2-[butanoyl-[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-6-yl]amino]acetic acid

C25H28N4O4 — CID 70063350

IUPAC2-[butanoyl-[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-6-yl]amino]acetic acid
SMILES[H]/N=C(\N)c1ccc(CCC(=O)c2cn(C)c3cc(N(CC(=O)O)C(=O)CCC)ccc23)cc1
InChIInChI=1S/C25H28N4O4/c1-3-4-23(31)29(15-24(32)33)18-10-11-19-20(14-28(2)21(19)13-18)22(30)12-7-16-5-8-17(9-6-16)25(26)27/h5-6,8-11,13-14H,3-4,7,12,15H2,1-2H3,(H3,26,27)(H,32,33)
InChIKeyLPQOWZWIIPABON-UHFFFAOYSA-N
MW448.52 g/mol
LogP3.50
Rot. Bonds10

About 2-[butanoyl-[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-6-yl]amino]acetic acid

2-[butanoyl-[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-6-yl]amino]acetic acid (PubChem CID 70063350) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is 2-[butanoyl-[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-6-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[butanoyl-[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-6-yl]amino]acetic acid
PubChem CID70063350
Molecular FormulaC25H28N4O4
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC Name2-[butanoyl-[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-6-yl]amino]acetic acid
SMILES[H]/N=C(\N)c1ccc(CCC(=O)c2cn(C)c3cc(N(CC(=O)O)C(=O)CCC)ccc23)cc1
InChIInChI=1S/C25H28N4O4/c1-3-4-23(31)29(15-24(32)33)18-10-11-19-20(14-28(2)21(19)13-18)22(30)12-7-16-5-8-17(9-6-16)25(26)27/h5-6,8-11,13-14H,3-4,7,12,15H2,1-2H3,(H3,26,27)(H,32,33)
InChIKeyLPQOWZWIIPABON-UHFFFAOYSA-N
XLogP3.50
TPSA129.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 53.50
H-Bond Donors ≤ 53
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 2-[butanoyl-[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-6-yl]amino]acetic acid?
The IUPAC name of 2-[butanoyl-[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-6-yl]amino]acetic acid (CID 70063350) is 2-[butanoyl-[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-6-yl]amino]acetic acid.
What is the SMILES notation for 2-[butanoyl-[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-6-yl]amino]acetic acid?
The canonical SMILES for 2-[butanoyl-[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-6-yl]amino]acetic acid is [H]/N=C(\N)c1ccc(CCC(=O)c2cn(C)c3cc(N(CC(=O)O)C(=O)CCC)ccc23)cc1.
What is the InChIKey of 2-[butanoyl-[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-6-yl]amino]acetic acid?
The InChIKey is LPQOWZWIIPABON-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4/c1-3-4-23(31)29(15-24(32)33)18-10-11-19-20(14-28(2)21(19)13-18)22(30)12-7-16-5-8-17(9-6-16)25(26)27/h5-6,8-11,13-14H,3-4,7,12,15H2,1-2H3,(H3,26,27)(H,32,33).
What are the key properties of 2-[butanoyl-[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-6-yl]amino]acetic acid?
2-[butanoyl-[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-6-yl]amino]acetic acid has a molecular weight of 448.52 g/mol, XLogP of 3.50, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butanoyl-[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-6-yl]amino]acetic acid is sourced from PubChem (CID 70063350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).