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

C28H29ClN2O4 — CID 66531425

IUPAC2-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
SMILESCCOc1cc(CNC(Cc2c[nH]c3ccccc23)C(=O)O)c(Cl)cc1OCc1cccc(C)c1
InChIInChI=1S/C28H29ClN2O4/c1-3-34-26-13-21(23(29)14-27(26)35-17-19-8-6-7-18(2)11-19)16-31-25(28(32)33)12-20-15-30-24-10-5-4-9-22(20)24/h4-11,13-15,25,30-31H,3,12,16-17H2,1-2H3,(H,32,33)
InChIKeyFTFHQAPCTROTPY-UHFFFAOYSA-N
MW493.00 g/mol
LogP5.89
Rot. Bonds11

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

2-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 66531425) has the molecular formula C28H29ClN2O4 and a molecular weight of 493.00 g/mol. Its IUPAC name is 2-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID66531425
Molecular FormulaC28H29ClN2O4
Molecular Weight493.00 g/mol
Exact Mass492.18
IUPAC Name2-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
SMILESCCOc1cc(CNC(Cc2c[nH]c3ccccc23)C(=O)O)c(Cl)cc1OCc1cccc(C)c1
InChIInChI=1S/C28H29ClN2O4/c1-3-34-26-13-21(23(29)14-27(26)35-17-19-8-6-7-18(2)11-19)16-31-25(28(32)33)12-20-15-30-24-10-5-4-9-22(20)24/h4-11,13-15,25,30-31H,3,12,16-17H2,1-2H3,(H,32,33)
InChIKeyFTFHQAPCTROTPY-UHFFFAOYSA-N
XLogP5.89
TPSA83.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.00
LogP ≤ 55.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-3-(1H-indol-3-yl)-2-[[2-[(3-methylphenyl)methoxy]phenyl]methylamino]propanoic acid
CID 51990543
2-[[2-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 66531046
2-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid
CID 66531822
(2R)-2-[[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51993692
(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
2-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 66530160
(2R)-2-[[3-chloro-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51995216
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
(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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid (CID 66531425) is 2-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid is CCOc1cc(CNC(Cc2c[nH]c3ccccc23)C(=O)O)c(Cl)cc1OCc1cccc(C)c1.
What is the InChIKey of 2-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is FTFHQAPCTROTPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN2O4/c1-3-34-26-13-21(23(29)14-27(26)35-17-19-8-6-7-18(2)11-19)16-31-25(28(32)33)12-20-15-30-24-10-5-4-9-22(20)24/h4-11,13-15,25,30-31H,3,12,16-17H2,1-2H3,(H,32,33).
What are the key properties of 2-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid?
2-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 493.00 g/mol, XLogP of 5.89, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 66531425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).