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

C27H26BrClN2O4 — CID 124546788

IUPAC(2S)-2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
SMILESCCOc1cc(CN[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc(Br)c1OCc1ccc(Cl)cc1
InChIInChI=1S/C27H26BrClN2O4/c1-2-34-25-12-18(11-22(28)26(25)35-16-17-7-9-20(29)10-8-17)14-30-24(27(32)33)13-19-15-31-23-6-4-3-5-21(19)23/h3-12,15,24,30-31H,2,13-14,16H2,1H3,(H,32,33)/t24-/m0/s1
InChIKeyGLIYPTZUJIXDQS-DEOSSOPVSA-N
MW557.87 g/mol
LogP6.35
Rot. Bonds11

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

(2S)-2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 124546788) has the molecular formula C27H26BrClN2O4 and a molecular weight of 557.87 g/mol. Its IUPAC name is (2S)-2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID124546788
Molecular FormulaC27H26BrClN2O4
Molecular Weight557.87 g/mol
Exact Mass556.08
IUPAC Name(2S)-2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
SMILESCCOc1cc(CN[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc(Br)c1OCc1ccc(Cl)cc1
InChIInChI=1S/C27H26BrClN2O4/c1-2-34-25-12-18(11-22(28)26(25)35-16-17-7-9-20(29)10-8-17)14-30-24(27(32)33)13-19-15-31-23-6-4-3-5-21(19)23/h3-12,15,24,30-31H,2,13-14,16H2,1H3,(H,32,33)/t24-/m0/s1
InChIKeyGLIYPTZUJIXDQS-DEOSSOPVSA-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-4,5-diethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51987712
(2S)-2-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 124546796
2-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 66532742
(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-chloro-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51995216
(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
(2S)-2-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51987540
(2R)-2-[(3-bromo-4,5-dimethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51987730
(2S)-2-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51987628
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid (CID 124546788) is (2S)-2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid is CCOc1cc(CN[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc(Br)c1OCc1ccc(Cl)cc1.
What is the InChIKey of (2S)-2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is GLIYPTZUJIXDQS-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H26BrClN2O4/c1-2-34-25-12-18(11-22(28)26(25)35-16-17-7-9-20(29)10-8-17)14-30-24(27(32)33)13-19-15-31-23-6-4-3-5-21(19)23/h3-12,15,24,30-31H,2,13-14,16H2,1H3,(H,32,33)/t24-/m0/s1.
What are the key properties of (2S)-2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid?
(2S)-2-[[3-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 (2S)-2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 124546788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).