2-[4-[[(5-carbamimidoyl-1H-indole-2-carbonyl)amino]methyl]phenyl]acetic acid

C19H18N4O3 — CID 10760306

IUPAC2-[4-[[(5-carbamimidoyl-1H-indole-2-carbonyl)amino]methyl]phenyl]acetic acid
SMILES[H]/N=C(\N)c1ccc2[nH]c(C(=O)NCc3ccc(CC(=O)O)cc3)cc2c1
InChIInChI=1S/C19H18N4O3/c20-18(21)13-5-6-15-14(8-13)9-16(23-15)19(26)22-10-12-3-1-11(2-4-12)7-17(24)25/h1-6,8-9,23H,7,10H2,(H3,20,21)(H,22,26)(H,24,25)
InChIKeyVGBOGBRRHKVALF-UHFFFAOYSA-N
MW350.38 g/mol
LogP2.01
Rot. Bonds6

About 2-[4-[[(5-carbamimidoyl-1H-indole-2-carbonyl)amino]methyl]phenyl]acetic acid

2-[4-[[(5-carbamimidoyl-1H-indole-2-carbonyl)amino]methyl]phenyl]acetic acid (PubChem CID 10760306) has the molecular formula C19H18N4O3 and a molecular weight of 350.38 g/mol. Its IUPAC name is 2-[4-[[(5-carbamimidoyl-1H-indole-2-carbonyl)amino]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[(5-carbamimidoyl-1H-indole-2-carbonyl)amino]methyl]phenyl]acetic acid
PubChem CID10760306
Molecular FormulaC19H18N4O3
Molecular Weight350.38 g/mol
Exact Mass350.14
IUPAC Name2-[4-[[(5-carbamimidoyl-1H-indole-2-carbonyl)amino]methyl]phenyl]acetic acid
SMILES[H]/N=C(\N)c1ccc2[nH]c(C(=O)NCc3ccc(CC(=O)O)cc3)cc2c1
InChIInChI=1S/C19H18N4O3/c20-18(21)13-5-6-15-14(8-13)9-16(23-15)19(26)22-10-12-3-1-11(2-4-12)7-17(24)25/h1-6,8-9,23H,7,10H2,(H3,20,21)(H,22,26)(H,24,25)
InChIKeyVGBOGBRRHKVALF-UHFFFAOYSA-N
XLogP2.01
TPSA132.06 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 52.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

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-[4-[[(5-carbamimidoyl-1H-indole-2-carbonyl)amino]methyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[[(5-carbamimidoyl-1H-indole-2-carbonyl)amino]methyl]phenyl]acetic acid (CID 10760306) is 2-[4-[[(5-carbamimidoyl-1H-indole-2-carbonyl)amino]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[(5-carbamimidoyl-1H-indole-2-carbonyl)amino]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[(5-carbamimidoyl-1H-indole-2-carbonyl)amino]methyl]phenyl]acetic acid is [H]/N=C(\N)c1ccc2[nH]c(C(=O)NCc3ccc(CC(=O)O)cc3)cc2c1.
What is the InChIKey of 2-[4-[[(5-carbamimidoyl-1H-indole-2-carbonyl)amino]methyl]phenyl]acetic acid?
The InChIKey is VGBOGBRRHKVALF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3/c20-18(21)13-5-6-15-14(8-13)9-16(23-15)19(26)22-10-12-3-1-11(2-4-12)7-17(24)25/h1-6,8-9,23H,7,10H2,(H3,20,21)(H,22,26)(H,24,25).
What are the key properties of 2-[4-[[(5-carbamimidoyl-1H-indole-2-carbonyl)amino]methyl]phenyl]acetic acid?
2-[4-[[(5-carbamimidoyl-1H-indole-2-carbonyl)amino]methyl]phenyl]acetic acid has a molecular weight of 350.38 g/mol, XLogP of 2.01, 6 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(5-carbamimidoyl-1H-indole-2-carbonyl)amino]methyl]phenyl]acetic acid is sourced from PubChem (CID 10760306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).