(2R)-2-[(3,5-dichloro-2-ethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid

C20H20Cl2N2O3 — CID 51987802

IUPAC(2R)-2-[(3,5-dichloro-2-ethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
SMILESCCOc1c(Cl)cc(Cl)cc1CN[C@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C20H20Cl2N2O3/c1-2-27-19-13(7-14(21)9-16(19)22)11-24-18(20(25)26)8-12-10-23-17-6-4-3-5-15(12)17/h3-7,9-10,18,23-24H,2,8,11H2,1H3,(H,25,26)/t18-/m1/s1
InChIKeyKWOQECHTMWDCSY-GOSISDBHSA-N
MW407.30 g/mol
LogP4.66
Rot. Bonds8

About (2R)-2-[(3,5-dichloro-2-ethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid

(2R)-2-[(3,5-dichloro-2-ethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 51987802) has the molecular formula C20H20Cl2N2O3 and a molecular weight of 407.30 g/mol. Its IUPAC name is (2R)-2-[(3,5-dichloro-2-ethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3,5-dichloro-2-ethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID51987802
Molecular FormulaC20H20Cl2N2O3
Molecular Weight407.30 g/mol
Exact Mass406.09
IUPAC Name(2R)-2-[(3,5-dichloro-2-ethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
SMILESCCOc1c(Cl)cc(Cl)cc1CN[C@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C20H20Cl2N2O3/c1-2-27-19-13(7-14(21)9-16(19)22)11-24-18(20(25)26)8-12-10-23-17-6-4-3-5-15(12)17/h3-7,9-10,18,23-24H,2,8,11H2,1H3,(H,25,26)/t18-/m1/s1
InChIKeyKWOQECHTMWDCSY-GOSISDBHSA-N
XLogP4.66
TPSA74.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.30
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(3,5-dichloro-2-propoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 29225327
(2S)-2-[(5-chloro-2-propoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 29224528
(2R)-2-[(2-ethoxy-3-methoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51997727
2-[(5-bromo-2-ethoxy-3-methoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid;hydrochloride
CID 17158740
2-[[2-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 66531046
(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
(2R)-2-[[5-chloro-2-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51996020
(2S)-2-[(3,5-dichloro-4-propan-2-yloxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51997906
(2S)-2-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51987540
(2S)-2-[(3-bromo-4,5-diethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51987712

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3,5-dichloro-2-ethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2R)-2-[(3,5-dichloro-2-ethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid (CID 51987802) is (2R)-2-[(3,5-dichloro-2-ethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2R)-2-[(3,5-dichloro-2-ethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2R)-2-[(3,5-dichloro-2-ethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid is CCOc1c(Cl)cc(Cl)cc1CN[C@H](Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of (2R)-2-[(3,5-dichloro-2-ethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is KWOQECHTMWDCSY-GOSISDBHSA-N. The full InChI is InChI=1S/C20H20Cl2N2O3/c1-2-27-19-13(7-14(21)9-16(19)22)11-24-18(20(25)26)8-12-10-23-17-6-4-3-5-15(12)17/h3-7,9-10,18,23-24H,2,8,11H2,1H3,(H,25,26)/t18-/m1/s1.
What are the key properties of (2R)-2-[(3,5-dichloro-2-ethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid?
(2R)-2-[(3,5-dichloro-2-ethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 407.30 g/mol, XLogP of 4.66, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3,5-dichloro-2-ethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 51987802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).