2-[(2-benzamidobenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid

C25H21N3O4 — CID 2883789

IUPAC2-[(2-benzamidobenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(Nc1ccccc1C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O)c1ccccc1
InChIInChI=1S/C25H21N3O4/c29-23(16-8-2-1-3-9-16)27-21-13-7-5-11-19(21)24(30)28-22(25(31)32)14-17-15-26-20-12-6-4-10-18(17)20/h1-13,15,22,26H,14H2,(H,27,29)(H,28,30)(H,31,32)
InChIKeySMHCMGOSNUOMIT-UHFFFAOYSA-N
MW427.46 g/mol
LogP3.85
Rot. Bonds7

About 2-[(2-benzamidobenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid

2-[(2-benzamidobenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 2883789) has the molecular formula C25H21N3O4 and a molecular weight of 427.46 g/mol. Its IUPAC name is 2-[(2-benzamidobenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-[(2-benzamidobenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID2883789
Molecular FormulaC25H21N3O4
Molecular Weight427.46 g/mol
Exact Mass427.15
IUPAC Name2-[(2-benzamidobenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(Nc1ccccc1C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O)c1ccccc1
InChIInChI=1S/C25H21N3O4/c29-23(16-8-2-1-3-9-16)27-21-13-7-5-11-19(21)24(30)28-22(25(31)32)14-17-15-26-20-12-6-4-10-18(17)20/h1-13,15,22,26H,14H2,(H,27,29)(H,28,30)(H,31,32)
InChIKeySMHCMGOSNUOMIT-UHFFFAOYSA-N
XLogP3.85
TPSA111.29 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 53.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-benzamidobenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-[(2-benzamidobenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid (CID 2883789) is 2-[(2-benzamidobenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-[(2-benzamidobenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-[(2-benzamidobenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid is O=C(Nc1ccccc1C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O)c1ccccc1.
What is the InChIKey of 2-[(2-benzamidobenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is SMHCMGOSNUOMIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O4/c29-23(16-8-2-1-3-9-16)27-21-13-7-5-11-19(21)24(30)28-22(25(31)32)14-17-15-26-20-12-6-4-10-18(17)20/h1-13,15,22,26H,14H2,(H,27,29)(H,28,30)(H,31,32).
What are the key properties of 2-[(2-benzamidobenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid?
2-[(2-benzamidobenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 427.46 g/mol, XLogP of 3.85, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-benzamidobenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 2883789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).