methyl 4-[[5-amino-1-(cyclopropylmethyl)indol-3-yl]methyl]-3-methoxybenzoate

C22H24N2O3 — CID 23365878

IUPACmethyl 4-[[5-amino-1-(cyclopropylmethyl)indol-3-yl]methyl]-3-methoxybenzoate
SMILESCOC(=O)c1ccc(Cc2cn(CC3CC3)c3ccc(N)cc23)c(OC)c1
InChIInChI=1S/C22H24N2O3/c1-26-21-10-16(22(25)27-2)6-5-15(21)9-17-13-24(12-14-3-4-14)20-8-7-18(23)11-19(17)20/h5-8,10-11,13-14H,3-4,9,12,23H2,1-2H3
InChIKeyLBPAHOABHCETRG-UHFFFAOYSA-N
MW364.45 g/mol
LogP4.02
Rot. Bonds6

About methyl 4-[[5-amino-1-(cyclopropylmethyl)indol-3-yl]methyl]-3-methoxybenzoate

methyl 4-[[5-amino-1-(cyclopropylmethyl)indol-3-yl]methyl]-3-methoxybenzoate (PubChem CID 23365878) has the molecular formula C22H24N2O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is methyl 4-[[5-amino-1-(cyclopropylmethyl)indol-3-yl]methyl]-3-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-[[5-amino-1-(cyclopropylmethyl)indol-3-yl]methyl]-3-methoxybenzoate
PubChem CID23365878
Molecular FormulaC22H24N2O3
Molecular Weight364.45 g/mol
Exact Mass364.18
IUPAC Namemethyl 4-[[5-amino-1-(cyclopropylmethyl)indol-3-yl]methyl]-3-methoxybenzoate
SMILESCOC(=O)c1ccc(Cc2cn(CC3CC3)c3ccc(N)cc23)c(OC)c1
InChIInChI=1S/C22H24N2O3/c1-26-21-10-16(22(25)27-2)6-5-15(21)9-17-13-24(12-14-3-4-14)20-8-7-18(23)11-19(17)20/h5-8,10-11,13-14H,3-4,9,12,23H2,1-2H3
InChIKeyLBPAHOABHCETRG-UHFFFAOYSA-N
XLogP4.02
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[(4-carbonochloridoyl-2-methoxyphenyl)methyl]-1-methylindole-5-carboxylate
CID 19011120
methyl 4-[[5-(cyclopentyloxycarbonylamino)-1-(2-methoxyethyl)indol-3-yl]methyl]-3-methoxybenzoate
CID 23365888
methyl 4-[[5-[hydroxy-(1-methyl-2-oxopyrrolidin-3-yl)methyl]-1-propylindol-3-yl]methyl]-3-methoxybenzoate
CID 57102493
methyl 4-[[5-(cyclopentyloxycarbonylamino)-1-(3-methylbutyl)indol-3-yl]methyl]-3-methoxybenzoate
CID 23365903
methyl 4-[2-[5-amino-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-3-yl]-2-oxoethyl]-3-methoxybenzoate
CID 70392661
methyl 3-methoxy-4-[[5-(2-methylpropylcarbamoyl)-1-propylindol-3-yl]methyl]benzoate
CID 10071716
2-[hydroxy-[3-[(2-methoxy-4-methoxycarbonylphenyl)methyl]-1-propylindol-5-yl]methyl]butanoic acid
CID 19870602
2-[3-[(2-methoxy-4-methoxycarbonylphenyl)methyl]-1-propylindol-5-yl]-5-oxooxolane-3-carboxylic acid
CID 19870632
methyl 4-[[5-[4-(dimethylamino)-4-oxobut-1-enyl]-1-propylindol-3-yl]methyl]-3-methoxybenzoate
CID 67834722
methyl 3-methoxy-4-[[5-[4-oxo-4-(propylamino)butyl]-1-propylindol-3-yl]methyl]benzoate
CID 14882666
methyl 3-methoxy-4-[[5-[3-[[3-[(2-methoxy-4-methoxycarbonylphenyl)methyl]-1-methylindol-5-yl]carbamoyloxy]propoxycarbonylamino]-1-methylindol-3-yl]methyl]benzoate
CID 59065563
methyl 3-methoxy-4-[[5-nitro-1-[(E)-3-pyridin-2-ylprop-2-enyl]indol-3-yl]methyl]benzoate
CID 19010474

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-amino-1-(cyclopropylmethyl)indol-3-yl]methyl]-3-methoxybenzoate?
The IUPAC name of methyl 4-[[5-amino-1-(cyclopropylmethyl)indol-3-yl]methyl]-3-methoxybenzoate (CID 23365878) is methyl 4-[[5-amino-1-(cyclopropylmethyl)indol-3-yl]methyl]-3-methoxybenzoate.
What is the SMILES notation for methyl 4-[[5-amino-1-(cyclopropylmethyl)indol-3-yl]methyl]-3-methoxybenzoate?
The canonical SMILES for methyl 4-[[5-amino-1-(cyclopropylmethyl)indol-3-yl]methyl]-3-methoxybenzoate is COC(=O)c1ccc(Cc2cn(CC3CC3)c3ccc(N)cc23)c(OC)c1.
What is the InChIKey of methyl 4-[[5-amino-1-(cyclopropylmethyl)indol-3-yl]methyl]-3-methoxybenzoate?
The InChIKey is LBPAHOABHCETRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3/c1-26-21-10-16(22(25)27-2)6-5-15(21)9-17-13-24(12-14-3-4-14)20-8-7-18(23)11-19(17)20/h5-8,10-11,13-14H,3-4,9,12,23H2,1-2H3.
What are the key properties of methyl 4-[[5-amino-1-(cyclopropylmethyl)indol-3-yl]methyl]-3-methoxybenzoate?
methyl 4-[[5-amino-1-(cyclopropylmethyl)indol-3-yl]methyl]-3-methoxybenzoate has a molecular weight of 364.45 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-amino-1-(cyclopropylmethyl)indol-3-yl]methyl]-3-methoxybenzoate is sourced from PubChem (CID 23365878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).