2-[[2-[(7-methyl-1H-indole-2-carbonyl)amino]benzoyl]amino]-3-phenylpropanoic acid

C26H23N3O4 — CID 45482488

IUPAC2-[[2-[(7-methyl-1H-indole-2-carbonyl)amino]benzoyl]amino]-3-phenylpropanoic acid
SMILESCc1cccc2cc(C(=O)Nc3ccccc3C(=O)NC(Cc3ccccc3)C(=O)O)[nH]c12
InChIInChI=1S/C26H23N3O4/c1-16-8-7-11-18-15-21(27-23(16)18)25(31)28-20-13-6-5-12-19(20)24(30)29-22(26(32)33)14-17-9-3-2-4-10-17/h2-13,15,22,27H,14H2,1H3,(H,28,31)(H,29,30)(H,32,33)
InChIKeyBDMGBGKHOMXWFN-UHFFFAOYSA-N
MW441.49 g/mol
LogP4.15
Rot. Bonds7

About 2-[[2-[(7-methyl-1H-indole-2-carbonyl)amino]benzoyl]amino]-3-phenylpropanoic acid

2-[[2-[(7-methyl-1H-indole-2-carbonyl)amino]benzoyl]amino]-3-phenylpropanoic acid (PubChem CID 45482488) has the molecular formula C26H23N3O4 and a molecular weight of 441.49 g/mol. Its IUPAC name is 2-[[2-[(7-methyl-1H-indole-2-carbonyl)amino]benzoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[2-[(7-methyl-1H-indole-2-carbonyl)amino]benzoyl]amino]-3-phenylpropanoic acid
PubChem CID45482488
Molecular FormulaC26H23N3O4
Molecular Weight441.49 g/mol
Exact Mass441.17
IUPAC Name2-[[2-[(7-methyl-1H-indole-2-carbonyl)amino]benzoyl]amino]-3-phenylpropanoic acid
SMILESCc1cccc2cc(C(=O)Nc3ccccc3C(=O)NC(Cc3ccccc3)C(=O)O)[nH]c12
InChIInChI=1S/C26H23N3O4/c1-16-8-7-11-18-15-21(27-23(16)18)25(31)28-20-13-6-5-12-19(20)24(30)29-22(26(32)33)14-17-9-3-2-4-10-17/h2-13,15,22,27H,14H2,1H3,(H,28,31)(H,29,30)(H,32,33)
InChIKeyBDMGBGKHOMXWFN-UHFFFAOYSA-N
XLogP4.15
TPSA111.29 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 54.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(7-methyl-1H-indole-2-carbonyl)amino]benzoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[2-[(7-methyl-1H-indole-2-carbonyl)amino]benzoyl]amino]-3-phenylpropanoic acid (CID 45482488) is 2-[[2-[(7-methyl-1H-indole-2-carbonyl)amino]benzoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[2-[(7-methyl-1H-indole-2-carbonyl)amino]benzoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[2-[(7-methyl-1H-indole-2-carbonyl)amino]benzoyl]amino]-3-phenylpropanoic acid is Cc1cccc2cc(C(=O)Nc3ccccc3C(=O)NC(Cc3ccccc3)C(=O)O)[nH]c12.
What is the InChIKey of 2-[[2-[(7-methyl-1H-indole-2-carbonyl)amino]benzoyl]amino]-3-phenylpropanoic acid?
The InChIKey is BDMGBGKHOMXWFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O4/c1-16-8-7-11-18-15-21(27-23(16)18)25(31)28-20-13-6-5-12-19(20)24(30)29-22(26(32)33)14-17-9-3-2-4-10-17/h2-13,15,22,27H,14H2,1H3,(H,28,31)(H,29,30)(H,32,33).
What are the key properties of 2-[[2-[(7-methyl-1H-indole-2-carbonyl)amino]benzoyl]amino]-3-phenylpropanoic acid?
2-[[2-[(7-methyl-1H-indole-2-carbonyl)amino]benzoyl]amino]-3-phenylpropanoic acid has a molecular weight of 441.49 g/mol, XLogP of 4.15, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(7-methyl-1H-indole-2-carbonyl)amino]benzoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 45482488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).