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

C27H29N6O3+ — CID 11814015

IUPAC[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-nitroindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium
SMILES[H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3ccc([N+](C)(C)C)cc3)cc3cc([N+](=O)[O-])ccc32)c1
InChIInChI=1S/C27H28N6O3/c1-33(2,3)23-10-7-18(8-11-23)16-30-27(34)25-15-21-14-22(32(35)36)9-12-24(21)31(25)17-19-5-4-6-20(13-19)26(28)29/h4-15H,16-17H2,1-3H3,(H3-,28,29,30,34)/p+1
InChIKeyUNBRJUFLVAWRRR-UHFFFAOYSA-O
MW485.57 g/mol
LogP4.01
Rot. Bonds8

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

[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-nitroindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium (PubChem CID 11814015) has the molecular formula C27H29N6O3+ and a molecular weight of 485.57 g/mol. Its IUPAC name is [4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-nitroindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium.

Molecular Properties

Compound Name[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-nitroindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium
PubChem CID11814015
Molecular FormulaC27H29N6O3+
Molecular Weight485.57 g/mol
Exact Mass485.23
IUPAC Name[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-nitroindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium
SMILES[H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3ccc([N+](C)(C)C)cc3)cc3cc([N+](=O)[O-])ccc32)c1
InChIInChI=1S/C27H28N6O3/c1-33(2,3)23-10-7-18(8-11-23)16-30-27(34)25-15-21-14-22(32(35)36)9-12-24(21)31(25)17-19-5-4-6-20(13-19)26(28)29/h4-15H,16-17H2,1-3H3,(H3-,28,29,30,34)/p+1
InChIKeyUNBRJUFLVAWRRR-UHFFFAOYSA-O
XLogP4.01
TPSA127.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.57
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

bis([4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoroindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium);bis(2,2,2-trifluoroacetate)
CID 139902849
bis([4-[[[1-[(3-carbamimidoylphenyl)methyl]indole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium);bis(2,2,2-trifluoroacetate)
CID 139902848
[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-hydroxyindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid
CID 86757724
bis([4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoroindole-2-carbonyl]amino]methyl]phenyl]-dimethyl-prop-2-enylazanium);acetate;chloride
CID 139902867
benzyl-[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoroindole-2-carbonyl]amino]methyl]phenyl]-dimethylazanium;chloride;hydrochloride
CID 18327596
[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoroindole-2-carbonyl]amino]methyl]phenyl]-dimethyl-prop-2-enylazanium
CID 11135735
1-[(3-carbamimidoylphenyl)methyl]-N-[(4-chlorophenyl)methyl]indole-2-carboxamide
CID 10905825
acetic acid;[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoroindole-2-carbonyl]amino]methyl]phenyl]-dimethyl-prop-2-enylazanium;chloride
CID 18327562
[4-[[[1-[(3-carbamimidoylphenyl)methyl]-4-phenylmethoxyindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium;iodide;hydroiodide
CID 18327665
bis(1-[(3-carbamimidoylphenyl)methyl]-5-fluoro-N-[(1-methylpyridin-1-ium-4-yl)methyl]indole-2-carboxamide);bis(2,2,2-trifluoroacetate)
CID 139902853
[4-[[[1-[(3-carbamimidoylphenyl)methyl]-4-methoxyindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
CID 87992119
1-[(3-carbamimidoylphenyl)methyl]-N-ethylindole-2-carboxamide
CID 141010603

Frequently Asked Questions

What is the IUPAC name of [4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-nitroindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium?
The IUPAC name of [4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-nitroindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium (CID 11814015) is [4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-nitroindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium.
What is the SMILES notation for [4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-nitroindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium?
The canonical SMILES for [4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-nitroindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium is [H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3ccc([N+](C)(C)C)cc3)cc3cc([N+](=O)[O-])ccc32)c1.
What is the InChIKey of [4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-nitroindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium?
The InChIKey is UNBRJUFLVAWRRR-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H28N6O3/c1-33(2,3)23-10-7-18(8-11-23)16-30-27(34)25-15-21-14-22(32(35)36)9-12-24(21)31(25)17-19-5-4-6-20(13-19)26(28)29/h4-15H,16-17H2,1-3H3,(H3-,28,29,30,34)/p+1.
What are the key properties of [4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-nitroindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium?
[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-nitroindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium has a molecular weight of 485.57 g/mol, XLogP of 4.01, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-nitroindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium is sourced from PubChem (CID 11814015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).