methyl (2S)-2-[[5-(2-morpholin-4-ylethoxy)-1H-indole-2-carbonyl]amino]-3-phenylpropanoate

C25H29N3O5 — CID 20604417

IUPACmethyl (2S)-2-[[5-(2-morpholin-4-ylethoxy)-1H-indole-2-carbonyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc2cc(OCCN3CCOCC3)ccc2[nH]1
InChIInChI=1S/C25H29N3O5/c1-31-25(30)23(15-18-5-3-2-4-6-18)27-24(29)22-17-19-16-20(7-8-21(19)26-22)33-14-11-28-9-12-32-13-10-28/h2-8,16-17,23,26H,9-15H2,1H3,(H,27,29)/t23-/m0/s1
InChIKeyJJKLYEHQZCIMHY-QHCPKHFHSA-N
MW451.52 g/mol
LogP2.39
Rot. Bonds9

About methyl (2S)-2-[[5-(2-morpholin-4-ylethoxy)-1H-indole-2-carbonyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[5-(2-morpholin-4-ylethoxy)-1H-indole-2-carbonyl]amino]-3-phenylpropanoate (PubChem CID 20604417) has the molecular formula C25H29N3O5 and a molecular weight of 451.52 g/mol. Its IUPAC name is methyl (2S)-2-[[5-(2-morpholin-4-ylethoxy)-1H-indole-2-carbonyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[5-(2-morpholin-4-ylethoxy)-1H-indole-2-carbonyl]amino]-3-phenylpropanoate
PubChem CID20604417
Molecular FormulaC25H29N3O5
Molecular Weight451.52 g/mol
Exact Mass451.21
IUPAC Namemethyl (2S)-2-[[5-(2-morpholin-4-ylethoxy)-1H-indole-2-carbonyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc2cc(OCCN3CCOCC3)ccc2[nH]1
InChIInChI=1S/C25H29N3O5/c1-31-25(30)23(15-18-5-3-2-4-6-18)27-24(29)22-17-19-16-20(7-8-21(19)26-22)33-14-11-28-9-12-32-13-10-28/h2-8,16-17,23,26H,9-15H2,1H3,(H,27,29)/t23-/m0/s1
InChIKeyJJKLYEHQZCIMHY-QHCPKHFHSA-N
XLogP2.39
TPSA92.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-2-[[5-(2-morpholin-4-ylethoxy)-1H-indole-2-carbonyl]amino]-3-phenylpropanoate with MolForge

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Related Compounds

ethyl 5-(2-morpholin-4-ylethoxy)-1H-indole-2-carboxylate
CID 11623861
methyl (2S)-2-amino-3-phenylpropanoate;methyl (2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-phenylpropanoate;hydrochloride
CID 67759859
methyl (2S)-2-[[2,5-dimethyl-1-(2-morpholin-4-ylethyl)pyrrole-3-carbonyl]amino]-3-phenylpropanoate
CID 10223487
5-fluoro-N-[(2S)-3-(4-fluorophenyl)-1-morpholin-4-yl-1-oxopropan-2-yl]-1H-indole-2-carboxamide
CID 57312076
methyl (2R)-2-[[(2S)-2-(1H-indole-2-carbonylamino)-4-sulfanylbutanoyl]amino]-3-phenylpropanoate
CID 87055155
methyl 2-(morpholine-4-carbonylamino)-3-phenylpropanoate
CID 3297862
methyl 2-[[4-(1H-indole-2-carbonyl)piperazine-1-carbonyl]amino]-3-phenylpropanoate
CID 71710533
N-[1-[6-chloro-1-[4-(2-morpholin-4-ylethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-oxo-3-phenylpropan-2-yl]acetamide
CID 77457774
N-(2-methyl-1H-indol-5-yl)-5-(2-pyrrolidin-1-ylethoxy)-1H-indole-2-carboxamide;2-methyl-5-(2-pyrrolidin-1-ylethoxy)-1H-indole
CID 159741679
methyl 2-[2-methyl-4-(2-morpholin-4-ylethoxy)phenyl]propanoate
CID 143419572
methyl 3-phenyl-2-[(6-phenylmethoxynaphthalene-2-carbonyl)amino]propanoate;3-phenyl-2-[(6-phenylmethoxynaphthalene-2-carbonyl)amino]propanoic acid
CID 160873206
methyl (2R)-4-methyl-2-[[5-(3-methylphenoxy)-1H-indole-2-carbonyl]amino]pentanoate
CID 7325225

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[5-(2-morpholin-4-ylethoxy)-1H-indole-2-carbonyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[5-(2-morpholin-4-ylethoxy)-1H-indole-2-carbonyl]amino]-3-phenylpropanoate (CID 20604417) is methyl (2S)-2-[[5-(2-morpholin-4-ylethoxy)-1H-indole-2-carbonyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[5-(2-morpholin-4-ylethoxy)-1H-indole-2-carbonyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[5-(2-morpholin-4-ylethoxy)-1H-indole-2-carbonyl]amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc2cc(OCCN3CCOCC3)ccc2[nH]1.
What is the InChIKey of methyl (2S)-2-[[5-(2-morpholin-4-ylethoxy)-1H-indole-2-carbonyl]amino]-3-phenylpropanoate?
The InChIKey is JJKLYEHQZCIMHY-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H29N3O5/c1-31-25(30)23(15-18-5-3-2-4-6-18)27-24(29)22-17-19-16-20(7-8-21(19)26-22)33-14-11-28-9-12-32-13-10-28/h2-8,16-17,23,26H,9-15H2,1H3,(H,27,29)/t23-/m0/s1.
What are the key properties of methyl (2S)-2-[[5-(2-morpholin-4-ylethoxy)-1H-indole-2-carbonyl]amino]-3-phenylpropanoate?
methyl (2S)-2-[[5-(2-morpholin-4-ylethoxy)-1H-indole-2-carbonyl]amino]-3-phenylpropanoate has a molecular weight of 451.52 g/mol, XLogP of 2.39, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[5-(2-morpholin-4-ylethoxy)-1H-indole-2-carbonyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 20604417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).