2-[[2-(1H-indol-3-yl)acetyl]amino]-3-phenylpropanoic acid

C19H18N2O3 — CID 4255608

IUPAC2-[[2-(1H-indol-3-yl)acetyl]amino]-3-phenylpropanoic acid
SMILESO=C(Cc1c[nH]c2ccccc12)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C19H18N2O3/c22-18(11-14-12-20-16-9-5-4-8-15(14)16)21-17(19(23)24)10-13-6-2-1-3-7-13/h1-9,12,17,20H,10-11H2,(H,21,22)(H,23,24)
InChIKeyBUGQHORRADGONS-UHFFFAOYSA-N
MW322.36 g/mol
LogP2.52
Rot. Bonds6

About 2-[[2-(1H-indol-3-yl)acetyl]amino]-3-phenylpropanoic acid

2-[[2-(1H-indol-3-yl)acetyl]amino]-3-phenylpropanoic acid (PubChem CID 4255608) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is 2-[[2-(1H-indol-3-yl)acetyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[2-(1H-indol-3-yl)acetyl]amino]-3-phenylpropanoic acid
PubChem CID4255608
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Name2-[[2-(1H-indol-3-yl)acetyl]amino]-3-phenylpropanoic acid
SMILESO=C(Cc1c[nH]c2ccccc12)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C19H18N2O3/c22-18(11-14-12-20-16-9-5-4-8-15(14)16)21-17(19(23)24)10-13-6-2-1-3-7-13/h1-9,12,17,20H,10-11H2,(H,21,22)(H,23,24)
InChIKeyBUGQHORRADGONS-UHFFFAOYSA-N
XLogP2.52
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1H-indol-3-yl)acetyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[2-(1H-indol-3-yl)acetyl]amino]-3-phenylpropanoic acid (CID 4255608) is 2-[[2-(1H-indol-3-yl)acetyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[2-(1H-indol-3-yl)acetyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[2-(1H-indol-3-yl)acetyl]amino]-3-phenylpropanoic acid is O=C(Cc1c[nH]c2ccccc12)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[[2-(1H-indol-3-yl)acetyl]amino]-3-phenylpropanoic acid?
The InChIKey is BUGQHORRADGONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3/c22-18(11-14-12-20-16-9-5-4-8-15(14)16)21-17(19(23)24)10-13-6-2-1-3-7-13/h1-9,12,17,20H,10-11H2,(H,21,22)(H,23,24).
What are the key properties of 2-[[2-(1H-indol-3-yl)acetyl]amino]-3-phenylpropanoic acid?
2-[[2-(1H-indol-3-yl)acetyl]amino]-3-phenylpropanoic acid has a molecular weight of 322.36 g/mol, XLogP of 2.52, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1H-indol-3-yl)acetyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 4255608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).