2-[(5-bromo-2-ethoxy-3-methoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid;hydrochloride

C21H24BrClN2O4 — CID 17158740

IUPAC2-[(5-bromo-2-ethoxy-3-methoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid;hydrochloride
SMILESCCOc1c(CNC(Cc2c[nH]c3ccccc23)C(=O)O)cc(Br)cc1OC.Cl
InChIInChI=1S/C21H23BrN2O4.ClH/c1-3-28-20-14(8-15(22)10-19(20)27-2)12-24-18(21(25)26)9-13-11-23-17-7-5-4-6-16(13)17;/h4-8,10-11,18,23-24H,3,9,12H2,1-2H3,(H,25,26);1H
InChIKeyGTSJMODNXUVQTN-UHFFFAOYSA-N
MW483.79 g/mol
LogP4.55
Rot. Bonds9

About 2-[(5-bromo-2-ethoxy-3-methoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid;hydrochloride

2-[(5-bromo-2-ethoxy-3-methoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid;hydrochloride (PubChem CID 17158740) has the molecular formula C21H24BrClN2O4 and a molecular weight of 483.79 g/mol. Its IUPAC name is 2-[(5-bromo-2-ethoxy-3-methoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid;hydrochloride.

Molecular Properties

Compound Name2-[(5-bromo-2-ethoxy-3-methoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid;hydrochloride
PubChem CID17158740
Molecular FormulaC21H24BrClN2O4
Molecular Weight483.79 g/mol
Exact Mass482.06
IUPAC Name2-[(5-bromo-2-ethoxy-3-methoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid;hydrochloride
SMILESCCOc1c(CNC(Cc2c[nH]c3ccccc23)C(=O)O)cc(Br)cc1OC.Cl
InChIInChI=1S/C21H23BrN2O4.ClH/c1-3-28-20-14(8-15(22)10-19(20)27-2)12-24-18(21(25)26)9-13-11-23-17-7-5-4-6-16(13)17;/h4-8,10-11,18,23-24H,3,9,12H2,1-2H3,(H,25,26);1H
InChIKeyGTSJMODNXUVQTN-UHFFFAOYSA-N
XLogP4.55
TPSA83.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.79
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(5-bromo-3-methoxy-2-propoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 29228172
(2R)-2-[(2-ethoxy-3-methoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51997727
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-[(3-bromo-4,5-diethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51987712
(2S)-3-(1H-indol-3-yl)-2-[(3,4,5-trimethoxyphenyl)methylamino]propanoic acid
CID 51997757
(2R)-2-[(3-bromo-4,5-dimethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51987730
(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-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 66534988
2-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 66533185
2-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 66532742

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-ethoxy-3-methoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid;hydrochloride?
The IUPAC name of 2-[(5-bromo-2-ethoxy-3-methoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid;hydrochloride (CID 17158740) is 2-[(5-bromo-2-ethoxy-3-methoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid;hydrochloride.
What is the SMILES notation for 2-[(5-bromo-2-ethoxy-3-methoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid;hydrochloride?
The canonical SMILES for 2-[(5-bromo-2-ethoxy-3-methoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid;hydrochloride is CCOc1c(CNC(Cc2c[nH]c3ccccc23)C(=O)O)cc(Br)cc1OC.Cl.
What is the InChIKey of 2-[(5-bromo-2-ethoxy-3-methoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid;hydrochloride?
The InChIKey is GTSJMODNXUVQTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O4.ClH/c1-3-28-20-14(8-15(22)10-19(20)27-2)12-24-18(21(25)26)9-13-11-23-17-7-5-4-6-16(13)17;/h4-8,10-11,18,23-24H,3,9,12H2,1-2H3,(H,25,26);1H.
What are the key properties of 2-[(5-bromo-2-ethoxy-3-methoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid;hydrochloride?
2-[(5-bromo-2-ethoxy-3-methoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid;hydrochloride has a molecular weight of 483.79 g/mol, XLogP of 4.55, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-ethoxy-3-methoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid;hydrochloride is sourced from PubChem (CID 17158740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).