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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Related Compounds

N-[(4-carbamimidoylphenyl)methyl]-3-phenyl-1H-pyrazole-5-carboxamide
CID 73052491
methyl 5-(benzylcarbamoyl)-1H-indole-2-carboxylate
CID 129094981
ethyl 3-[4-[[(5-carbamothioyl-1H-indole-2-carbonyl)amino]methyl]phenyl]propanoate
CID 10811487
N-benzyl-2-[2-(6-carbamimidoyl-1H-benzimidazol-2-yl)ethyl]-3H-benzimidazole-5-carboxamide
CID 54430796
methyl 4-[[(5-chloro-1H-indole-2-carbonyl)amino]methyl]benzoate
CID 46559753
N-benzyl-5-[[2-(4-fluorophenyl)acetyl]amino]-1H-indole-2-carboxamide
CID 83289806
3-[[3-[(5-carbamimidoyl-1H-indole-2-carbonyl)amino]-4,4,4-trifluorobutanoyl]amino]-3-phenylpropanoic acid
CID 10743635
N-benzyl-5-fluoro-1H-indole-2-carboxamide;hydrochloride
CID 44666094
2-(6-carbamimidoyl-1H-benzimidazol-2-yl)-N-[[4-[[2-[[4-[[[2-(6-carbamimidoyl-1H-benzimidazol-2-yl)acetyl]amino]methyl]phenyl]methylamino]ethylamino]methyl]phenyl]methyl]acetamide
CID 20649511
N-benzyl-5-fluoro-1H-indole-2-carboxamide;ethane
CID 144936015
N-[(4-carbamimidoylphenyl)methyl]-2-phenylbenzamide
CID 73051218
2-[4-[[[5-(2-ethoxycarbonyl-1H-indol-5-yl)-1-methylpyrazole-3-carbonyl]amino]methyl]phenyl]acetic acid
CID 45377138

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).