(2S)-2-hydroxy-3-[2-(1H-indol-3-ylmethyl)-1H-indol-3-yl]propanoic acid

C20H18N2O3 — CID 142164854

IUPAC(2S)-2-hydroxy-3-[2-(1H-indol-3-ylmethyl)-1H-indol-3-yl]propanoic acid
SMILESO=C(O)[C@@H](O)Cc1c(Cc2c[nH]c3ccccc23)[nH]c2ccccc12
InChIInChI=1S/C20H18N2O3/c23-19(20(24)25)10-15-14-6-2-4-8-17(14)22-18(15)9-12-11-21-16-7-3-1-5-13(12)16/h1-8,11,19,21-23H,9-10H2,(H,24,25)/t19-/m0/s1
InChIKeyRDMJEPLAAAUXIZ-IBGZPJMESA-N
MW334.38 g/mol
LogP3.23
Rot. Bonds5

About (2S)-2-hydroxy-3-[2-(1H-indol-3-ylmethyl)-1H-indol-3-yl]propanoic acid

(2S)-2-hydroxy-3-[2-(1H-indol-3-ylmethyl)-1H-indol-3-yl]propanoic acid (PubChem CID 142164854) has the molecular formula C20H18N2O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is (2S)-2-hydroxy-3-[2-(1H-indol-3-ylmethyl)-1H-indol-3-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-3-[2-(1H-indol-3-ylmethyl)-1H-indol-3-yl]propanoic acid
PubChem CID142164854
Molecular FormulaC20H18N2O3
Molecular Weight334.38 g/mol
Exact Mass334.13
IUPAC Name(2S)-2-hydroxy-3-[2-(1H-indol-3-ylmethyl)-1H-indol-3-yl]propanoic acid
SMILESO=C(O)[C@@H](O)Cc1c(Cc2c[nH]c3ccccc23)[nH]c2ccccc12
InChIInChI=1S/C20H18N2O3/c23-19(20(24)25)10-15-14-6-2-4-8-17(14)22-18(15)9-12-11-21-16-7-3-1-5-13(12)16/h1-8,11,19,21-23H,9-10H2,(H,24,25)/t19-/m0/s1
InChIKeyRDMJEPLAAAUXIZ-IBGZPJMESA-N
XLogP3.23
TPSA89.11 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 53.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

[1-carboxy-2-(1H-indol-3-yl)ethyl]azanium
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-3-[2-(1H-indol-3-ylmethyl)-1H-indol-3-yl]propanoic acid?
The IUPAC name of (2S)-2-hydroxy-3-[2-(1H-indol-3-ylmethyl)-1H-indol-3-yl]propanoic acid (CID 142164854) is (2S)-2-hydroxy-3-[2-(1H-indol-3-ylmethyl)-1H-indol-3-yl]propanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-3-[2-(1H-indol-3-ylmethyl)-1H-indol-3-yl]propanoic acid?
The canonical SMILES for (2S)-2-hydroxy-3-[2-(1H-indol-3-ylmethyl)-1H-indol-3-yl]propanoic acid is O=C(O)[C@@H](O)Cc1c(Cc2c[nH]c3ccccc23)[nH]c2ccccc12.
What is the InChIKey of (2S)-2-hydroxy-3-[2-(1H-indol-3-ylmethyl)-1H-indol-3-yl]propanoic acid?
The InChIKey is RDMJEPLAAAUXIZ-IBGZPJMESA-N. The full InChI is InChI=1S/C20H18N2O3/c23-19(20(24)25)10-15-14-6-2-4-8-17(14)22-18(15)9-12-11-21-16-7-3-1-5-13(12)16/h1-8,11,19,21-23H,9-10H2,(H,24,25)/t19-/m0/s1.
What are the key properties of (2S)-2-hydroxy-3-[2-(1H-indol-3-ylmethyl)-1H-indol-3-yl]propanoic acid?
(2S)-2-hydroxy-3-[2-(1H-indol-3-ylmethyl)-1H-indol-3-yl]propanoic acid has a molecular weight of 334.38 g/mol, XLogP of 3.23, 5 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-3-[2-(1H-indol-3-ylmethyl)-1H-indol-3-yl]propanoic acid is sourced from PubChem (CID 142164854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).