(2S)-2-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid

C25H22Cl2N2O3 — CID 51987444

IUPAC(2S)-2-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(O)[C@H](Cc1c[nH]c2ccccc12)NCc1ccc(OCc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C25H22Cl2N2O3/c26-19-8-7-17(22(27)12-19)15-32-20-9-5-16(6-10-20)13-28-24(25(30)31)11-18-14-29-23-4-2-1-3-21(18)23/h1-10,12,14,24,28-29H,11,13,15H2,(H,30,31)/t24-/m0/s1
InChIKeyNYLOTYHISAHJOV-DEOSSOPVSA-N
MW469.37 g/mol
LogP5.84
Rot. Bonds9

About (2S)-2-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid

(2S)-2-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 51987444) has the molecular formula C25H22Cl2N2O3 and a molecular weight of 469.37 g/mol. Its IUPAC name is (2S)-2-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID51987444
Molecular FormulaC25H22Cl2N2O3
Molecular Weight469.37 g/mol
Exact Mass468.10
IUPAC Name(2S)-2-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(O)[C@H](Cc1c[nH]c2ccccc12)NCc1ccc(OCc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C25H22Cl2N2O3/c26-19-8-7-17(22(27)12-19)15-32-20-9-5-16(6-10-20)13-28-24(25(30)31)11-18-14-29-23-4-2-1-3-21(18)23/h1-10,12,14,24,28-29H,11,13,15H2,(H,30,31)/t24-/m0/s1
InChIKeyNYLOTYHISAHJOV-DEOSSOPVSA-N
XLogP5.84
TPSA74.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.37
LogP ≤ 55.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51987446
2-[[4-(2-hydroxyethoxy)phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 17213314
(2S)-2-(benzylamino)-3-(1H-indol-3-yl)propanoic acid
CID 11483261
(2S)-2-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51987540
3-(3,5-dibromophenyl)-2-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]propanoic acid
CID 166334551
(2S)-2-[(3-chloro-4-methoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 29223982
(2R)-2-[[5-chloro-2-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51996020
(2R)-2-[(4-fluorophenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51987410
(2R)-2-[(3,5-dichloro-2-ethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51987802
(2R)-2-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51987966
(2R)-3-(1H-indol-3-yl)-2-[[3-[(2-methylphenyl)methoxy]phenyl]methylamino]propanoic acid
CID 51993170
(2S)-2-[(3,5-dichloro-4-propan-2-yloxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51997906

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid (CID 51987444) is (2S)-2-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid is O=C(O)[C@H](Cc1c[nH]c2ccccc12)NCc1ccc(OCc2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of (2S)-2-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is NYLOTYHISAHJOV-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H22Cl2N2O3/c26-19-8-7-17(22(27)12-19)15-32-20-9-5-16(6-10-20)13-28-24(25(30)31)11-18-14-29-23-4-2-1-3-21(18)23/h1-10,12,14,24,28-29H,11,13,15H2,(H,30,31)/t24-/m0/s1.
What are the key properties of (2S)-2-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid?
(2S)-2-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 469.37 g/mol, XLogP of 5.84, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 51987444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).