ethyl 3-[[[2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methylamino]methyl]-5-methyl-1H-indole-2-carboxylate

C27H34N2O4 — CID 10161103

IUPACethyl 3-[[[2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methylamino]methyl]-5-methyl-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(C)cc2c1CNCC1CCCCC1(O)c1cccc(OC)c1
InChIInChI=1S/C27H34N2O4/c1-4-33-26(30)25-23(22-14-18(2)11-12-24(22)29-25)17-28-16-20-8-5-6-13-27(20,31)19-9-7-10-21(15-19)32-3/h7,9-12,14-15,20,28-29,31H,4-6,8,13,16-17H2,1-3H3
InChIKeySJDNCRBQBCEQOB-UHFFFAOYSA-N
MW450.58 g/mol
LogP4.83
Rot. Bonds8

About ethyl 3-[[[2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methylamino]methyl]-5-methyl-1H-indole-2-carboxylate

ethyl 3-[[[2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methylamino]methyl]-5-methyl-1H-indole-2-carboxylate (PubChem CID 10161103) has the molecular formula C27H34N2O4 and a molecular weight of 450.58 g/mol. Its IUPAC name is ethyl 3-[[[2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methylamino]methyl]-5-methyl-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[[2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methylamino]methyl]-5-methyl-1H-indole-2-carboxylate
PubChem CID10161103
Molecular FormulaC27H34N2O4
Molecular Weight450.58 g/mol
Exact Mass450.25
IUPAC Nameethyl 3-[[[2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methylamino]methyl]-5-methyl-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(C)cc2c1CNCC1CCCCC1(O)c1cccc(OC)c1
InChIInChI=1S/C27H34N2O4/c1-4-33-26(30)25-23(22-14-18(2)11-12-24(22)29-25)17-28-16-20-8-5-6-13-27(20,31)19-9-7-10-21(15-19)32-3/h7,9-12,14-15,20,28-29,31H,4-6,8,13,16-17H2,1-3H3
InChIKeySJDNCRBQBCEQOB-UHFFFAOYSA-N
XLogP4.83
TPSA83.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[[2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methylamino]methyl]-5-methyl-1H-indole-2-carboxylate?
The IUPAC name of ethyl 3-[[[2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methylamino]methyl]-5-methyl-1H-indole-2-carboxylate (CID 10161103) is ethyl 3-[[[2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methylamino]methyl]-5-methyl-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 3-[[[2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methylamino]methyl]-5-methyl-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 3-[[[2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methylamino]methyl]-5-methyl-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2ccc(C)cc2c1CNCC1CCCCC1(O)c1cccc(OC)c1.
What is the InChIKey of ethyl 3-[[[2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methylamino]methyl]-5-methyl-1H-indole-2-carboxylate?
The InChIKey is SJDNCRBQBCEQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O4/c1-4-33-26(30)25-23(22-14-18(2)11-12-24(22)29-25)17-28-16-20-8-5-6-13-27(20,31)19-9-7-10-21(15-19)32-3/h7,9-12,14-15,20,28-29,31H,4-6,8,13,16-17H2,1-3H3.
What are the key properties of ethyl 3-[[[2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methylamino]methyl]-5-methyl-1H-indole-2-carboxylate?
ethyl 3-[[[2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methylamino]methyl]-5-methyl-1H-indole-2-carboxylate has a molecular weight of 450.58 g/mol, XLogP of 4.83, 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]-5-methyl-1H-indole-2-carboxylate is sourced from PubChem (CID 10161103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).