methyl 3-methoxy-4-[[5-[4-oxo-4-(propylamino)butyl]-1-propylindol-3-yl]methyl]benzoate

C28H36N2O4 — CID 14882666

IUPACmethyl 3-methoxy-4-[[5-[4-oxo-4-(propylamino)butyl]-1-propylindol-3-yl]methyl]benzoate
SMILESCCCNC(=O)CCCc1ccc2c(c1)c(Cc1ccc(C(=O)OC)cc1OC)cn2CCC
InChIInChI=1S/C28H36N2O4/c1-5-14-29-27(31)9-7-8-20-10-13-25-24(16-20)23(19-30(25)15-6-2)17-21-11-12-22(28(32)34-4)18-26(21)33-3/h10-13,16,18-19H,5-9,14-15,17H2,1-4H3,(H,29,31)
InChIKeyXRIRIVFXVJCBNC-UHFFFAOYSA-N
MW464.61 g/mol
LogP5.29
Rot. Bonds12

About methyl 3-methoxy-4-[[5-[4-oxo-4-(propylamino)butyl]-1-propylindol-3-yl]methyl]benzoate

methyl 3-methoxy-4-[[5-[4-oxo-4-(propylamino)butyl]-1-propylindol-3-yl]methyl]benzoate (PubChem CID 14882666) has the molecular formula C28H36N2O4 and a molecular weight of 464.61 g/mol. Its IUPAC name is methyl 3-methoxy-4-[[5-[4-oxo-4-(propylamino)butyl]-1-propylindol-3-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-methoxy-4-[[5-[4-oxo-4-(propylamino)butyl]-1-propylindol-3-yl]methyl]benzoate
PubChem CID14882666
Molecular FormulaC28H36N2O4
Molecular Weight464.61 g/mol
Exact Mass464.27
IUPAC Namemethyl 3-methoxy-4-[[5-[4-oxo-4-(propylamino)butyl]-1-propylindol-3-yl]methyl]benzoate
SMILESCCCNC(=O)CCCc1ccc2c(c1)c(Cc1ccc(C(=O)OC)cc1OC)cn2CCC
InChIInChI=1S/C28H36N2O4/c1-5-14-29-27(31)9-7-8-20-10-13-25-24(16-20)23(19-30(25)15-6-2)17-21-11-12-22(28(32)34-4)18-26(21)33-3/h10-13,16,18-19H,5-9,14-15,17H2,1-4H3,(H,29,31)
InChIKeyXRIRIVFXVJCBNC-UHFFFAOYSA-N
XLogP5.29
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.61
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-methoxy-4-[[5-[4-oxo-4-(propylamino)butyl]-1-propylindol-3-yl]methyl]benzoate with MolForge

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Related Compounds

3-methoxy-4-[[5-[(2S)-2-methyl-3-oxo-3-(propylamino)propyl]-1-propylindol-3-yl]methyl]benzoic acid
CID 67835013
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
methyl 4-[2-[5-[1-hydroxy-2-(propylcarbamoyl)butyl]-1-propylindol-3-yl]ethyl]-3-methoxybenzoate
CID 67834963
methyl 4-[[5-[4-(dimethylamino)-4-oxobut-1-enyl]-1-propylindol-3-yl]methyl]-3-methoxybenzoate
CID 67834722
3-methoxy-N-(2-methylphenyl)sulfonyl-4-[[5-[4-oxo-4-(propan-2-ylamino)butyl]-1-propylindol-3-yl]methyl]benzamide
CID 14882628
2-[3-[(2-methoxy-4-methoxycarbonylphenyl)methyl]-1-propylindol-5-yl]-5-oxooxolane-3-carboxylic acid
CID 19870632
methyl 4-[[5-[hydroxy-(1-methyl-2-oxopyrrolidin-3-yl)methyl]-1-propylindol-3-yl]methyl]-3-methoxybenzoate
CID 57102493
methyl 3-methoxy-4-[[1-methyl-5-[2-(morpholine-4-carbonylamino)ethyl]indol-3-yl]methyl]benzoate
CID 19995010
3-[3-[2-(4-methoxycarbonylphenoxy)ethyl]-1-propylindol-5-yl]propanoic acid
CID 70374520
methyl 3-[(4-carbonochloridoyl-2-methoxyphenyl)methyl]-1-methylindole-5-carboxylate
CID 19011120
methyl 4-[[5-amino-1-(cyclopropylmethyl)indol-3-yl]methyl]-3-methoxybenzoate
CID 23365878

Frequently Asked Questions

What is the IUPAC name of methyl 3-methoxy-4-[[5-[4-oxo-4-(propylamino)butyl]-1-propylindol-3-yl]methyl]benzoate?
The IUPAC name of methyl 3-methoxy-4-[[5-[4-oxo-4-(propylamino)butyl]-1-propylindol-3-yl]methyl]benzoate (CID 14882666) is methyl 3-methoxy-4-[[5-[4-oxo-4-(propylamino)butyl]-1-propylindol-3-yl]methyl]benzoate.
What is the SMILES notation for methyl 3-methoxy-4-[[5-[4-oxo-4-(propylamino)butyl]-1-propylindol-3-yl]methyl]benzoate?
The canonical SMILES for methyl 3-methoxy-4-[[5-[4-oxo-4-(propylamino)butyl]-1-propylindol-3-yl]methyl]benzoate is CCCNC(=O)CCCc1ccc2c(c1)c(Cc1ccc(C(=O)OC)cc1OC)cn2CCC.
What is the InChIKey of methyl 3-methoxy-4-[[5-[4-oxo-4-(propylamino)butyl]-1-propylindol-3-yl]methyl]benzoate?
The InChIKey is XRIRIVFXVJCBNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O4/c1-5-14-29-27(31)9-7-8-20-10-13-25-24(16-20)23(19-30(25)15-6-2)17-21-11-12-22(28(32)34-4)18-26(21)33-3/h10-13,16,18-19H,5-9,14-15,17H2,1-4H3,(H,29,31).
What are the key properties of methyl 3-methoxy-4-[[5-[4-oxo-4-(propylamino)butyl]-1-propylindol-3-yl]methyl]benzoate?
methyl 3-methoxy-4-[[5-[4-oxo-4-(propylamino)butyl]-1-propylindol-3-yl]methyl]benzoate has a molecular weight of 464.61 g/mol, XLogP of 5.29, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methoxy-4-[[5-[4-oxo-4-(propylamino)butyl]-1-propylindol-3-yl]methyl]benzoate is sourced from PubChem (CID 14882666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).