methyl 4-[(1S)-1-[[1-(2-cyclohexyloxyethyl)indole-7-carbonyl]amino]ethyl]benzoate

C27H32N2O4 — CID 58306854

IUPACmethyl 4-[(1S)-1-[[1-(2-cyclohexyloxyethyl)indole-7-carbonyl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc([C@H](C)NC(=O)c2cccc3ccn(CCOC4CCCCC4)c23)cc1
InChIInChI=1S/C27H32N2O4/c1-19(20-11-13-22(14-12-20)27(31)32-2)28-26(30)24-10-6-7-21-15-16-29(25(21)24)17-18-33-23-8-4-3-5-9-23/h6-7,10-16,19,23H,3-5,8-9,17-18H2,1-2H3,(H,28,30)/t19-/m0/s1
InChIKeyKBPIDEBMGGFJKT-IBGZPJMESA-N
MW448.56 g/mol
LogP5.27
Rot. Bonds8

About methyl 4-[(1S)-1-[[1-(2-cyclohexyloxyethyl)indole-7-carbonyl]amino]ethyl]benzoate

methyl 4-[(1S)-1-[[1-(2-cyclohexyloxyethyl)indole-7-carbonyl]amino]ethyl]benzoate (PubChem CID 58306854) has the molecular formula C27H32N2O4 and a molecular weight of 448.56 g/mol. Its IUPAC name is methyl 4-[(1S)-1-[[1-(2-cyclohexyloxyethyl)indole-7-carbonyl]amino]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1S)-1-[[1-(2-cyclohexyloxyethyl)indole-7-carbonyl]amino]ethyl]benzoate
PubChem CID58306854
Molecular FormulaC27H32N2O4
Molecular Weight448.56 g/mol
Exact Mass448.24
IUPAC Namemethyl 4-[(1S)-1-[[1-(2-cyclohexyloxyethyl)indole-7-carbonyl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc([C@H](C)NC(=O)c2cccc3ccn(CCOC4CCCCC4)c23)cc1
InChIInChI=1S/C27H32N2O4/c1-19(20-11-13-22(14-12-20)27(31)32-2)28-26(30)24-10-6-7-21-15-16-29(25(21)24)17-18-33-23-8-4-3-5-9-23/h6-7,10-16,19,23H,3-5,8-9,17-18H2,1-2H3,(H,28,30)/t19-/m0/s1
InChIKeyKBPIDEBMGGFJKT-IBGZPJMESA-N
XLogP5.27
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.56
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[(1S)-1-[[1-(2-cyclohexyloxyethyl)indole-7-carbonyl]amino]ethyl]benzoate with MolForge

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Related Compounds

1-(2-cyclohexyloxyethyl)indole-7-carboxylic acid
CID 58306743
ethane;methyl 4-[(1S)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoate
CID 143564486
methyl 4-[(1R)-1-[[1-[(4-chlorophenyl)methyl]indole-7-carbonyl]amino]-2-hydroxyethyl]benzoate
CID 58306561
methyl 4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]-5-fluoroindole-7-carbonyl]amino]ethyl]benzoate
CID 58306581
methyl 4-[(1S)-1-[(1-methyl-2,3-dihydroindole-7-carbonyl)amino]ethyl]benzoate
CID 70896834
4-[(1S)-1-[[1-(isoquinolin-3-ylmethyl)indole-7-carbonyl]amino]ethyl]benzoic acid
CID 58306765
4-[(1S)-1-[[1-[(2-phenyl-1,3-oxazol-4-yl)methyl]indole-7-carbonyl]amino]ethyl]benzoic acid
CID 58307075
methyl 1-[2-(methylamino)ethyl]indole-7-carboxylate
CID 70935780
1-[2-(3-methoxypropoxy)ethyl]indole-7-carboxylic acid
CID 103180658
methyl 4-[(1S)-1-[[1-[(4-phenylphenyl)methyl]pyrrolo[2,3-c]pyridine-7-carbonyl]amino]ethyl]benzoate
CID 58307098
methyl 4-[(1S)-1-(spiro[1,2-dihydroindole-3,1'-cyclopentane]-7-carbonylamino)ethyl]benzoate
CID 121383687
methyl 5-(propan-2-ylcarbamoyl)naphthalene-2-carboxylate
CID 163232995

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1S)-1-[[1-(2-cyclohexyloxyethyl)indole-7-carbonyl]amino]ethyl]benzoate?
The IUPAC name of methyl 4-[(1S)-1-[[1-(2-cyclohexyloxyethyl)indole-7-carbonyl]amino]ethyl]benzoate (CID 58306854) is methyl 4-[(1S)-1-[[1-(2-cyclohexyloxyethyl)indole-7-carbonyl]amino]ethyl]benzoate.
What is the SMILES notation for methyl 4-[(1S)-1-[[1-(2-cyclohexyloxyethyl)indole-7-carbonyl]amino]ethyl]benzoate?
The canonical SMILES for methyl 4-[(1S)-1-[[1-(2-cyclohexyloxyethyl)indole-7-carbonyl]amino]ethyl]benzoate is COC(=O)c1ccc([C@H](C)NC(=O)c2cccc3ccn(CCOC4CCCCC4)c23)cc1.
What is the InChIKey of methyl 4-[(1S)-1-[[1-(2-cyclohexyloxyethyl)indole-7-carbonyl]amino]ethyl]benzoate?
The InChIKey is KBPIDEBMGGFJKT-IBGZPJMESA-N. The full InChI is InChI=1S/C27H32N2O4/c1-19(20-11-13-22(14-12-20)27(31)32-2)28-26(30)24-10-6-7-21-15-16-29(25(21)24)17-18-33-23-8-4-3-5-9-23/h6-7,10-16,19,23H,3-5,8-9,17-18H2,1-2H3,(H,28,30)/t19-/m0/s1.
What are the key properties of methyl 4-[(1S)-1-[[1-(2-cyclohexyloxyethyl)indole-7-carbonyl]amino]ethyl]benzoate?
methyl 4-[(1S)-1-[[1-(2-cyclohexyloxyethyl)indole-7-carbonyl]amino]ethyl]benzoate has a molecular weight of 448.56 g/mol, XLogP of 5.27, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1S)-1-[[1-(2-cyclohexyloxyethyl)indole-7-carbonyl]amino]ethyl]benzoate is sourced from PubChem (CID 58306854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).