(2R)-2-[(3-bromo-4,5-dimethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid

C20H21BrN2O4 — CID 51987730

IUPAC(2R)-2-[(3-bromo-4,5-dimethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
SMILESCOc1cc(CN[C@H](Cc2c[nH]c3ccccc23)C(=O)O)cc(Br)c1OC
InChIInChI=1S/C20H21BrN2O4/c1-26-18-8-12(7-15(21)19(18)27-2)10-22-17(20(24)25)9-13-11-23-16-6-4-3-5-14(13)16/h3-8,11,17,22-23H,9-10H2,1-2H3,(H,24,25)/t17-/m1/s1
InChIKeyHYRCQRBALUACRX-QGZVFWFLSA-N
MW433.30 g/mol
LogP3.73
Rot. Bonds8

About (2R)-2-[(3-bromo-4,5-dimethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid

(2R)-2-[(3-bromo-4,5-dimethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 51987730) has the molecular formula C20H21BrN2O4 and a molecular weight of 433.30 g/mol. Its IUPAC name is (2R)-2-[(3-bromo-4,5-dimethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3-bromo-4,5-dimethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID51987730
Molecular FormulaC20H21BrN2O4
Molecular Weight433.30 g/mol
Exact Mass432.07
IUPAC Name(2R)-2-[(3-bromo-4,5-dimethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
SMILESCOc1cc(CN[C@H](Cc2c[nH]c3ccccc23)C(=O)O)cc(Br)c1OC
InChIInChI=1S/C20H21BrN2O4/c1-26-18-8-12(7-15(21)19(18)27-2)10-22-17(20(24)25)9-13-11-23-16-6-4-3-5-14(13)16/h3-8,11,17,22-23H,9-10H2,1-2H3,(H,24,25)/t17-/m1/s1
InChIKeyHYRCQRBALUACRX-QGZVFWFLSA-N
XLogP3.73
TPSA83.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.30
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-3-(1H-indol-3-yl)-2-[(3,4,5-trimethoxyphenyl)methylamino]propanoic acid
CID 51997757
(2S)-2-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 124546784
(2R)-2-[[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51991246
(2S)-2-[(3-bromo-4,5-diethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51987712
methyl (2S)-3-(1H-indol-3-yl)-2-[(3,4,5-trimethoxyphenyl)methylamino]propanoate
CID 10620877
(2S)-2-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51987628
(2S)-2-[(3-chloro-4-methoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 29223982
2-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 17213426
(2S)-2-(benzylamino)-3-(1H-indol-3-yl)propanoic acid
CID 11483261
(2S)-2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 124546788
(2S)-2-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 124546796
(2S)-2-[(5-bromo-3-methoxy-2-propoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 29228172

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-bromo-4,5-dimethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2R)-2-[(3-bromo-4,5-dimethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid (CID 51987730) is (2R)-2-[(3-bromo-4,5-dimethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2R)-2-[(3-bromo-4,5-dimethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2R)-2-[(3-bromo-4,5-dimethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid is COc1cc(CN[C@H](Cc2c[nH]c3ccccc23)C(=O)O)cc(Br)c1OC.
What is the InChIKey of (2R)-2-[(3-bromo-4,5-dimethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is HYRCQRBALUACRX-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H21BrN2O4/c1-26-18-8-12(7-15(21)19(18)27-2)10-22-17(20(24)25)9-13-11-23-16-6-4-3-5-14(13)16/h3-8,11,17,22-23H,9-10H2,1-2H3,(H,24,25)/t17-/m1/s1.
What are the key properties of (2R)-2-[(3-bromo-4,5-dimethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid?
(2R)-2-[(3-bromo-4,5-dimethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 433.30 g/mol, XLogP of 3.73, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3-bromo-4,5-dimethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 51987730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).