4-[[2-[3-carbamimidoyl-7-(propan-2-ylcarbamoyl)indol-1-yl]acetyl]amino]benzoic acid

C22H23N5O4 — CID 59745610

IUPAC4-[[2-[3-carbamimidoyl-7-(propan-2-ylcarbamoyl)indol-1-yl]acetyl]amino]benzoic acid
SMILES[H]/N=C(\N)c1cn(CC(=O)Nc2ccc(C(=O)O)cc2)c2c(C(=O)NC(C)C)cccc12
InChIInChI=1S/C22H23N5O4/c1-12(2)25-21(29)16-5-3-4-15-17(20(23)24)10-27(19(15)16)11-18(28)26-14-8-6-13(7-9-14)22(30)31/h3-10,12H,11H2,1-2H3,(H3,23,24)(H,25,29)(H,26,28)(H,30,31)
InChIKeyRGGAQXNXNIFKEY-UHFFFAOYSA-N
MW421.46 g/mol
LogP2.40
Rot. Bonds7

About 4-[[2-[3-carbamimidoyl-7-(propan-2-ylcarbamoyl)indol-1-yl]acetyl]amino]benzoic acid

4-[[2-[3-carbamimidoyl-7-(propan-2-ylcarbamoyl)indol-1-yl]acetyl]amino]benzoic acid (PubChem CID 59745610) has the molecular formula C22H23N5O4 and a molecular weight of 421.46 g/mol. Its IUPAC name is 4-[[2-[3-carbamimidoyl-7-(propan-2-ylcarbamoyl)indol-1-yl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[3-carbamimidoyl-7-(propan-2-ylcarbamoyl)indol-1-yl]acetyl]amino]benzoic acid
PubChem CID59745610
Molecular FormulaC22H23N5O4
Molecular Weight421.46 g/mol
Exact Mass421.18
IUPAC Name4-[[2-[3-carbamimidoyl-7-(propan-2-ylcarbamoyl)indol-1-yl]acetyl]amino]benzoic acid
SMILES[H]/N=C(\N)c1cn(CC(=O)Nc2ccc(C(=O)O)cc2)c2c(C(=O)NC(C)C)cccc12
InChIInChI=1S/C22H23N5O4/c1-12(2)25-21(29)16-5-3-4-15-17(20(23)24)10-27(19(15)16)11-18(28)26-14-8-6-13(7-9-14)22(30)31/h3-10,12H,11H2,1-2H3,(H3,23,24)(H,25,29)(H,26,28)(H,30,31)
InChIKeyRGGAQXNXNIFKEY-UHFFFAOYSA-N
XLogP2.40
TPSA150.30 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 52.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[3-carbamimidoyl-7-(propan-2-ylcarbamoyl)indol-1-yl]acetyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[3-carbamimidoyl-7-(propan-2-ylcarbamoyl)indol-1-yl]acetyl]amino]benzoic acid (CID 59745610) is 4-[[2-[3-carbamimidoyl-7-(propan-2-ylcarbamoyl)indol-1-yl]acetyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[3-carbamimidoyl-7-(propan-2-ylcarbamoyl)indol-1-yl]acetyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[3-carbamimidoyl-7-(propan-2-ylcarbamoyl)indol-1-yl]acetyl]amino]benzoic acid is [H]/N=C(\N)c1cn(CC(=O)Nc2ccc(C(=O)O)cc2)c2c(C(=O)NC(C)C)cccc12.
What is the InChIKey of 4-[[2-[3-carbamimidoyl-7-(propan-2-ylcarbamoyl)indol-1-yl]acetyl]amino]benzoic acid?
The InChIKey is RGGAQXNXNIFKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O4/c1-12(2)25-21(29)16-5-3-4-15-17(20(23)24)10-27(19(15)16)11-18(28)26-14-8-6-13(7-9-14)22(30)31/h3-10,12H,11H2,1-2H3,(H3,23,24)(H,25,29)(H,26,28)(H,30,31).
What are the key properties of 4-[[2-[3-carbamimidoyl-7-(propan-2-ylcarbamoyl)indol-1-yl]acetyl]amino]benzoic acid?
4-[[2-[3-carbamimidoyl-7-(propan-2-ylcarbamoyl)indol-1-yl]acetyl]amino]benzoic acid has a molecular weight of 421.46 g/mol, XLogP of 2.40, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[3-carbamimidoyl-7-(propan-2-ylcarbamoyl)indol-1-yl]acetyl]amino]benzoic acid is sourced from PubChem (CID 59745610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).