[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-hydroxyindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium

C27H30N5O2+ — CID 10929854

IUPAC[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-hydroxyindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium
SMILES[H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3ccc([N+](C)(C)C)cc3)cc3cc(O)ccc32)c1
InChIInChI=1S/C27H29N5O2/c1-32(2,3)22-9-7-18(8-10-22)16-30-27(34)25-15-21-14-23(33)11-12-24(21)31(25)17-19-5-4-6-20(13-19)26(28)29/h4-15H,16-17H2,1-3H3,(H4-,28,29,30,33,34)/p+1
InChIKeyRGYKPQLGQPKIEZ-UHFFFAOYSA-O
MW456.57 g/mol
LogP3.81
Rot. Bonds7

About [4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-hydroxyindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium

[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-hydroxyindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium (PubChem CID 10929854) has the molecular formula C27H30N5O2+ and a molecular weight of 456.57 g/mol. Its IUPAC name is [4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-hydroxyindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium.

Molecular Properties

Compound Name[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-hydroxyindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium
PubChem CID10929854
Molecular FormulaC27H30N5O2+
Molecular Weight456.57 g/mol
Exact Mass456.24
IUPAC Name[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-hydroxyindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium
SMILES[H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3ccc([N+](C)(C)C)cc3)cc3cc(O)ccc32)c1
InChIInChI=1S/C27H29N5O2/c1-32(2,3)22-9-7-18(8-10-22)16-30-27(34)25-15-21-14-23(33)11-12-24(21)31(25)17-19-5-4-6-20(13-19)26(28)29/h4-15H,16-17H2,1-3H3,(H4-,28,29,30,33,34)/p+1
InChIKeyRGYKPQLGQPKIEZ-UHFFFAOYSA-O
XLogP3.81
TPSA104.13 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 53.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-hydroxyindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium?
The IUPAC name of [4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-hydroxyindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium (CID 10929854) is [4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-hydroxyindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium.
What is the SMILES notation for [4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-hydroxyindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium?
The canonical SMILES for [4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-hydroxyindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium is [H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3ccc([N+](C)(C)C)cc3)cc3cc(O)ccc32)c1.
What is the InChIKey of [4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-hydroxyindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium?
The InChIKey is RGYKPQLGQPKIEZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H29N5O2/c1-32(2,3)22-9-7-18(8-10-22)16-30-27(34)25-15-21-14-23(33)11-12-24(21)31(25)17-19-5-4-6-20(13-19)26(28)29/h4-15H,16-17H2,1-3H3,(H4-,28,29,30,33,34)/p+1.
What are the key properties of [4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-hydroxyindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium?
[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-hydroxyindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium has a molecular weight of 456.57 g/mol, XLogP of 3.81, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-hydroxyindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium is sourced from PubChem (CID 10929854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).