2-[[(E)-2-benzamido-3-phenylprop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid

C27H23N3O4 — CID 6375225

IUPAC2-[[(E)-2-benzamido-3-phenylprop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)/C(=C\c1ccccc1)NC(=O)c1ccccc1
InChIInChI=1S/C27H23N3O4/c31-25(19-11-5-2-6-12-19)29-23(15-18-9-3-1-4-10-18)26(32)30-24(27(33)34)16-20-17-28-22-14-8-7-13-21(20)22/h1-15,17,24,28H,16H2,(H,29,31)(H,30,32)(H,33,34)/b23-15+
InChIKeyDTCGICIUPABHAN-HZHRSRAPSA-N
MW453.50 g/mol
LogP3.75
Rot. Bonds8

About 2-[[(E)-2-benzamido-3-phenylprop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid

2-[[(E)-2-benzamido-3-phenylprop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 6375225) has the molecular formula C27H23N3O4 and a molecular weight of 453.50 g/mol. Its IUPAC name is 2-[[(E)-2-benzamido-3-phenylprop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-[[(E)-2-benzamido-3-phenylprop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID6375225
Molecular FormulaC27H23N3O4
Molecular Weight453.50 g/mol
Exact Mass453.17
IUPAC Name2-[[(E)-2-benzamido-3-phenylprop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)/C(=C\c1ccccc1)NC(=O)c1ccccc1
InChIInChI=1S/C27H23N3O4/c31-25(19-11-5-2-6-12-19)29-23(15-18-9-3-1-4-10-18)26(32)30-24(27(33)34)16-20-17-28-22-14-8-7-13-21(20)22/h1-15,17,24,28H,16H2,(H,29,31)(H,30,32)(H,33,34)/b23-15+
InChIKeyDTCGICIUPABHAN-HZHRSRAPSA-N
XLogP3.75
TPSA111.29 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 53.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-2-benzamido-3-phenylprop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-[[(E)-2-benzamido-3-phenylprop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 6375225) is 2-[[(E)-2-benzamido-3-phenylprop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-[[(E)-2-benzamido-3-phenylprop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-[[(E)-2-benzamido-3-phenylprop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid is O=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)/C(=C\c1ccccc1)NC(=O)c1ccccc1.
What is the InChIKey of 2-[[(E)-2-benzamido-3-phenylprop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is DTCGICIUPABHAN-HZHRSRAPSA-N. The full InChI is InChI=1S/C27H23N3O4/c31-25(19-11-5-2-6-12-19)29-23(15-18-9-3-1-4-10-18)26(32)30-24(27(33)34)16-20-17-28-22-14-8-7-13-21(20)22/h1-15,17,24,28H,16H2,(H,29,31)(H,30,32)(H,33,34)/b23-15+.
What are the key properties of 2-[[(E)-2-benzamido-3-phenylprop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
2-[[(E)-2-benzamido-3-phenylprop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 453.50 g/mol, XLogP of 3.75, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-2-benzamido-3-phenylprop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 6375225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).