[4-[(1-benzylindole-3-carbonyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium

C30H34N3O2+ — CID 25266330

IUPAC[4-[(1-benzylindole-3-carbonyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium
SMILESC[N+](C)(Cc1ccc(NC(=O)c2cn(Cc3ccccc3)c3ccccc23)cc1)C1CCOCC1
InChIInChI=1S/C30H33N3O2/c1-33(2,26-16-18-35-19-17-26)22-24-12-14-25(15-13-24)31-30(34)28-21-32(20-23-8-4-3-5-9-23)29-11-7-6-10-27(28)29/h3-15,21,26H,16-20,22H2,1-2H3/p+1
InChIKeyNKQJXDVUEGLHQH-UHFFFAOYSA-O
MW468.62 g/mol
LogP5.70
Rot. Bonds7

About [4-[(1-benzylindole-3-carbonyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium

[4-[(1-benzylindole-3-carbonyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium (PubChem CID 25266330) has the molecular formula C30H34N3O2+ and a molecular weight of 468.62 g/mol. Its IUPAC name is [4-[(1-benzylindole-3-carbonyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium.

Molecular Properties

Compound Name[4-[(1-benzylindole-3-carbonyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium
PubChem CID25266330
Molecular FormulaC30H34N3O2+
Molecular Weight468.62 g/mol
Exact Mass468.26
IUPAC Name[4-[(1-benzylindole-3-carbonyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium
SMILESC[N+](C)(Cc1ccc(NC(=O)c2cn(Cc3ccccc3)c3ccccc23)cc1)C1CCOCC1
InChIInChI=1S/C30H33N3O2/c1-33(2,26-16-18-35-19-17-26)22-24-12-14-25(15-13-24)31-30(34)28-21-32(20-23-8-4-3-5-9-23)29-11-7-6-10-27(28)29/h3-15,21,26H,16-20,22H2,1-2H3/p+1
InChIKeyNKQJXDVUEGLHQH-UHFFFAOYSA-O
XLogP5.70
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.62
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-N-[4-(dimethylcarbamoyl)phenyl]indole-3-carboxamide
CID 25409377
N-[4-(2-amino-2-oxoethoxy)phenyl]-1-benzylindole-3-carboxamide
CID 55564494
1-benzyl-N-cyclopentylindole-3-carboxamide
CID 26721989
1-benzyl-N-(1H-indol-6-yl)indole-3-carboxamide
CID 39333465
dimethyl-[[4-[(1-methyl-3-oxo-2,1-benzothiazole-5-carbonyl)amino]phenyl]methyl]-(oxan-4-yl)azanium
CID 71586710
N-(1-acetyl-2,3-dihydroindol-5-yl)-1-benzylindole-3-carboxamide
CID 26783316
1-benzyl-N-(2,3-dimethylphenyl)indole-3-carboxamide
CID 24661406
1-benzyl-N-propylindole-3-carboxamide
CID 24654500
1-benzyl-N-prop-2-ynylindole-3-carboxamide
CID 32985636
2-(1-benzylindol-3-yl)-N-(4-methoxyphenyl)-2-oxoacetamide
CID 155797600
N-(2-anilino-2-oxoethyl)-1-benzyl-N-methylindole-3-carboxamide
CID 46418266
[4-(1-aminoethyl)piperidin-1-yl]-(1-benzylindol-3-yl)methanone
CID 166240989

Frequently Asked Questions

What is the IUPAC name of [4-[(1-benzylindole-3-carbonyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium?
The IUPAC name of [4-[(1-benzylindole-3-carbonyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium (CID 25266330) is [4-[(1-benzylindole-3-carbonyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium.
What is the SMILES notation for [4-[(1-benzylindole-3-carbonyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium?
The canonical SMILES for [4-[(1-benzylindole-3-carbonyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium is C[N+](C)(Cc1ccc(NC(=O)c2cn(Cc3ccccc3)c3ccccc23)cc1)C1CCOCC1.
What is the InChIKey of [4-[(1-benzylindole-3-carbonyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium?
The InChIKey is NKQJXDVUEGLHQH-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H33N3O2/c1-33(2,26-16-18-35-19-17-26)22-24-12-14-25(15-13-24)31-30(34)28-21-32(20-23-8-4-3-5-9-23)29-11-7-6-10-27(28)29/h3-15,21,26H,16-20,22H2,1-2H3/p+1.
What are the key properties of [4-[(1-benzylindole-3-carbonyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium?
[4-[(1-benzylindole-3-carbonyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium has a molecular weight of 468.62 g/mol, XLogP of 5.70, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1-benzylindole-3-carbonyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium is sourced from PubChem (CID 25266330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).