methyl 2-[[2-(4-cyclohexyloxypiperidin-1-yl)acetyl]amino]-3-(1H-indol-3-yl)propanoate

C25H35N3O4 — CID 86873968

IUPACmethyl 2-[[2-(4-cyclohexyloxypiperidin-1-yl)acetyl]amino]-3-(1H-indol-3-yl)propanoate
SMILESCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CN1CCC(OC2CCCCC2)CC1
InChIInChI=1S/C25H35N3O4/c1-31-25(30)23(15-18-16-26-22-10-6-5-9-21(18)22)27-24(29)17-28-13-11-20(12-14-28)32-19-7-3-2-4-8-19/h5-6,9-10,16,19-20,23,26H,2-4,7-8,11-15,17H2,1H3,(H,27,29)
InChIKeyDDYKMFXXNKHXMV-UHFFFAOYSA-N
MW441.57 g/mol
LogP3.18
Rot. Bonds8

About methyl 2-[[2-(4-cyclohexyloxypiperidin-1-yl)acetyl]amino]-3-(1H-indol-3-yl)propanoate

methyl 2-[[2-(4-cyclohexyloxypiperidin-1-yl)acetyl]amino]-3-(1H-indol-3-yl)propanoate (PubChem CID 86873968) has the molecular formula C25H35N3O4 and a molecular weight of 441.57 g/mol. Its IUPAC name is methyl 2-[[2-(4-cyclohexyloxypiperidin-1-yl)acetyl]amino]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-[[2-(4-cyclohexyloxypiperidin-1-yl)acetyl]amino]-3-(1H-indol-3-yl)propanoate
PubChem CID86873968
Molecular FormulaC25H35N3O4
Molecular Weight441.57 g/mol
Exact Mass441.26
IUPAC Namemethyl 2-[[2-(4-cyclohexyloxypiperidin-1-yl)acetyl]amino]-3-(1H-indol-3-yl)propanoate
SMILESCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CN1CCC(OC2CCCCC2)CC1
InChIInChI=1S/C25H35N3O4/c1-31-25(30)23(15-18-16-26-22-10-6-5-9-21(18)22)27-24(29)17-28-13-11-20(12-14-28)32-19-7-3-2-4-8-19/h5-6,9-10,16,19-20,23,26H,2-4,7-8,11-15,17H2,1H3,(H,27,29)
InChIKeyDDYKMFXXNKHXMV-UHFFFAOYSA-N
XLogP3.18
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.57
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2R)-2-[[2-(cyclohexanecarbonylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 18105767
methyl (2R)-2-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 6597897
methyl 2-[(2-tert-butylsulfanylacetyl)amino]-3-(1H-indol-3-yl)propanoate
CID 78779848
[2-[[(2R)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 8914802
methyl (2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoate
CID 7018187
tert-butyl (2S)-2-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 101439832
methyl 3-(1H-indol-3-yl)-2-[[2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]propanoate
CID 46483614
methyl 3-(1H-indol-3-yl)-2-[(2-phenylsulfanylacetyl)amino]propanoate
CID 78512807
methyl (2R)-3-(1H-indol-3-yl)-2-[(2-phenylsulfanylacetyl)amino]propanoate
CID 7613380
methyl (2R)-2-[[(2R)-1-(cyclohexanecarbonyl)-4-(piperidine-4-carbonyl)piperazine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate
CID 45361718
2-[[2-(4-cyclohexylpiperazin-1-yl)acetyl]amino]-N-[(2-ethoxyphenyl)methyl]-3-(1H-indol-3-yl)-N-methylpropanamide
CID 19074790
methyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 40819780

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(4-cyclohexyloxypiperidin-1-yl)acetyl]amino]-3-(1H-indol-3-yl)propanoate?
The IUPAC name of methyl 2-[[2-(4-cyclohexyloxypiperidin-1-yl)acetyl]amino]-3-(1H-indol-3-yl)propanoate (CID 86873968) is methyl 2-[[2-(4-cyclohexyloxypiperidin-1-yl)acetyl]amino]-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for methyl 2-[[2-(4-cyclohexyloxypiperidin-1-yl)acetyl]amino]-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for methyl 2-[[2-(4-cyclohexyloxypiperidin-1-yl)acetyl]amino]-3-(1H-indol-3-yl)propanoate is COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CN1CCC(OC2CCCCC2)CC1.
What is the InChIKey of methyl 2-[[2-(4-cyclohexyloxypiperidin-1-yl)acetyl]amino]-3-(1H-indol-3-yl)propanoate?
The InChIKey is DDYKMFXXNKHXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O4/c1-31-25(30)23(15-18-16-26-22-10-6-5-9-21(18)22)27-24(29)17-28-13-11-20(12-14-28)32-19-7-3-2-4-8-19/h5-6,9-10,16,19-20,23,26H,2-4,7-8,11-15,17H2,1H3,(H,27,29).
What are the key properties of methyl 2-[[2-(4-cyclohexyloxypiperidin-1-yl)acetyl]amino]-3-(1H-indol-3-yl)propanoate?
methyl 2-[[2-(4-cyclohexyloxypiperidin-1-yl)acetyl]amino]-3-(1H-indol-3-yl)propanoate has a molecular weight of 441.57 g/mol, XLogP of 3.18, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(4-cyclohexyloxypiperidin-1-yl)acetyl]amino]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 86873968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).