(2S)-2-[(3-bromo-4,5-diethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid

C22H25BrN2O4 — CID 51987712

IUPAC(2S)-2-[(3-bromo-4,5-diethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
SMILESCCOc1cc(CN[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc(Br)c1OCC
InChIInChI=1S/C22H25BrN2O4/c1-3-28-20-10-14(9-17(23)21(20)29-4-2)12-24-19(22(26)27)11-15-13-25-18-8-6-5-7-16(15)18/h5-10,13,19,24-25H,3-4,11-12H2,1-2H3,(H,26,27)/t19-/m0/s1
InChIKeyIRIZITGPAIPZBA-IBGZPJMESA-N
MW461.36 g/mol
LogP4.51
Rot. Bonds10

About (2S)-2-[(3-bromo-4,5-diethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid

(2S)-2-[(3-bromo-4,5-diethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 51987712) has the molecular formula C22H25BrN2O4 and a molecular weight of 461.36 g/mol. Its IUPAC name is (2S)-2-[(3-bromo-4,5-diethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-bromo-4,5-diethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID51987712
Molecular FormulaC22H25BrN2O4
Molecular Weight461.36 g/mol
Exact Mass460.10
IUPAC Name(2S)-2-[(3-bromo-4,5-diethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
SMILESCCOc1cc(CN[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc(Br)c1OCC
InChIInChI=1S/C22H25BrN2O4/c1-3-28-20-10-14(9-17(23)21(20)29-4-2)12-24-19(22(26)27)11-15-13-25-18-8-6-5-7-16(15)18/h5-10,13,19,24-25H,3-4,11-12H2,1-2H3,(H,26,27)/t19-/m0/s1
InChIKeyIRIZITGPAIPZBA-IBGZPJMESA-N
XLogP4.51
TPSA83.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.36
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 124546796
(2S)-2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 124546788
(2R)-2-[[3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 124546861
(2R)-2-[(3-bromo-4,5-dimethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51987730
(2S)-2-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 124546784
(2R)-2-[[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51991246
2-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 17213426
(2S)-3-(1H-indol-3-yl)-2-[(3,4,5-trimethoxyphenyl)methylamino]propanoic acid
CID 51997757
(2R)-2-[[3-chloro-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51995216
2-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 66532742
2-[(5-bromo-2-ethoxy-3-methoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid;hydrochloride
CID 17158740
(2S)-2-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51987540

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-bromo-4,5-diethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-[(3-bromo-4,5-diethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid (CID 51987712) is (2S)-2-[(3-bromo-4,5-diethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[(3-bromo-4,5-diethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-[(3-bromo-4,5-diethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid is CCOc1cc(CN[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc(Br)c1OCC.
What is the InChIKey of (2S)-2-[(3-bromo-4,5-diethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is IRIZITGPAIPZBA-IBGZPJMESA-N. The full InChI is InChI=1S/C22H25BrN2O4/c1-3-28-20-10-14(9-17(23)21(20)29-4-2)12-24-19(22(26)27)11-15-13-25-18-8-6-5-7-16(15)18/h5-10,13,19,24-25H,3-4,11-12H2,1-2H3,(H,26,27)/t19-/m0/s1.
What are the key properties of (2S)-2-[(3-bromo-4,5-diethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid?
(2S)-2-[(3-bromo-4,5-diethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 461.36 g/mol, XLogP of 4.51, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-bromo-4,5-diethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 51987712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).