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

C27H26BrClN2O4 — CID 66532742

IUPAC2-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
SMILESCCOc1cc(CNC(Cc2c[nH]c3ccccc23)C(=O)O)c(Br)cc1OCc1ccc(Cl)cc1
InChIInChI=1S/C27H26BrClN2O4/c1-2-34-25-12-19(22(28)13-26(25)35-16-17-7-9-20(29)10-8-17)15-31-24(27(32)33)11-18-14-30-23-6-4-3-5-21(18)23/h3-10,12-14,24,30-31H,2,11,15-16H2,1H3,(H,32,33)
InChIKeyYJHUXHUCDCRBMT-UHFFFAOYSA-N
MW557.87 g/mol
LogP6.35
Rot. Bonds11

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

2-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 66532742) has the molecular formula C27H26BrClN2O4 and a molecular weight of 557.87 g/mol. Its IUPAC name is 2-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID66532742
Molecular FormulaC27H26BrClN2O4
Molecular Weight557.87 g/mol
Exact Mass556.08
IUPAC Name2-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
SMILESCCOc1cc(CNC(Cc2c[nH]c3ccccc23)C(=O)O)c(Br)cc1OCc1ccc(Cl)cc1
InChIInChI=1S/C27H26BrClN2O4/c1-2-34-25-12-19(22(28)13-26(25)35-16-17-7-9-20(29)10-8-17)15-31-24(27(32)33)11-18-14-30-23-6-4-3-5-21(18)23/h3-10,12-14,24,30-31H,2,11,15-16H2,1H3,(H,32,33)
InChIKeyYJHUXHUCDCRBMT-UHFFFAOYSA-N
XLogP6.35
TPSA83.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.87
LogP ≤ 56.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 124546788
2-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 66533185
2-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 66534822
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
(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
(2S)-2-[(3-bromo-4,5-diethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51987712
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-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51992799

Frequently Asked Questions

What is the IUPAC name of 2-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid (CID 66532742) is 2-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid is CCOc1cc(CNC(Cc2c[nH]c3ccccc23)C(=O)O)c(Br)cc1OCc1ccc(Cl)cc1.
What is the InChIKey of 2-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is YJHUXHUCDCRBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BrClN2O4/c1-2-34-25-12-19(22(28)13-26(25)35-16-17-7-9-20(29)10-8-17)15-31-24(27(32)33)11-18-14-30-23-6-4-3-5-21(18)23/h3-10,12-14,24,30-31H,2,11,15-16H2,1H3,(H,32,33).
What are the key properties of 2-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid?
2-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 557.87 g/mol, XLogP of 6.35, 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-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 66532742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).