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

C26H23BrCl2N2O4 — CID 66534822

IUPAC2-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
SMILESCOc1cc(CNC(Cc2c[nH]c3ccccc23)C(=O)O)c(Br)cc1OCc1c(Cl)cccc1Cl
InChIInChI=1S/C26H23BrCl2N2O4/c1-34-24-10-16(19(27)11-25(24)35-14-18-20(28)6-4-7-21(18)29)13-31-23(26(32)33)9-15-12-30-22-8-3-2-5-17(15)22/h2-8,10-12,23,30-31H,9,13-14H2,1H3,(H,32,33)
InChIKeyGBFZCJWUSAUPIY-UHFFFAOYSA-N
MW578.29 g/mol
LogP6.61
Rot. Bonds10

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

2-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 66534822) has the molecular formula C26H23BrCl2N2O4 and a molecular weight of 578.29 g/mol. Its IUPAC name is 2-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID66534822
Molecular FormulaC26H23BrCl2N2O4
Molecular Weight578.29 g/mol
Exact Mass576.02
IUPAC Name2-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
SMILESCOc1cc(CNC(Cc2c[nH]c3ccccc23)C(=O)O)c(Br)cc1OCc1c(Cl)cccc1Cl
InChIInChI=1S/C26H23BrCl2N2O4/c1-34-24-10-16(19(27)11-25(24)35-14-18-20(28)6-4-7-21(18)29)13-31-23(26(32)33)9-15-12-30-22-8-3-2-5-17(15)22/h2-8,10-12,23,30-31H,9,13-14H2,1H3,(H,32,33)
InChIKeyGBFZCJWUSAUPIY-UHFFFAOYSA-N
XLogP6.61
TPSA83.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.29
LogP ≤ 56.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 66533185
2-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 66530160
2-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 66534988
2-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 66532742
(2R)-2-[[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51990843
(2S)-2-[(3-chloro-4-methoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 29223982
(2R)-2-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51987966
(2R)-2-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51987786
(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
2-[[2-chloro-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 66530351
(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-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid (CID 66534822) is 2-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid is COc1cc(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-methoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is GBFZCJWUSAUPIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BrCl2N2O4/c1-34-24-10-16(19(27)11-25(24)35-14-18-20(28)6-4-7-21(18)29)13-31-23(26(32)33)9-15-12-30-22-8-3-2-5-17(15)22/h2-8,10-12,23,30-31H,9,13-14H2,1H3,(H,32,33).
What are the key properties of 2-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid?
2-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 578.29 g/mol, XLogP of 6.61, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 66534822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).