(2R)-2-[(2-ethoxy-3-methoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid

C21H24N2O4 — CID 51997727

IUPAC(2R)-2-[(2-ethoxy-3-methoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
SMILESCCOc1c(CN[C@H](Cc2c[nH]c3ccccc23)C(=O)O)cccc1OC
InChIInChI=1S/C21H24N2O4/c1-3-27-20-14(7-6-10-19(20)26-2)12-23-18(21(24)25)11-15-13-22-17-9-5-4-8-16(15)17/h4-10,13,18,22-23H,3,11-12H2,1-2H3,(H,24,25)/t18-/m1/s1
InChIKeyGDEJBMOHKMFPKD-GOSISDBHSA-N
MW368.43 g/mol
LogP3.36
Rot. Bonds9

About (2R)-2-[(2-ethoxy-3-methoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid

(2R)-2-[(2-ethoxy-3-methoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 51997727) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is (2R)-2-[(2-ethoxy-3-methoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2-ethoxy-3-methoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID51997727
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name(2R)-2-[(2-ethoxy-3-methoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
SMILESCCOc1c(CN[C@H](Cc2c[nH]c3ccccc23)C(=O)O)cccc1OC
InChIInChI=1S/C21H24N2O4/c1-3-27-20-14(7-6-10-19(20)26-2)12-23-18(21(24)25)11-15-13-22-17-9-5-4-8-16(15)17/h4-10,13,18,22-23H,3,11-12H2,1-2H3,(H,24,25)/t18-/m1/s1
InChIKeyGDEJBMOHKMFPKD-GOSISDBHSA-N
XLogP3.36
TPSA83.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(3-ethoxy-2-phenylmethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51987884
(2R)-2-[(3-ethoxy-2-phenylmethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51987886
2-[(5-bromo-2-ethoxy-3-methoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid;hydrochloride
CID 17158740
(2R)-2-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51987966
2-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 17213426
(2R)-2-[(3,5-dichloro-2-ethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51987802
(2S)-2-[(5-bromo-3-methoxy-2-propoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 29228172
(2S)-3-(1H-indol-3-yl)-2-[(3,4,5-trimethoxyphenyl)methylamino]propanoic acid
CID 51997757
(2S)-2-[(3-bromo-4,5-diethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51987712
(2R)-3-(1H-indol-3-yl)-2-[[2-[(3-methylphenyl)methoxy]phenyl]methylamino]propanoic acid
CID 51990543
(2S)-2-(benzylamino)-3-(1H-indol-3-yl)propanoic acid
CID 11483261
2-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 66530160

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-ethoxy-3-methoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2R)-2-[(2-ethoxy-3-methoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid (CID 51997727) is (2R)-2-[(2-ethoxy-3-methoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2R)-2-[(2-ethoxy-3-methoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2R)-2-[(2-ethoxy-3-methoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid is CCOc1c(CN[C@H](Cc2c[nH]c3ccccc23)C(=O)O)cccc1OC.
What is the InChIKey of (2R)-2-[(2-ethoxy-3-methoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is GDEJBMOHKMFPKD-GOSISDBHSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-3-27-20-14(7-6-10-19(20)26-2)12-23-18(21(24)25)11-15-13-22-17-9-5-4-8-16(15)17/h4-10,13,18,22-23H,3,11-12H2,1-2H3,(H,24,25)/t18-/m1/s1.
What are the key properties of (2R)-2-[(2-ethoxy-3-methoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid?
(2R)-2-[(2-ethoxy-3-methoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 368.43 g/mol, XLogP of 3.36, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-ethoxy-3-methoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 51997727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).