methyl (2S)-2-(1,5-dioxa-8-azaspiro[5.5]undecane-9-carbonylamino)-3-(1H-indol-3-yl)propanoate

C21H27N3O5 — CID 68798034

IUPACmethyl (2S)-2-(1,5-dioxa-8-azaspiro[5.5]undecane-9-carbonylamino)-3-(1H-indol-3-yl)propanoate
SMILESCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C1CCC2(CN1)OCCCO2
InChIInChI=1S/C21H27N3O5/c1-27-20(26)18(11-14-12-22-16-6-3-2-5-15(14)16)24-19(25)17-7-8-21(13-23-17)28-9-4-10-29-21/h2-3,5-6,12,17-18,22-23H,4,7-11,13H2,1H3,(H,24,25)/t17?,18-/m0/s1
InChIKeySKJBYPKDXZCSNM-ZVAWYAOSSA-N
MW401.46 g/mol
LogP1.25
Rot. Bonds5

About methyl (2S)-2-(1,5-dioxa-8-azaspiro[5.5]undecane-9-carbonylamino)-3-(1H-indol-3-yl)propanoate

methyl (2S)-2-(1,5-dioxa-8-azaspiro[5.5]undecane-9-carbonylamino)-3-(1H-indol-3-yl)propanoate (PubChem CID 68798034) has the molecular formula C21H27N3O5 and a molecular weight of 401.46 g/mol. Its IUPAC name is methyl (2S)-2-(1,5-dioxa-8-azaspiro[5.5]undecane-9-carbonylamino)-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(1,5-dioxa-8-azaspiro[5.5]undecane-9-carbonylamino)-3-(1H-indol-3-yl)propanoate
PubChem CID68798034
Molecular FormulaC21H27N3O5
Molecular Weight401.46 g/mol
Exact Mass401.20
IUPAC Namemethyl (2S)-2-(1,5-dioxa-8-azaspiro[5.5]undecane-9-carbonylamino)-3-(1H-indol-3-yl)propanoate
SMILESCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C1CCC2(CN1)OCCCO2
InChIInChI=1S/C21H27N3O5/c1-27-20(26)18(11-14-12-22-16-6-3-2-5-15(14)16)24-19(25)17-7-8-21(13-23-17)28-9-4-10-29-21/h2-3,5-6,12,17-18,22-23H,4,7-11,13H2,1H3,(H,24,25)/t17?,18-/m0/s1
InChIKeySKJBYPKDXZCSNM-ZVAWYAOSSA-N
XLogP1.25
TPSA101.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2R)-2-[[2-(cyclohexanecarbonylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 18105767
methyl (2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoate
CID 7018187
methyl 2-[[2-(4-cyclohexyloxypiperidin-1-yl)acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 86873968
methyl (2S)-2-[[(2S)-4-[(2S)-2-aminopropanoyl]piperazine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate
CID 7049235
methyl (2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoate
CID 10988127
methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate
CID 644217
methyl (2S)-2-[(2-deuterioacetyl)amino]-3-(1H-indol-3-yl)propanoate
CID 163359044
methyl 3-(1H-indol-3-yl)-2-[[3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]propanoate
CID 166966040
methyl 3-(1H-indol-3-yl)-2-[(2-sulfido-1,3,2-dithiaphospholan-2-ium-2-yl)amino]propanoate
CID 102009011
benzyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoate
CID 90665281
tert-butyl (2S)-2-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 101439832
methyl (2S)-2-[[(2S)-2,3-dimethylbutanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 118314929

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(1,5-dioxa-8-azaspiro[5.5]undecane-9-carbonylamino)-3-(1H-indol-3-yl)propanoate?
The IUPAC name of methyl (2S)-2-(1,5-dioxa-8-azaspiro[5.5]undecane-9-carbonylamino)-3-(1H-indol-3-yl)propanoate (CID 68798034) is methyl (2S)-2-(1,5-dioxa-8-azaspiro[5.5]undecane-9-carbonylamino)-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for methyl (2S)-2-(1,5-dioxa-8-azaspiro[5.5]undecane-9-carbonylamino)-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for methyl (2S)-2-(1,5-dioxa-8-azaspiro[5.5]undecane-9-carbonylamino)-3-(1H-indol-3-yl)propanoate is COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C1CCC2(CN1)OCCCO2.
What is the InChIKey of methyl (2S)-2-(1,5-dioxa-8-azaspiro[5.5]undecane-9-carbonylamino)-3-(1H-indol-3-yl)propanoate?
The InChIKey is SKJBYPKDXZCSNM-ZVAWYAOSSA-N. The full InChI is InChI=1S/C21H27N3O5/c1-27-20(26)18(11-14-12-22-16-6-3-2-5-15(14)16)24-19(25)17-7-8-21(13-23-17)28-9-4-10-29-21/h2-3,5-6,12,17-18,22-23H,4,7-11,13H2,1H3,(H,24,25)/t17?,18-/m0/s1.
What are the key properties of methyl (2S)-2-(1,5-dioxa-8-azaspiro[5.5]undecane-9-carbonylamino)-3-(1H-indol-3-yl)propanoate?
methyl (2S)-2-(1,5-dioxa-8-azaspiro[5.5]undecane-9-carbonylamino)-3-(1H-indol-3-yl)propanoate has a molecular weight of 401.46 g/mol, XLogP of 1.25, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(1,5-dioxa-8-azaspiro[5.5]undecane-9-carbonylamino)-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 68798034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).