-23(11-9-22)30(33)38-20(3)4/h8-18,20H,6-7,19H2,1-5H3
InChIKeyYDPISOTZZCUXFH-UHFFFAOYSA-N
MW515.61 g/mol
LogP6.66
Rot. Bonds10

About ethyl 1-(4-ethoxyphenyl)-2-methyl-5-[(4-propan-2-yloxycarbonylphenyl)methoxy]indole-3-carboxylate

ethyl 1-(4-ethoxyphenyl)-2-methyl-5-[(4-propan-2-yloxycarbonylphenyl)methoxy]indole-3-carboxylate (PubChem CID 2076807) has the molecular formula C31H33NO6 and a molecular weight of 515.61 g/mol. Its IUPAC name is ethyl 1-(4-ethoxyphenyl)-2-methyl-5-[(4-propan-2-yloxycarbonylphenyl)methoxy]indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-ethoxyphenyl)-2-methyl-5-[(4-propan-2-yloxycarbonylphenyl)methoxy]indole-3-carboxylate
PubChem CID2076807
Molecular FormulaC31H33NO6
Molecular Weight515.61 g/mol
Exact Mass515.23
IUPAC Nameethyl 1-(4-ethoxyphenyl)-2-methyl-5-[(4-propan-2-yloxycarbonylphenyl)methoxy]indole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(-c2ccc(OCC)cc2)c2ccc(OCc3ccc(C(=O)OC(C)C)cc3)cc12
InChIInChI=1S/C31H33NO6/c1-6-35-25-14-12-24(13-15-25)32-21(5)29(31(34)36-7-2)27-18-26(16-17-28(27)32)37-19-22-8-10-23(11-9-22)30(33)38-20(3)4/h8-18,20H,6-7,19H2,1-5H3
InChIKeyYDPISOTZZCUXFH-UHFFFAOYSA-N
XLogP6.66
TPSA75.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.61
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-(2-ethoxy-2-oxoethoxy)-1-(4-ethoxyphenyl)-2-methylindole-3-carboxylate
CID 1038232
ethyl 1-(4-ethoxyphenyl)-2-methyl-5-prop-2-enoxyindole-3-carboxylate
CID 2076805
ethyl 1-(4-ethoxyphenyl)-5-(1-methoxy-1-oxobutan-2-yl)oxy-2-methylindole-3-carboxylate
CID 19238131
2-methoxyethyl 1-(4-ethoxyphenyl)-5-hydroxy-2-methylindole-3-carboxylate
CID 17138681
ethyl 1-(4-methoxyphenyl)-2-methyl-5-(2-phenoxyethoxy)indole-3-carboxylate
CID 2076757
ethyl 5-[2-(dimethylamino)ethoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate
CID 23768342
ethyl 5-[(2R)-3-(tert-butylamino)-2-hydroxypropoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate
CID 51396686
[3-[3-ethoxycarbonyl-2-methyl-1-(4-methylphenyl)indol-5-yl]oxy-2-hydroxypropyl]-(2-hydroxyethyl)azanium
CID 4135752
ethyl 5-[(2R)-3-(benzylamino)-2-hydroxypropoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate
CID 1180098
propan-2-yl 4-[(4-chlorophenyl)methoxy]benzoate
CID 82186223
propan-2-yl 4-(phenoxymethyl)benzoate
CID 55357147
ethyl 1-[4-(diethylamino)phenyl]-5-[1-(dimethylamino)propan-2-yloxy]-2-methylindole-3-carboxylate
CID 23935259

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-ethoxyphenyl)-2-methyl-5-[(4-propan-2-yloxycarbonylphenyl)methoxy]indole-3-carboxylate?
The IUPAC name of ethyl 1-(4-ethoxyphenyl)-2-methyl-5-[(4-propan-2-yloxycarbonylphenyl)methoxy]indole-3-carboxylate (CID 2076807) is ethyl 1-(4-ethoxyphenyl)-2-methyl-5-[(4-propan-2-yloxycarbonylphenyl)methoxy]indole-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-ethoxyphenyl)-2-methyl-5-[(4-propan-2-yloxycarbonylphenyl)methoxy]indole-3-carboxylate?
The canonical SMILES for ethyl 1-(4-ethoxyphenyl)-2-methyl-5-[(4-propan-2-yloxycarbonylphenyl)methoxy]indole-3-carboxylate is CCOC(=O)c1c(C)n(-c2ccc(OCC)cc2)c2ccc(OCc3ccc(C(=O)OC(C)C)cc3)cc12.
What is the InChIKey of ethyl 1-(4-ethoxyphenyl)-2-methyl-5-[(4-propan-2-yloxycarbonylphenyl)methoxy]indole-3-carboxylate?
The InChIKey is YDPISOTZZCUXFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33NO6/c1-6-35-25-14-12-24(13-15-25)32-21(5)29(31(34)36-7-2)27-18-26(16-17-28(27)32)37-19-22-8-10-23(11-9-22)30(33)38-20(3)4/h8-18,20H,6-7,19H2,1-5H3.
What are the key properties of ethyl 1-(4-ethoxyphenyl)-2-methyl-5-[(4-propan-2-yloxycarbonylphenyl)methoxy]indole-3-carboxylate?
ethyl 1-(4-ethoxyphenyl)-2-methyl-5-[(4-propan-2-yloxycarbonylphenyl)methoxy]indole-3-carboxylate has a molecular weight of 515.61 g/mol, XLogP of 6.66, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-ethoxyphenyl)-2-methyl-5-[(4-propan-2-yloxycarbonylphenyl)methoxy]indole-3-carboxylate is sourced from PubChem (CID 2076807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).