(2S)-2-[(5-bromo-3-methoxy-2-propoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid

C22H25BrN2O4 — CID 29228172

IUPAC(2S)-2-[(5-bromo-3-methoxy-2-propoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
SMILESCCCOc1c(CN[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc(Br)cc1OC
InChIInChI=1S/C22H25BrN2O4/c1-3-8-29-21-15(9-16(23)11-20(21)28-2)13-25-19(22(26)27)10-14-12-24-18-7-5-4-6-17(14)18/h4-7,9,11-12,19,24-25H,3,8,10,13H2,1-2H3,(H,26,27)/t19-/m0/s1
InChIKeyVPXPLAGBEDEEIZ-IBGZPJMESA-N
MW461.36 g/mol
LogP4.51
Rot. Bonds10

About (2S)-2-[(5-bromo-3-methoxy-2-propoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid

(2S)-2-[(5-bromo-3-methoxy-2-propoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 29228172) has the molecular formula C22H25BrN2O4 and a molecular weight of 461.36 g/mol. Its IUPAC name is (2S)-2-[(5-bromo-3-methoxy-2-propoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5-bromo-3-methoxy-2-propoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID29228172
Molecular FormulaC22H25BrN2O4
Molecular Weight461.36 g/mol
Exact Mass460.10
IUPAC Name(2S)-2-[(5-bromo-3-methoxy-2-propoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
SMILESCCCOc1c(CN[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc(Br)cc1OC
InChIInChI=1S/C22H25BrN2O4/c1-3-8-29-21-15(9-16(23)11-20(21)28-2)13-25-19(22(26)27)10-14-12-24-18-7-5-4-6-17(14)18/h4-7,9,11-12,19,24-25H,3,8,10,13H2,1-2H3,(H,26,27)/t19-/m0/s1
InChIKeyVPXPLAGBEDEEIZ-IBGZPJMESA-N
XLogP4.51
TPSA83.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.36
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(5-bromo-2-ethoxy-3-methoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid;hydrochloride
CID 17158740
(2S)-2-[(3,5-dichloro-2-propoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 29225327
(2R)-2-[(2-ethoxy-3-methoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51997727
(2S)-2-[(5-chloro-2-propoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 29224528
(2S)-3-(1H-indol-3-yl)-2-[(3,4,5-trimethoxyphenyl)methylamino]propanoic acid
CID 51997757
(2R)-2-[(3-bromo-4,5-dimethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51987730
2-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 17213426
2-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 66534988
2-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 66534822
(2R)-2-[(3,5-dichloro-2-ethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51987802
(2S)-2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51987604
(2S)-2-[(3-chloro-4-methoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 29223982

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-bromo-3-methoxy-2-propoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-[(5-bromo-3-methoxy-2-propoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid (CID 29228172) is (2S)-2-[(5-bromo-3-methoxy-2-propoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[(5-bromo-3-methoxy-2-propoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-[(5-bromo-3-methoxy-2-propoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid is CCCOc1c(CN[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc(Br)cc1OC.
What is the InChIKey of (2S)-2-[(5-bromo-3-methoxy-2-propoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is VPXPLAGBEDEEIZ-IBGZPJMESA-N. The full InChI is InChI=1S/C22H25BrN2O4/c1-3-8-29-21-15(9-16(23)11-20(21)28-2)13-25-19(22(26)27)10-14-12-24-18-7-5-4-6-17(14)18/h4-7,9,11-12,19,24-25H,3,8,10,13H2,1-2H3,(H,26,27)/t19-/m0/s1.
What are the key properties of (2S)-2-[(5-bromo-3-methoxy-2-propoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid?
(2S)-2-[(5-bromo-3-methoxy-2-propoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 461.36 g/mol, XLogP of 4.51, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-bromo-3-methoxy-2-propoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 29228172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).