3-(1H-indol-3-yl)-2-[(3-pyrimidin-2-yloxyphenyl)methylamino]propanoic acid

C22H20N4O3 — CID 17213642

IUPAC3-(1H-indol-3-yl)-2-[(3-pyrimidin-2-yloxyphenyl)methylamino]propanoic acid
SMILESO=C(O)C(Cc1c[nH]c2ccccc12)NCc1cccc(Oc2ncccn2)c1
InChIInChI=1S/C22H20N4O3/c27-21(28)20(12-16-14-26-19-8-2-1-7-18(16)19)25-13-15-5-3-6-17(11-15)29-22-23-9-4-10-24-22/h1-11,14,20,25-26H,12-13H2,(H,27,28)
InChIKeyINYPAHDNBVJAAE-UHFFFAOYSA-N
MW388.43 g/mol
LogP3.54
Rot. Bonds8

About 3-(1H-indol-3-yl)-2-[(3-pyrimidin-2-yloxyphenyl)methylamino]propanoic acid

3-(1H-indol-3-yl)-2-[(3-pyrimidin-2-yloxyphenyl)methylamino]propanoic acid (PubChem CID 17213642) has the molecular formula C22H20N4O3 and a molecular weight of 388.43 g/mol. Its IUPAC name is 3-(1H-indol-3-yl)-2-[(3-pyrimidin-2-yloxyphenyl)methylamino]propanoic acid.

Molecular Properties

Compound Name3-(1H-indol-3-yl)-2-[(3-pyrimidin-2-yloxyphenyl)methylamino]propanoic acid
PubChem CID17213642
Molecular FormulaC22H20N4O3
Molecular Weight388.43 g/mol
Exact Mass388.15
IUPAC Name3-(1H-indol-3-yl)-2-[(3-pyrimidin-2-yloxyphenyl)methylamino]propanoic acid
SMILESO=C(O)C(Cc1c[nH]c2ccccc12)NCc1cccc(Oc2ncccn2)c1
InChIInChI=1S/C22H20N4O3/c27-21(28)20(12-16-14-26-19-8-2-1-7-18(16)19)25-13-15-5-3-6-17(11-15)29-22-23-9-4-10-24-22/h1-11,14,20,25-26H,12-13H2,(H,27,28)
InChIKeyINYPAHDNBVJAAE-UHFFFAOYSA-N
XLogP3.54
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-3-(1H-indol-3-yl)-2-[[3-[(2-methylphenyl)methoxy]phenyl]methylamino]propanoic acid
CID 51993170
(2S)-2-(benzylamino)-3-(1H-indol-3-yl)propanoic acid
CID 11483261
2-(1H-indol-3-yl)-N-[(3-pyrimidin-2-yloxyphenyl)methyl]ethanamine
CID 17213616
2-[[4-(2-hydroxyethoxy)phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 17213314
(2R)-2-[(4-fluorophenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51987410
(2S)-3-(1H-indol-3-yl)-2-[(3,4,5-trimethoxyphenyl)methylamino]propanoic acid
CID 51997757
(2S)-2-[(3-chloro-4-methoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 29223982
(2R)-3-(1H-indol-3-yl)-2-[[2-[(3-methylphenyl)methoxy]phenyl]methylamino]propanoic acid
CID 51990543
(2S)-3-(1H-indol-3-yl)-2-[(2-phenylmethoxynaphthalen-1-yl)methylamino]propanoic acid
CID 51987484
(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
(2R)-2-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51987786

Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-3-yl)-2-[(3-pyrimidin-2-yloxyphenyl)methylamino]propanoic acid?
The IUPAC name of 3-(1H-indol-3-yl)-2-[(3-pyrimidin-2-yloxyphenyl)methylamino]propanoic acid (CID 17213642) is 3-(1H-indol-3-yl)-2-[(3-pyrimidin-2-yloxyphenyl)methylamino]propanoic acid.
What is the SMILES notation for 3-(1H-indol-3-yl)-2-[(3-pyrimidin-2-yloxyphenyl)methylamino]propanoic acid?
The canonical SMILES for 3-(1H-indol-3-yl)-2-[(3-pyrimidin-2-yloxyphenyl)methylamino]propanoic acid is O=C(O)C(Cc1c[nH]c2ccccc12)NCc1cccc(Oc2ncccn2)c1.
What is the InChIKey of 3-(1H-indol-3-yl)-2-[(3-pyrimidin-2-yloxyphenyl)methylamino]propanoic acid?
The InChIKey is INYPAHDNBVJAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3/c27-21(28)20(12-16-14-26-19-8-2-1-7-18(16)19)25-13-15-5-3-6-17(11-15)29-22-23-9-4-10-24-22/h1-11,14,20,25-26H,12-13H2,(H,27,28).
What are the key properties of 3-(1H-indol-3-yl)-2-[(3-pyrimidin-2-yloxyphenyl)methylamino]propanoic acid?
3-(1H-indol-3-yl)-2-[(3-pyrimidin-2-yloxyphenyl)methylamino]propanoic acid has a molecular weight of 388.43 g/mol, XLogP of 3.54, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-3-yl)-2-[(3-pyrimidin-2-yloxyphenyl)methylamino]propanoic acid is sourced from PubChem (CID 17213642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).