methyl 4-[7-[(propan-2-ylamino)methyl]indol-1-yl]butanoate

C17H24N2O2 — CID 102914556

IUPACmethyl 4-[7-[(propan-2-ylamino)methyl]indol-1-yl]butanoate
SMILESCOC(=O)CCCn1ccc2cccc(CNC(C)C)c21
InChIInChI=1S/C17H24N2O2/c1-13(2)18-12-15-7-4-6-14-9-11-19(17(14)15)10-5-8-16(20)21-3/h4,6-7,9,11,13,18H,5,8,10,12H2,1-3H3
InChIKeyPIBKNBBOBJVFBM-UHFFFAOYSA-N
MW288.39 g/mol
LogP3.09
Rot. Bonds7

About methyl 4-[7-[(propan-2-ylamino)methyl]indol-1-yl]butanoate

methyl 4-[7-[(propan-2-ylamino)methyl]indol-1-yl]butanoate (PubChem CID 102914556) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is methyl 4-[7-[(propan-2-ylamino)methyl]indol-1-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[7-[(propan-2-ylamino)methyl]indol-1-yl]butanoate
PubChem CID102914556
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Namemethyl 4-[7-[(propan-2-ylamino)methyl]indol-1-yl]butanoate
SMILESCOC(=O)CCCn1ccc2cccc(CNC(C)C)c21
InChIInChI=1S/C17H24N2O2/c1-13(2)18-12-15-7-4-6-14-9-11-19(17(14)15)10-5-8-16(20)21-3/h4,6-7,9,11,13,18H,5,8,10,12H2,1-3H3
InChIKeyPIBKNBBOBJVFBM-UHFFFAOYSA-N
XLogP3.09
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 ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-methoxy-4-oxobutyl)indole-7-carboxylic acid
CID 102911584
N-[[1-(2-ethylsulfonylethyl)indol-7-yl]methyl]propan-2-amine
CID 102914430
methyl 4-[2-[(propan-2-ylamino)methyl]pyrrol-1-yl]butanoate
CID 66403352
4-(7-ethylindol-1-yl)-N-propan-2-ylbutan-1-amine
CID 62563359
N-[[1-[2-(trifluoromethoxy)ethyl]indol-7-yl]methyl]propan-2-amine
CID 102914619
2,2-dimethyl-4-[7-[(propan-2-ylamino)methyl]indol-1-yl]butanenitrile
CID 102914573
5-[7-(methylaminomethyl)indol-1-yl]pentan-1-ol
CID 102913749
N-[[1-[(1-methylimidazol-2-yl)methyl]indol-7-yl]methyl]propan-2-amine
CID 102914690
methyl 2-[7-(hydroxymethyl)indol-1-yl]acetate
CID 102912191
5-[7-(ethylaminomethyl)indol-1-yl]pentan-1-ol
CID 102914086
methyl 4-[2-bromo-6-[(propan-2-ylamino)methyl]phenoxy]butanoate
CID 61390517
methyl 2-[7-[(2-methoxyethylamino)methyl]indol-1-yl]acetate
CID 102915321

Frequently Asked Questions

What is the IUPAC name of methyl 4-[7-[(propan-2-ylamino)methyl]indol-1-yl]butanoate?
The IUPAC name of methyl 4-[7-[(propan-2-ylamino)methyl]indol-1-yl]butanoate (CID 102914556) is methyl 4-[7-[(propan-2-ylamino)methyl]indol-1-yl]butanoate.
What is the SMILES notation for methyl 4-[7-[(propan-2-ylamino)methyl]indol-1-yl]butanoate?
The canonical SMILES for methyl 4-[7-[(propan-2-ylamino)methyl]indol-1-yl]butanoate is COC(=O)CCCn1ccc2cccc(CNC(C)C)c21.
What is the InChIKey of methyl 4-[7-[(propan-2-ylamino)methyl]indol-1-yl]butanoate?
The InChIKey is PIBKNBBOBJVFBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-13(2)18-12-15-7-4-6-14-9-11-19(17(14)15)10-5-8-16(20)21-3/h4,6-7,9,11,13,18H,5,8,10,12H2,1-3H3.
What are the key properties of methyl 4-[7-[(propan-2-ylamino)methyl]indol-1-yl]butanoate?
methyl 4-[7-[(propan-2-ylamino)methyl]indol-1-yl]butanoate has a molecular weight of 288.39 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[7-[(propan-2-ylamino)methyl]indol-1-yl]butanoate is sourced from PubChem (CID 102914556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).