2-[1-[(2S)-2-(1H-indole-2-carbonylamino)-3-phenylpropanoyl]-2,3-dihydroindol-2-yl]acetic acid

C28H25N3O4 — CID 54045725

IUPAC2-[1-[(2S)-2-(1H-indole-2-carbonylamino)-3-phenylpropanoyl]-2,3-dihydroindol-2-yl]acetic acid
SMILESO=C(O)CC1Cc2ccccc2N1C(=O)[C@H](Cc1ccccc1)NC(=O)c1cc2ccccc2[nH]1
InChIInChI=1S/C28H25N3O4/c32-26(33)17-21-15-20-11-5-7-13-25(20)31(21)28(35)24(14-18-8-2-1-3-9-18)30-27(34)23-16-19-10-4-6-12-22(19)29-23/h1-13,16,21,24,29H,14-15,17H2,(H,30,34)(H,32,33)/t21?,24-/m0/s1
InChIKeyLPLKHCMEUSBWPZ-FHZUCYEKSA-N
MW467.53 g/mol
LogP3.94
Rot. Bonds7

About 2-[1-[(2S)-2-(1H-indole-2-carbonylamino)-3-phenylpropanoyl]-2,3-dihydroindol-2-yl]acetic acid

2-[1-[(2S)-2-(1H-indole-2-carbonylamino)-3-phenylpropanoyl]-2,3-dihydroindol-2-yl]acetic acid (PubChem CID 54045725) has the molecular formula C28H25N3O4 and a molecular weight of 467.53 g/mol. Its IUPAC name is 2-[1-[(2S)-2-(1H-indole-2-carbonylamino)-3-phenylpropanoyl]-2,3-dihydroindol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(2S)-2-(1H-indole-2-carbonylamino)-3-phenylpropanoyl]-2,3-dihydroindol-2-yl]acetic acid
PubChem CID54045725
Molecular FormulaC28H25N3O4
Molecular Weight467.53 g/mol
Exact Mass467.18
IUPAC Name2-[1-[(2S)-2-(1H-indole-2-carbonylamino)-3-phenylpropanoyl]-2,3-dihydroindol-2-yl]acetic acid
SMILESO=C(O)CC1Cc2ccccc2N1C(=O)[C@H](Cc1ccccc1)NC(=O)c1cc2ccccc2[nH]1
InChIInChI=1S/C28H25N3O4/c32-26(33)17-21-15-20-11-5-7-13-25(20)31(21)28(35)24(14-18-8-2-1-3-9-18)30-27(34)23-16-19-10-4-6-12-22(19)29-23/h1-13,16,21,24,29H,14-15,17H2,(H,30,34)(H,32,33)/t21?,24-/m0/s1
InChIKeyLPLKHCMEUSBWPZ-FHZUCYEKSA-N
XLogP3.94
TPSA102.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[1-[(2S)-2-(1H-indole-2-carbonylamino)-3-phenylpropanoyl]-2,3-dihydroindol-2-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2S)-2-(1H-indole-2-carbonylamino)-3-phenylpropanoyl]-2,3-dihydroindol-2-yl]acetic acid?
The IUPAC name of 2-[1-[(2S)-2-(1H-indole-2-carbonylamino)-3-phenylpropanoyl]-2,3-dihydroindol-2-yl]acetic acid (CID 54045725) is 2-[1-[(2S)-2-(1H-indole-2-carbonylamino)-3-phenylpropanoyl]-2,3-dihydroindol-2-yl]acetic acid.
What is the SMILES notation for 2-[1-[(2S)-2-(1H-indole-2-carbonylamino)-3-phenylpropanoyl]-2,3-dihydroindol-2-yl]acetic acid?
The canonical SMILES for 2-[1-[(2S)-2-(1H-indole-2-carbonylamino)-3-phenylpropanoyl]-2,3-dihydroindol-2-yl]acetic acid is O=C(O)CC1Cc2ccccc2N1C(=O)[C@H](Cc1ccccc1)NC(=O)c1cc2ccccc2[nH]1.
What is the InChIKey of 2-[1-[(2S)-2-(1H-indole-2-carbonylamino)-3-phenylpropanoyl]-2,3-dihydroindol-2-yl]acetic acid?
The InChIKey is LPLKHCMEUSBWPZ-FHZUCYEKSA-N. The full InChI is InChI=1S/C28H25N3O4/c32-26(33)17-21-15-20-11-5-7-13-25(20)31(21)28(35)24(14-18-8-2-1-3-9-18)30-27(34)23-16-19-10-4-6-12-22(19)29-23/h1-13,16,21,24,29H,14-15,17H2,(H,30,34)(H,32,33)/t21?,24-/m0/s1.
What are the key properties of 2-[1-[(2S)-2-(1H-indole-2-carbonylamino)-3-phenylpropanoyl]-2,3-dihydroindol-2-yl]acetic acid?
2-[1-[(2S)-2-(1H-indole-2-carbonylamino)-3-phenylpropanoyl]-2,3-dihydroindol-2-yl]acetic acid has a molecular weight of 467.53 g/mol, XLogP of 3.94, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2S)-2-(1H-indole-2-carbonylamino)-3-phenylpropanoyl]-2,3-dihydroindol-2-yl]acetic acid is sourced from PubChem (CID 54045725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).