3-[1-(5-methoxy-1H-indol-3-yl)propan-2-yl-methylamino]propanoic acid

C16H22N2O3 — CID 84751647

IUPAC3-[1-(5-methoxy-1H-indol-3-yl)propan-2-yl-methylamino]propanoic acid
SMILESCOc1ccc2[nH]cc(CC(C)N(C)CCC(=O)O)c2c1
InChIInChI=1S/C16H22N2O3/c1-11(18(2)7-6-16(19)20)8-12-10-17-15-5-4-13(21-3)9-14(12)15/h4-5,9-11,17H,6-8H2,1-3H3,(H,19,20)
InChIKeyBBCVPXLUNOOLTE-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.51
Rot. Bonds7

About 3-[1-(5-methoxy-1H-indol-3-yl)propan-2-yl-methylamino]propanoic acid

3-[1-(5-methoxy-1H-indol-3-yl)propan-2-yl-methylamino]propanoic acid (PubChem CID 84751647) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 3-[1-(5-methoxy-1H-indol-3-yl)propan-2-yl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[1-(5-methoxy-1H-indol-3-yl)propan-2-yl-methylamino]propanoic acid
PubChem CID84751647
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name3-[1-(5-methoxy-1H-indol-3-yl)propan-2-yl-methylamino]propanoic acid
SMILESCOc1ccc2[nH]cc(CC(C)N(C)CCC(=O)O)c2c1
InChIInChI=1S/C16H22N2O3/c1-11(18(2)7-6-16(19)20)8-12-10-17-15-5-4-13(21-3)9-14(12)15/h4-5,9-11,17H,6-8H2,1-3H3,(H,19,20)
InChIKeyBBCVPXLUNOOLTE-UHFFFAOYSA-N
XLogP2.51
TPSA65.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-(2,5-dimethoxyphenyl)propan-2-yl-methylamino]propanoic acid
CID 84751636
(2S)-2-amino-3-(5-methoxy-1H-indol-3-yl)propanoic acid
CID 175665456
2-(5-methoxy-1H-indol-3-yl)-N-propan-2-ylacetamide
CID 110847876
tert-butyl N-[(2S)-1-(5-methoxy-1H-indol-3-yl)propan-2-yl]carbamate
CID 139446493
4-[[3-[2-[methyl(propan-2-yl)amino]ethyl]-1H-indol-5-yl]oxy]-4-oxobutanoic acid
CID 169222132
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-N-methylacetamide
CID 22367215
4-(5-methoxy-1H-indol-3-yl)pentanoic acid
CID 115420787
methyl (2R)-2-(methoxycarbonylamino)-3-(5-methoxy-1H-indol-3-yl)propanoate
CID 59079811
N,N-diethyl-2-(5-methoxy-1H-indol-3-yl)acetamide
CID 113209629
N-(2-hydroxypropyl)-2-(5-methoxy-1H-indol-3-yl)acetamide
CID 78872247
2-[[3-[(2S)-3-methoxy-2-methyl-3-oxopropyl]-1H-indol-5-yl]oxy]acetic acid
CID 59909911
(2S)-2-acetamido-N-ethyl-3-(5-methoxy-1H-indol-3-yl)propanamide
CID 102169963

Frequently Asked Questions

What is the IUPAC name of 3-[1-(5-methoxy-1H-indol-3-yl)propan-2-yl-methylamino]propanoic acid?
The IUPAC name of 3-[1-(5-methoxy-1H-indol-3-yl)propan-2-yl-methylamino]propanoic acid (CID 84751647) is 3-[1-(5-methoxy-1H-indol-3-yl)propan-2-yl-methylamino]propanoic acid.
What is the SMILES notation for 3-[1-(5-methoxy-1H-indol-3-yl)propan-2-yl-methylamino]propanoic acid?
The canonical SMILES for 3-[1-(5-methoxy-1H-indol-3-yl)propan-2-yl-methylamino]propanoic acid is COc1ccc2[nH]cc(CC(C)N(C)CCC(=O)O)c2c1.
What is the InChIKey of 3-[1-(5-methoxy-1H-indol-3-yl)propan-2-yl-methylamino]propanoic acid?
The InChIKey is BBCVPXLUNOOLTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-11(18(2)7-6-16(19)20)8-12-10-17-15-5-4-13(21-3)9-14(12)15/h4-5,9-11,17H,6-8H2,1-3H3,(H,19,20).
What are the key properties of 3-[1-(5-methoxy-1H-indol-3-yl)propan-2-yl-methylamino]propanoic acid?
3-[1-(5-methoxy-1H-indol-3-yl)propan-2-yl-methylamino]propanoic acid has a molecular weight of 290.36 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(5-methoxy-1H-indol-3-yl)propan-2-yl-methylamino]propanoic acid is sourced from PubChem (CID 84751647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).