2-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid

C27H27BrN2O4 — CID 66534988

IUPAC2-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
SMILESCOc1cc(CNC(Cc2c[nH]c3ccccc23)C(=O)O)c(Br)cc1OCc1ccccc1C
InChIInChI=1S/C27H27BrN2O4/c1-17-7-3-4-8-18(17)16-34-26-13-22(28)20(12-25(26)33-2)15-30-24(27(31)32)11-19-14-29-23-10-6-5-9-21(19)23/h3-10,12-14,24,29-30H,11,15-16H2,1-2H3,(H,31,32)
InChIKeyWREQBKBBTWKNDG-UHFFFAOYSA-N
MW523.43 g/mol
LogP5.61
Rot. Bonds10

About 2-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid

2-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 66534988) has the molecular formula C27H27BrN2O4 and a molecular weight of 523.43 g/mol. Its IUPAC name is 2-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID66534988
Molecular FormulaC27H27BrN2O4
Molecular Weight523.43 g/mol
Exact Mass522.12
IUPAC Name2-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
SMILESCOc1cc(CNC(Cc2c[nH]c3ccccc23)C(=O)O)c(Br)cc1OCc1ccccc1C
InChIInChI=1S/C27H27BrN2O4/c1-17-7-3-4-8-18(17)16-34-26-13-22(28)20(12-25(26)33-2)15-30-24(27(31)32)11-19-14-29-23-10-6-5-9-21(19)23/h3-10,12-14,24,29-30H,11,15-16H2,1-2H3,(H,31,32)
InChIKeyWREQBKBBTWKNDG-UHFFFAOYSA-N
XLogP5.61
TPSA83.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.43
LogP ≤ 55.61
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
(2R)-2-[[5-chloro-2-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51996020
2-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 66534930
(2R)-3-(1H-indol-3-yl)-2-[[3-[(2-methylphenyl)methoxy]phenyl]methylamino]propanoic acid
CID 51993170
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
2-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 66530160
(2S)-2-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 124546784
(2R)-2-[(3-bromo-4,5-dimethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51987730
(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-[(5-bromo-3-methoxy-2-propoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 29228172

Frequently Asked Questions

What is the IUPAC name of 2-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid (CID 66534988) is 2-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid is COc1cc(CNC(Cc2c[nH]c3ccccc23)C(=O)O)c(Br)cc1OCc1ccccc1C.
What is the InChIKey of 2-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is WREQBKBBTWKNDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27BrN2O4/c1-17-7-3-4-8-18(17)16-34-26-13-22(28)20(12-25(26)33-2)15-30-24(27(31)32)11-19-14-29-23-10-6-5-9-21(19)23/h3-10,12-14,24,29-30H,11,15-16H2,1-2H3,(H,31,32).
What are the key properties of 2-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid?
2-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 523.43 g/mol, XLogP of 5.61, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 66534988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).