methyl 3-methoxy-4-[[1-methyl-5-[2-(morpholine-4-carbonylamino)ethyl]indol-3-yl]methyl]benzoate

C26H31N3O5 — CID 19995010

IUPACmethyl 3-methoxy-4-[[1-methyl-5-[2-(morpholine-4-carbonylamino)ethyl]indol-3-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cc2cn(C)c3ccc(CCNC(=O)N4CCOCC4)cc23)c(OC)c1
InChIInChI=1S/C26H31N3O5/c1-28-17-21(15-19-5-6-20(25(30)33-3)16-24(19)32-2)22-14-18(4-7-23(22)28)8-9-27-26(31)29-10-12-34-13-11-29/h4-7,14,16-17H,8-13,15H2,1-3H3,(H,27,31)
InChIKeySXBWSSHLPIHFHT-UHFFFAOYSA-N
MW465.55 g/mol
LogP3.15
Rot. Bonds7

About methyl 3-methoxy-4-[[1-methyl-5-[2-(morpholine-4-carbonylamino)ethyl]indol-3-yl]methyl]benzoate

methyl 3-methoxy-4-[[1-methyl-5-[2-(morpholine-4-carbonylamino)ethyl]indol-3-yl]methyl]benzoate (PubChem CID 19995010) has the molecular formula C26H31N3O5 and a molecular weight of 465.55 g/mol. Its IUPAC name is methyl 3-methoxy-4-[[1-methyl-5-[2-(morpholine-4-carbonylamino)ethyl]indol-3-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-methoxy-4-[[1-methyl-5-[2-(morpholine-4-carbonylamino)ethyl]indol-3-yl]methyl]benzoate
PubChem CID19995010
Molecular FormulaC26H31N3O5
Molecular Weight465.55 g/mol
Exact Mass465.23
IUPAC Namemethyl 3-methoxy-4-[[1-methyl-5-[2-(morpholine-4-carbonylamino)ethyl]indol-3-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cc2cn(C)c3ccc(CCNC(=O)N4CCOCC4)cc23)c(OC)c1
InChIInChI=1S/C26H31N3O5/c1-28-17-21(15-19-5-6-20(25(30)33-3)16-24(19)32-2)22-14-18(4-7-23(22)28)8-9-27-26(31)29-10-12-34-13-11-29/h4-7,14,16-17H,8-13,15H2,1-3H3,(H,27,31)
InChIKeySXBWSSHLPIHFHT-UHFFFAOYSA-N
XLogP3.15
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methoxy-4-[[1-methyl-5-[2-(morpholine-4-carbonylamino)ethyl]indol-3-yl]methyl]benzoate?
The IUPAC name of methyl 3-methoxy-4-[[1-methyl-5-[2-(morpholine-4-carbonylamino)ethyl]indol-3-yl]methyl]benzoate (CID 19995010) is methyl 3-methoxy-4-[[1-methyl-5-[2-(morpholine-4-carbonylamino)ethyl]indol-3-yl]methyl]benzoate.
What is the SMILES notation for methyl 3-methoxy-4-[[1-methyl-5-[2-(morpholine-4-carbonylamino)ethyl]indol-3-yl]methyl]benzoate?
The canonical SMILES for methyl 3-methoxy-4-[[1-methyl-5-[2-(morpholine-4-carbonylamino)ethyl]indol-3-yl]methyl]benzoate is COC(=O)c1ccc(Cc2cn(C)c3ccc(CCNC(=O)N4CCOCC4)cc23)c(OC)c1.
What is the InChIKey of methyl 3-methoxy-4-[[1-methyl-5-[2-(morpholine-4-carbonylamino)ethyl]indol-3-yl]methyl]benzoate?
The InChIKey is SXBWSSHLPIHFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O5/c1-28-17-21(15-19-5-6-20(25(30)33-3)16-24(19)32-2)22-14-18(4-7-23(22)28)8-9-27-26(31)29-10-12-34-13-11-29/h4-7,14,16-17H,8-13,15H2,1-3H3,(H,27,31).
What are the key properties of methyl 3-methoxy-4-[[1-methyl-5-[2-(morpholine-4-carbonylamino)ethyl]indol-3-yl]methyl]benzoate?
methyl 3-methoxy-4-[[1-methyl-5-[2-(morpholine-4-carbonylamino)ethyl]indol-3-yl]methyl]benzoate has a molecular weight of 465.55 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methoxy-4-[[1-methyl-5-[2-(morpholine-4-carbonylamino)ethyl]indol-3-yl]methyl]benzoate is sourced from PubChem (CID 19995010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).