methyl 1-[2-[2-[4-(dimethylamino)-4-phenylcyclohexyl]-1H-indol-3-yl]ethyl]triazole-4-carboxylate

C28H33N5O2 — CID 24954345

IUPACmethyl 1-[2-[2-[4-(dimethylamino)-4-phenylcyclohexyl]-1H-indol-3-yl]ethyl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(CCc2c(C3CCC(c4ccccc4)(N(C)C)CC3)[nH]c3ccccc23)nn1
InChIInChI=1S/C28H33N5O2/c1-32(2)28(21-9-5-4-6-10-21)16-13-20(14-17-28)26-23(22-11-7-8-12-24(22)29-26)15-18-33-19-25(30-31-33)27(34)35-3/h4-12,19-20,29H,13-18H2,1-3H3
InChIKeyDFKQIPONZNRFQS-UHFFFAOYSA-N
MW471.61 g/mol
LogP4.90
Rot. Bonds7

About methyl 1-[2-[2-[4-(dimethylamino)-4-phenylcyclohexyl]-1H-indol-3-yl]ethyl]triazole-4-carboxylate

methyl 1-[2-[2-[4-(dimethylamino)-4-phenylcyclohexyl]-1H-indol-3-yl]ethyl]triazole-4-carboxylate (PubChem CID 24954345) has the molecular formula C28H33N5O2 and a molecular weight of 471.61 g/mol. Its IUPAC name is methyl 1-[2-[2-[4-(dimethylamino)-4-phenylcyclohexyl]-1H-indol-3-yl]ethyl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[2-[4-(dimethylamino)-4-phenylcyclohexyl]-1H-indol-3-yl]ethyl]triazole-4-carboxylate
PubChem CID24954345
Molecular FormulaC28H33N5O2
Molecular Weight471.61 g/mol
Exact Mass471.26
IUPAC Namemethyl 1-[2-[2-[4-(dimethylamino)-4-phenylcyclohexyl]-1H-indol-3-yl]ethyl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(CCc2c(C3CCC(c4ccccc4)(N(C)C)CC3)[nH]c3ccccc23)nn1
InChIInChI=1S/C28H33N5O2/c1-32(2)28(21-9-5-4-6-10-21)16-13-20(14-17-28)26-23(22-11-7-8-12-24(22)29-26)15-18-33-19-25(30-31-33)27(34)35-3/h4-12,19-20,29H,13-18H2,1-3H3
InChIKeyDFKQIPONZNRFQS-UHFFFAOYSA-N
XLogP4.90
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.61
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[2-[4-(dimethylamino)-4-phenylcyclohexyl]-1H-indol-3-yl]ethyl]triazole-4-carboxylate?
The IUPAC name of methyl 1-[2-[2-[4-(dimethylamino)-4-phenylcyclohexyl]-1H-indol-3-yl]ethyl]triazole-4-carboxylate (CID 24954345) is methyl 1-[2-[2-[4-(dimethylamino)-4-phenylcyclohexyl]-1H-indol-3-yl]ethyl]triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[2-[2-[4-(dimethylamino)-4-phenylcyclohexyl]-1H-indol-3-yl]ethyl]triazole-4-carboxylate?
The canonical SMILES for methyl 1-[2-[2-[4-(dimethylamino)-4-phenylcyclohexyl]-1H-indol-3-yl]ethyl]triazole-4-carboxylate is COC(=O)c1cn(CCc2c(C3CCC(c4ccccc4)(N(C)C)CC3)[nH]c3ccccc23)nn1.
What is the InChIKey of methyl 1-[2-[2-[4-(dimethylamino)-4-phenylcyclohexyl]-1H-indol-3-yl]ethyl]triazole-4-carboxylate?
The InChIKey is DFKQIPONZNRFQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O2/c1-32(2)28(21-9-5-4-6-10-21)16-13-20(14-17-28)26-23(22-11-7-8-12-24(22)29-26)15-18-33-19-25(30-31-33)27(34)35-3/h4-12,19-20,29H,13-18H2,1-3H3.
What are the key properties of methyl 1-[2-[2-[4-(dimethylamino)-4-phenylcyclohexyl]-1H-indol-3-yl]ethyl]triazole-4-carboxylate?
methyl 1-[2-[2-[4-(dimethylamino)-4-phenylcyclohexyl]-1H-indol-3-yl]ethyl]triazole-4-carboxylate has a molecular weight of 471.61 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[2-[4-(dimethylamino)-4-phenylcyclohexyl]-1H-indol-3-yl]ethyl]triazole-4-carboxylate is sourced from PubChem (CID 24954345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).