2-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid

C27H25BrCl2N2O4 — CID 66533185

IUPAC2-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
SMILESCCOc1cc(CNC(Cc2c[nH]c3ccccc23)C(=O)O)c(Br)cc1OCc1c(Cl)cccc1Cl
InChIInChI=1S/C27H25BrCl2N2O4/c1-2-35-25-11-17(20(28)12-26(25)36-15-19-21(29)7-5-8-22(19)30)14-32-24(27(33)34)10-16-13-31-23-9-4-3-6-18(16)23/h3-9,11-13,24,31-32H,2,10,14-15H2,1H3,(H,33,34)
InChIKeyJPSRFTKXMNBQIS-UHFFFAOYSA-N
MW592.32 g/mol
LogP7.00
Rot. Bonds11

About 2-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid

2-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 66533185) has the molecular formula C27H25BrCl2N2O4 and a molecular weight of 592.32 g/mol. Its IUPAC name is 2-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID66533185
Molecular FormulaC27H25BrCl2N2O4
Molecular Weight592.32 g/mol
Exact Mass590.04
IUPAC Name2-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
SMILESCCOc1cc(CNC(Cc2c[nH]c3ccccc23)C(=O)O)c(Br)cc1OCc1c(Cl)cccc1Cl
InChIInChI=1S/C27H25BrCl2N2O4/c1-2-35-25-11-17(20(28)12-26(25)36-15-19-21(29)7-5-8-22(19)30)14-32-24(27(33)34)10-16-13-31-23-9-4-3-6-18(16)23/h3-9,11-13,24,31-32H,2,10,14-15H2,1H3,(H,33,34)
InChIKeyJPSRFTKXMNBQIS-UHFFFAOYSA-N
XLogP7.00
TPSA83.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.32
LogP ≤ 57.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 66534822
2-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 66532742
2-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 66530160
(2R)-2-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51992799
2-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 66531425
2-[[2-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 66531046
2-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 66534988
(2S)-2-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51987540
(2R)-2-[(3,5-dichloro-2-ethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51987802
(2R)-2-[[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51990843
(2S)-2-[(3-bromo-4,5-diethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51987712
2-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylpentanoic acid
CID 66533665

Frequently Asked Questions

What is the IUPAC name of 2-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid (CID 66533185) is 2-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid is CCOc1cc(CNC(Cc2c[nH]c3ccccc23)C(=O)O)c(Br)cc1OCc1c(Cl)cccc1Cl.
What is the InChIKey of 2-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is JPSRFTKXMNBQIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BrCl2N2O4/c1-2-35-25-11-17(20(28)12-26(25)36-15-19-21(29)7-5-8-22(19)30)14-32-24(27(33)34)10-16-13-31-23-9-4-3-6-18(16)23/h3-9,11-13,24,31-32H,2,10,14-15H2,1H3,(H,33,34).
What are the key properties of 2-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid?
2-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 592.32 g/mol, XLogP of 7.00, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 66533185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).