tert-butyl 4-[4-ethoxy-2-(4-ethoxycarbonylphenyl)cyclohexyl]oxy-5-methoxy-7-methylindole-1-carboxylate

C32H41NO7 — CID 171842415

IUPACtert-butyl 4-[4-ethoxy-2-(4-ethoxycarbonylphenyl)cyclohexyl]oxy-5-methoxy-7-methylindole-1-carboxylate
SMILESCCOC(=O)c1ccc(C2CC(OCC)CCC2Oc2c(OC)cc(C)c3c2ccn3C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C32H41NO7/c1-8-37-23-14-15-26(25(19-23)21-10-12-22(13-11-21)30(34)38-9-2)39-29-24-16-17-33(31(35)40-32(4,5)6)28(24)20(3)18-27(29)36-7/h10-13,16-18,23,25-26H,8-9,14-15,19H2,1-7H3
InChIKeyBNCAMZBYHIIYHB-UHFFFAOYSA-N
MW551.68 g/mol
LogP7.04
Rot. Bonds8

About tert-butyl 4-[4-ethoxy-2-(4-ethoxycarbonylphenyl)cyclohexyl]oxy-5-methoxy-7-methylindole-1-carboxylate

tert-butyl 4-[4-ethoxy-2-(4-ethoxycarbonylphenyl)cyclohexyl]oxy-5-methoxy-7-methylindole-1-carboxylate (PubChem CID 171842415) has the molecular formula C32H41NO7 and a molecular weight of 551.68 g/mol. Its IUPAC name is tert-butyl 4-[4-ethoxy-2-(4-ethoxycarbonylphenyl)cyclohexyl]oxy-5-methoxy-7-methylindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-ethoxy-2-(4-ethoxycarbonylphenyl)cyclohexyl]oxy-5-methoxy-7-methylindole-1-carboxylate
PubChem CID171842415
Molecular FormulaC32H41NO7
Molecular Weight551.68 g/mol
Exact Mass551.29
IUPAC Nametert-butyl 4-[4-ethoxy-2-(4-ethoxycarbonylphenyl)cyclohexyl]oxy-5-methoxy-7-methylindole-1-carboxylate
SMILESCCOC(=O)c1ccc(C2CC(OCC)CCC2Oc2c(OC)cc(C)c3c2ccn3C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C32H41NO7/c1-8-37-23-14-15-26(25(19-23)21-10-12-22(13-11-21)30(34)38-9-2)39-29-24-16-17-33(31(35)40-32(4,5)6)28(24)20(3)18-27(29)36-7/h10-13,16-18,23,25-26H,8-9,14-15,19H2,1-7H3
InChIKeyBNCAMZBYHIIYHB-UHFFFAOYSA-N
XLogP7.04
TPSA85.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.68
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-[(1R,2S,5S)-5-ethoxy-2-[(5-methoxy-7-methyl-1H-indol-4-yl)oxy]cyclohexyl]benzoic acid
CID 171842442
tert-butyl 4-[[2-(3-amino-4-methoxycarbonylphenyl)-4-ethoxypiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;ethane
CID 176939892
tert-butyl 5-(difluoromethoxy)-4-[(3S,4S)-3-(4-methoxycarbonylphenyl)-1-(3,3,3-trifluoropropyl)piperidin-4-yl]oxy-7-methylindole-1-carboxylate
CID 171842411
tert-butyl 5-chloro-4-[(3R,4R)-3-(4-methoxycarbonylphenyl)-1-methylpiperidin-4-yl]oxy-7-methylindole-1-carboxylate
CID 176958086
tert-butyl 4-[[(3R,5S)-3-ethoxy-1-(5-methoxycarbonyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
CID 174349451
tert-butyl 4-[[3-ethoxy-1-(5-methoxycarbonyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
CID 174348520
tert-butyl 4-[[(2S,4R)-4-(cyclopropylmethoxy)-2-(4-methoxycarbonylphenyl)piperidin-1-yl]amino]-5-methoxy-7-methylindole-1-carboxylate
CID 177252781
tert-butyl 4-[[(2S)-4-(cyclopropylmethoxy)-2-(4-ethoxycarbonyl-3-fluorophenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
CID 169049846
tert-butyl 5-bromo-4-[(3R,4R)-1-(2,2-difluoroethyl)-3-(4-methoxycarbonylphenyl)piperidin-4-yl]oxy-7-methylindole-1-carboxylate
CID 176958132
4-[[4-ethoxy-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylic acid
CID 121362609
tert-butyl 4-[[2-(4-ethoxycarbonylphenyl)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-5,7-dimethylindole-1-carboxylate
CID 171853771
tert-butyl 5-methoxy-4-[(4-methoxypiperidin-1-yl)methyl]-7-methylindole-1-carboxylate;methyl benzoate
CID 144777732

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-ethoxy-2-(4-ethoxycarbonylphenyl)cyclohexyl]oxy-5-methoxy-7-methylindole-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-ethoxy-2-(4-ethoxycarbonylphenyl)cyclohexyl]oxy-5-methoxy-7-methylindole-1-carboxylate (CID 171842415) is tert-butyl 4-[4-ethoxy-2-(4-ethoxycarbonylphenyl)cyclohexyl]oxy-5-methoxy-7-methylindole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-ethoxy-2-(4-ethoxycarbonylphenyl)cyclohexyl]oxy-5-methoxy-7-methylindole-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-ethoxy-2-(4-ethoxycarbonylphenyl)cyclohexyl]oxy-5-methoxy-7-methylindole-1-carboxylate is CCOC(=O)c1ccc(C2CC(OCC)CCC2Oc2c(OC)cc(C)c3c2ccn3C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 4-[4-ethoxy-2-(4-ethoxycarbonylphenyl)cyclohexyl]oxy-5-methoxy-7-methylindole-1-carboxylate?
The InChIKey is BNCAMZBYHIIYHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41NO7/c1-8-37-23-14-15-26(25(19-23)21-10-12-22(13-11-21)30(34)38-9-2)39-29-24-16-17-33(31(35)40-32(4,5)6)28(24)20(3)18-27(29)36-7/h10-13,16-18,23,25-26H,8-9,14-15,19H2,1-7H3.
What are the key properties of tert-butyl 4-[4-ethoxy-2-(4-ethoxycarbonylphenyl)cyclohexyl]oxy-5-methoxy-7-methylindole-1-carboxylate?
tert-butyl 4-[4-ethoxy-2-(4-ethoxycarbonylphenyl)cyclohexyl]oxy-5-methoxy-7-methylindole-1-carboxylate has a molecular weight of 551.68 g/mol, XLogP of 7.04, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-ethoxy-2-(4-ethoxycarbonylphenyl)cyclohexyl]oxy-5-methoxy-7-methylindole-1-carboxylate is sourced from PubChem (CID 171842415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).