2-[[4-(2-hydroxyethoxy)phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid

C20H22N2O4 — CID 17213314

IUPAC2-[[4-(2-hydroxyethoxy)phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(O)C(Cc1c[nH]c2ccccc12)NCc1ccc(OCCO)cc1
InChIInChI=1S/C20H22N2O4/c23-9-10-26-16-7-5-14(6-8-16)12-21-19(20(24)25)11-15-13-22-18-4-2-1-3-17(15)18/h1-8,13,19,21-23H,9-12H2,(H,24,25)
InChIKeyAHNFYUUUYZDVAH-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.32
Rot. Bonds9

About 2-[[4-(2-hydroxyethoxy)phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid

2-[[4-(2-hydroxyethoxy)phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 17213314) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is 2-[[4-(2-hydroxyethoxy)phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-[[4-(2-hydroxyethoxy)phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID17213314
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name2-[[4-(2-hydroxyethoxy)phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(O)C(Cc1c[nH]c2ccccc12)NCc1ccc(OCCO)cc1
InChIInChI=1S/C20H22N2O4/c23-9-10-26-16-7-5-14(6-8-16)12-21-19(20(24)25)11-15-13-22-18-4-2-1-3-17(15)18/h1-8,13,19,21-23H,9-12H2,(H,24,25)
InChIKeyAHNFYUUUYZDVAH-UHFFFAOYSA-N
XLogP2.32
TPSA94.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(benzylamino)-3-(1H-indol-3-yl)propanoic acid
CID 11483261
(2R)-2-[(4-fluorophenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51987410
(2R)-2-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51987446
(2S)-2-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51987444
3-(1H-indol-3-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]propanoic acid
CID 68812625
methyl (2R)-3-(1H-indol-3-yl)-2-[(4-methoxyphenyl)methylamino]propanoate
CID 53306565
(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
3-(1H-indol-3-yl)-2-[(3-pyrimidin-2-yloxyphenyl)methylamino]propanoic acid
CID 17213642
(2S)-3-(1H-indol-3-yl)-2-[(2-phenylmethoxynaphthalen-1-yl)methylamino]propanoic acid
CID 51987484
(2R)-3-(1H-indol-3-yl)-2-[[3-[(2-methylphenyl)methoxy]phenyl]methylamino]propanoic acid
CID 51993170
(2R)-3-(1H-indol-3-yl)-2-(3-phenoxypropylcarbamoylamino)propanoic acid
CID 51519605

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-hydroxyethoxy)phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-[[4-(2-hydroxyethoxy)phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid (CID 17213314) is 2-[[4-(2-hydroxyethoxy)phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-[[4-(2-hydroxyethoxy)phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-[[4-(2-hydroxyethoxy)phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid is O=C(O)C(Cc1c[nH]c2ccccc12)NCc1ccc(OCCO)cc1.
What is the InChIKey of 2-[[4-(2-hydroxyethoxy)phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is AHNFYUUUYZDVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c23-9-10-26-16-7-5-14(6-8-16)12-21-19(20(24)25)11-15-13-22-18-4-2-1-3-17(15)18/h1-8,13,19,21-23H,9-12H2,(H,24,25).
What are the key properties of 2-[[4-(2-hydroxyethoxy)phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid?
2-[[4-(2-hydroxyethoxy)phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 354.41 g/mol, XLogP of 2.32, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-hydroxyethoxy)phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 17213314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).