ethyl 3-[[[2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methylamino]methyl]-4,6-dimethyl-1H-indole-2-carboxylate

C28H36N2O4 — CID 10151786

IUPACethyl 3-[[[2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methylamino]methyl]-4,6-dimethyl-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2cc(C)cc(C)c2c1CNCC1CCCCC1(O)c1cccc(OC)c1
InChIInChI=1S/C28H36N2O4/c1-5-34-27(31)26-23(25-19(3)13-18(2)14-24(25)30-26)17-29-16-21-9-6-7-12-28(21,32)20-10-8-11-22(15-20)33-4/h8,10-11,13-15,21,29-30,32H,5-7,9,12,16-17H2,1-4H3
InChIKeyPMZHFOVQKFQHHV-UHFFFAOYSA-N
MW464.61 g/mol
LogP5.14
Rot. Bonds8

About ethyl 3-[[[2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methylamino]methyl]-4,6-dimethyl-1H-indole-2-carboxylate

ethyl 3-[[[2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methylamino]methyl]-4,6-dimethyl-1H-indole-2-carboxylate (PubChem CID 10151786) has the molecular formula C28H36N2O4 and a molecular weight of 464.61 g/mol. Its IUPAC name is ethyl 3-[[[2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methylamino]methyl]-4,6-dimethyl-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[[2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methylamino]methyl]-4,6-dimethyl-1H-indole-2-carboxylate
PubChem CID10151786
Molecular FormulaC28H36N2O4
Molecular Weight464.61 g/mol
Exact Mass464.27
IUPAC Nameethyl 3-[[[2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methylamino]methyl]-4,6-dimethyl-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2cc(C)cc(C)c2c1CNCC1CCCCC1(O)c1cccc(OC)c1
InChIInChI=1S/C28H36N2O4/c1-5-34-27(31)26-23(25-19(3)13-18(2)14-24(25)30-26)17-29-16-21-9-6-7-12-28(21,32)20-10-8-11-22(15-20)33-4/h8,10-11,13-15,21,29-30,32H,5-7,9,12,16-17H2,1-4H3
InChIKeyPMZHFOVQKFQHHV-UHFFFAOYSA-N
XLogP5.14
TPSA83.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.61
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze ethyl 3-[[[2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methylamino]methyl]-4,6-dimethyl-1H-indole-2-carboxylate with MolForge

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Related Compounds

ethyl 3-[[[2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methylamino]methyl]-5-methyl-1H-indole-2-carboxylate
CID 10161103
1-(3-methoxyphenyl)-2-[(2-phenylethylamino)methyl]cyclohexan-1-ol
CID 20534814
ethyl 4,6-dichloro-3-[[[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl]-methylamino]methyl]-1H-indole-2-carboxylate
CID 10289765
cis-(1S,2S)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;hydrochloride
CID 10017651
methyl 3-[[[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl]amino]methyl]-5-methyl-1H-indole-2-carboxylate
CID 10152039
[(1S,2R)-2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl-trimethylazanium
CID 7083191
cis-(1R,2R)-1-[3-(trideuteriomethoxy)phenyl]-2-[(trideuteriomethylamino)methyl]cyclohexan-1-ol
CID 59253436
ethyl 3-formyl-4,6-dimethyl-1H-indole-2-carboxylate
CID 3301707
[2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl-trimethylazanium iodide
CID 163331114
ethyl-[[2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl]-dimethylazanium iodide
CID 44662031
1-[2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]-N,N-dimethylmethanamine oxide
CID 22016064
2-(azepan-1-ylmethyl)-1-(3-methoxyphenyl)cycloheptan-1-ol
CID 68801883

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[[2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methylamino]methyl]-4,6-dimethyl-1H-indole-2-carboxylate?
The IUPAC name of ethyl 3-[[[2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methylamino]methyl]-4,6-dimethyl-1H-indole-2-carboxylate (CID 10151786) is ethyl 3-[[[2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methylamino]methyl]-4,6-dimethyl-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 3-[[[2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methylamino]methyl]-4,6-dimethyl-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 3-[[[2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methylamino]methyl]-4,6-dimethyl-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2cc(C)cc(C)c2c1CNCC1CCCCC1(O)c1cccc(OC)c1.
What is the InChIKey of ethyl 3-[[[2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methylamino]methyl]-4,6-dimethyl-1H-indole-2-carboxylate?
The InChIKey is PMZHFOVQKFQHHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O4/c1-5-34-27(31)26-23(25-19(3)13-18(2)14-24(25)30-26)17-29-16-21-9-6-7-12-28(21,32)20-10-8-11-22(15-20)33-4/h8,10-11,13-15,21,29-30,32H,5-7,9,12,16-17H2,1-4H3.
What are the key properties of ethyl 3-[[[2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methylamino]methyl]-4,6-dimethyl-1H-indole-2-carboxylate?
ethyl 3-[[[2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methylamino]methyl]-4,6-dimethyl-1H-indole-2-carboxylate has a molecular weight of 464.61 g/mol, XLogP of 5.14, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[[2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methylamino]methyl]-4,6-dimethyl-1H-indole-2-carboxylate is sourced from PubChem (CID 10151786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).