methyl 3-[3-[(2-methylpropylamino)methyl]indol-1-yl]propanoate

C17H24N2O2 — CID 66403285

IUPACmethyl 3-[3-[(2-methylpropylamino)methyl]indol-1-yl]propanoate
SMILESCOC(=O)CCn1cc(CNCC(C)C)c2ccccc21
InChIInChI=1S/C17H24N2O2/c1-13(2)10-18-11-14-12-19(9-8-17(20)21-3)16-7-5-4-6-15(14)16/h4-7,12-13,18H,8-11H2,1-3H3
InChIKeyWRWQLLCQTFIRSC-UHFFFAOYSA-N
MW288.39 g/mol
LogP2.95
Rot. Bonds7

About methyl 3-[3-[(2-methylpropylamino)methyl]indol-1-yl]propanoate

methyl 3-[3-[(2-methylpropylamino)methyl]indol-1-yl]propanoate (PubChem CID 66403285) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is methyl 3-[3-[(2-methylpropylamino)methyl]indol-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-[(2-methylpropylamino)methyl]indol-1-yl]propanoate
PubChem CID66403285
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Namemethyl 3-[3-[(2-methylpropylamino)methyl]indol-1-yl]propanoate
SMILESCOC(=O)CCn1cc(CNCC(C)C)c2ccccc21
InChIInChI=1S/C17H24N2O2/c1-13(2)10-18-11-14-12-19(9-8-17(20)21-3)16-7-5-4-6-15(14)16/h4-7,12-13,18H,8-11H2,1-3H3
InChIKeyWRWQLLCQTFIRSC-UHFFFAOYSA-N
XLogP2.95
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-3-[3-[(2-methylpropylamino)methyl]indol-1-yl]propanamide
CID 66400947
3-[3-[[(2-hydroxy-3-phenylpropyl)amino]methyl]indol-1-yl]propanamide
CID 46989574
N-methyl-3-[3-[(propan-2-ylamino)methyl]indol-1-yl]propanamide
CID 66401524
4-[3-(methylaminomethyl)indol-1-yl]butan-2-ol
CID 113399056
N-[[1-(3-methylbut-3-enyl)indol-3-yl]methyl]propan-2-amine
CID 114477034
methyl 2-[3-(2-aminopropyl)indol-1-yl]acetate
CID 170891361
2-[3-(ethylaminomethyl)indol-1-yl]ethanol
CID 66409741
3-[3-(methylaminomethyl)indol-1-yl]propanamide
CID 66407765
ethyl 3-[(1-ethylindol-3-yl)methylamino]propanoate
CID 65067184
5-[3-[(2-methoxyethylamino)methyl]indol-1-yl]pentan-1-ol
CID 66401335
2-[3-(ethylaminomethyl)indol-1-yl]-N,N-dimethylethanamine
CID 66409955
methyl 3-[3-[4-(1-methylindol-3-yl)-2,5-dioxofuran-3-yl]indol-1-yl]propanoate
CID 18780303

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[(2-methylpropylamino)methyl]indol-1-yl]propanoate?
The IUPAC name of methyl 3-[3-[(2-methylpropylamino)methyl]indol-1-yl]propanoate (CID 66403285) is methyl 3-[3-[(2-methylpropylamino)methyl]indol-1-yl]propanoate.
What is the SMILES notation for methyl 3-[3-[(2-methylpropylamino)methyl]indol-1-yl]propanoate?
The canonical SMILES for methyl 3-[3-[(2-methylpropylamino)methyl]indol-1-yl]propanoate is COC(=O)CCn1cc(CNCC(C)C)c2ccccc21.
What is the InChIKey of methyl 3-[3-[(2-methylpropylamino)methyl]indol-1-yl]propanoate?
The InChIKey is WRWQLLCQTFIRSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-13(2)10-18-11-14-12-19(9-8-17(20)21-3)16-7-5-4-6-15(14)16/h4-7,12-13,18H,8-11H2,1-3H3.
What are the key properties of methyl 3-[3-[(2-methylpropylamino)methyl]indol-1-yl]propanoate?
methyl 3-[3-[(2-methylpropylamino)methyl]indol-1-yl]propanoate has a molecular weight of 288.39 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[(2-methylpropylamino)methyl]indol-1-yl]propanoate is sourced from PubChem (CID 66403285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).