2-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid

C24H28N2O4 — CID 17213426

IUPAC2-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
SMILESC=CCc1cc(CNC(Cc2c[nH]c3ccccc23)C(=O)O)cc(OC)c1OCC
InChIInChI=1S/C24H28N2O4/c1-4-8-17-11-16(12-22(29-3)23(17)30-5-2)14-25-21(24(27)28)13-18-15-26-20-10-7-6-9-19(18)20/h4,6-7,9-12,15,21,25-26H,1,5,8,13-14H2,2-3H3,(H,27,28)
InChIKeyAKQGRCRKHRYVRH-UHFFFAOYSA-N
MW408.50 g/mol
LogP4.09
Rot. Bonds11

About 2-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid

2-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 17213426) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is 2-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID17213426
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC Name2-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
SMILESC=CCc1cc(CNC(Cc2c[nH]c3ccccc23)C(=O)O)cc(OC)c1OCC
InChIInChI=1S/C24H28N2O4/c1-4-8-17-11-16(12-22(29-3)23(17)30-5-2)14-25-21(24(27)28)13-18-15-26-20-10-7-6-9-19(18)20/h4,6-7,9-12,15,21,25-26H,1,5,8,13-14H2,2-3H3,(H,27,28)
InChIKeyAKQGRCRKHRYVRH-UHFFFAOYSA-N
XLogP4.09
TPSA83.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-(1H-indol-3-yl)-2-[(3,4,5-trimethoxyphenyl)methylamino]propanoic acid
CID 51997757
(2R)-2-[(2-ethoxy-3-methoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51997727
2-[(5-bromo-2-ethoxy-3-methoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid;hydrochloride
CID 17158740
(2S)-2-[(3-bromo-4,5-diethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51987712
(2R)-2-[(3-bromo-4,5-dimethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51987730
(2S)-2-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51987628
methyl (2S)-3-(1H-indol-3-yl)-2-[(3,4,5-trimethoxyphenyl)methylamino]propanoate
CID 10620877
(2S)-2-[(3-chloro-4-methoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 29223982
(2S)-2-[(5-bromo-3-methoxy-2-propoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 29228172
(2S)-2-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 124546784
(2S)-2-(benzylamino)-3-(1H-indol-3-yl)propanoic acid
CID 11483261
(2R)-2-[[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51991246

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid (CID 17213426) is 2-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid is C=CCc1cc(CNC(Cc2c[nH]c3ccccc23)C(=O)O)cc(OC)c1OCC.
What is the InChIKey of 2-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is AKQGRCRKHRYVRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O4/c1-4-8-17-11-16(12-22(29-3)23(17)30-5-2)14-25-21(24(27)28)13-18-15-26-20-10-7-6-9-19(18)20/h4,6-7,9-12,15,21,25-26H,1,5,8,13-14H2,2-3H3,(H,27,28).
What are the key properties of 2-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid?
2-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 408.50 g/mol, XLogP of 4.09, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 17213426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).