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

C27H25BrClFN2O4 — CID 124546861

IUPAC(2R)-2-[[3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
SMILESCCOc1cc(CN[C@H](Cc2c[nH]c3ccccc23)C(=O)O)cc(Br)c1OCc1ccc(F)cc1Cl
InChIInChI=1S/C27H25BrClFN2O4/c1-2-35-25-10-16(9-21(28)26(25)36-15-17-7-8-19(30)12-22(17)29)13-31-24(27(33)34)11-18-14-32-23-6-4-3-5-20(18)23/h3-10,12,14,24,31-32H,2,11,13,15H2,1H3,(H,33,34)/t24-/m1/s1
InChIKeyRVUIFLUWOAKIAO-XMMPIXPASA-N
MW575.86 g/mol
LogP6.49
Rot. Bonds11

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

(2R)-2-[[3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 124546861) has the molecular formula C27H25BrClFN2O4 and a molecular weight of 575.86 g/mol. Its IUPAC name is (2R)-2-[[3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID124546861
Molecular FormulaC27H25BrClFN2O4
Molecular Weight575.86 g/mol
Exact Mass574.07
IUPAC Name(2R)-2-[[3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
SMILESCCOc1cc(CN[C@H](Cc2c[nH]c3ccccc23)C(=O)O)cc(Br)c1OCc1ccc(F)cc1Cl
InChIInChI=1S/C27H25BrClFN2O4/c1-2-35-25-10-16(9-21(28)26(25)36-15-17-7-8-19(30)12-22(17)29)13-31-24(27(33)34)11-18-14-32-23-6-4-3-5-20(18)23/h3-10,12,14,24,31-32H,2,11,13,15H2,1H3,(H,33,34)/t24-/m1/s1
InChIKeyRVUIFLUWOAKIAO-XMMPIXPASA-N
XLogP6.49
TPSA83.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.86
LogP ≤ 56.49
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-4,5-diethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51987712
(2S)-2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 124546788
(2R)-2-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51987966
(2S)-2-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 124546784
(2S)-2-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51987540
(2R)-2-[[3-chloro-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51995216
2-[[2-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 66531046
(2R)-2-[(3-bromo-4,5-dimethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51987730
(2R)-2-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51992799
(2R)-N-[[3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-phenylbutan-2-amine
CID 51994477
(2R)-2-[[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51991246

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2R)-2-[[3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid (CID 124546861) is (2R)-2-[[3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2R)-2-[[3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2R)-2-[[3-bromo-4-[(2-chloro-4-fluorophenyl)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(F)cc1Cl.
What is the InChIKey of (2R)-2-[[3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is RVUIFLUWOAKIAO-XMMPIXPASA-N. The full InChI is InChI=1S/C27H25BrClFN2O4/c1-2-35-25-10-16(9-21(28)26(25)36-15-17-7-8-19(30)12-22(17)29)13-31-24(27(33)34)11-18-14-32-23-6-4-3-5-20(18)23/h3-10,12,14,24,31-32H,2,11,13,15H2,1H3,(H,33,34)/t24-/m1/s1.
What are the key properties of (2R)-2-[[3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid?
(2R)-2-[[3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 575.86 g/mol, XLogP of 6.49, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 124546861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).