[4-[(5-chloro-1H-indole-2-carbonyl)amino]phenyl]methyl-dimethyl-(oxolan-2-ylmethyl)azanium iodide

C23H27ClIN3O2 — CID 118914152

IUPAC[4-[(5-chloro-1H-indole-2-carbonyl)amino]phenyl]methyl-dimethyl-(oxolan-2-ylmethyl)azanium iodide
SMILESC[N+](C)(Cc1ccc(NC(=O)c2cc3cc(Cl)ccc3[nH]2)cc1)CC1CCCO1.[I-]
InChIInChI=1S/C23H26ClN3O2.HI/c1-27(2,15-20-4-3-11-29-20)14-16-5-8-19(9-6-16)25-23(28)22-13-17-12-18(24)7-10-21(17)26-22;/h5-10,12-13,20H,3-4,11,14-15H2,1-2H3,(H-,25,26,28);1H
InChIKeyIOBCFYPKSAJWFO-UHFFFAOYSA-N
MW539.85 g/mol
LogP1.83
Rot. Bonds6

About [4-[(5-chloro-1H-indole-2-carbonyl)amino]phenyl]methyl-dimethyl-(oxolan-2-ylmethyl)azanium iodide

[4-[(5-chloro-1H-indole-2-carbonyl)amino]phenyl]methyl-dimethyl-(oxolan-2-ylmethyl)azanium iodide (PubChem CID 118914152) has the molecular formula C23H27ClIN3O2 and a molecular weight of 539.85 g/mol. Its IUPAC name is [4-[(5-chloro-1H-indole-2-carbonyl)amino]phenyl]methyl-dimethyl-(oxolan-2-ylmethyl)azanium iodide.

Molecular Properties

Compound Name[4-[(5-chloro-1H-indole-2-carbonyl)amino]phenyl]methyl-dimethyl-(oxolan-2-ylmethyl)azanium iodide
PubChem CID118914152
Molecular FormulaC23H27ClIN3O2
Molecular Weight539.85 g/mol
Exact Mass539.08
IUPAC Name[4-[(5-chloro-1H-indole-2-carbonyl)amino]phenyl]methyl-dimethyl-(oxolan-2-ylmethyl)azanium iodide
SMILESC[N+](C)(Cc1ccc(NC(=O)c2cc3cc(Cl)ccc3[nH]2)cc1)CC1CCCO1.[I-]
InChIInChI=1S/C23H26ClN3O2.HI/c1-27(2,15-20-4-3-11-29-20)14-16-5-8-19(9-6-16)25-23(28)22-13-17-12-18(24)7-10-21(17)26-22;/h5-10,12-13,20H,3-4,11,14-15H2,1-2H3,(H-,25,26,28);1H
InChIKeyIOBCFYPKSAJWFO-UHFFFAOYSA-N
XLogP1.83
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.85
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [4-[(5-chloro-1H-indole-2-carbonyl)amino]phenyl]methyl-dimethyl-(oxolan-2-ylmethyl)azanium iodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-chloro-N-[4-[(cyclohexylmethylamino)methyl]phenyl]-1H-indole-2-carboxamide
CID 91404604
5-chloro-N-[4-(diethylamino)phenyl]-1H-indole-2-carboxamide
CID 113207245
5-chloro-N-[4-(2-morpholin-4-ylethyl)phenyl]-1H-indole-2-carboxamide
CID 55977270
5-chloro-N-[4-(propan-2-ylcarbamoylamino)phenyl]-1H-indole-2-carboxamide
CID 134002786
1-[4-(5-chloro-1H-indol-2-yl)phenyl]-3-(oxolan-2-ylmethyl)urea
CID 46381027
methyl 2-[[2-[4-[(5-chloro-1H-indole-2-carbonyl)amino]phenyl]acetyl]amino]acetate
CID 60556151
5-chloro-N-[4-(1-hydroxyethyl)phenyl]-1H-indole-2-carboxamide
CID 10448389
5-chloro-N-(3,4-difluorophenyl)-1H-indole-2-carboxamide
CID 113207264
5-chloro-N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-methylphenyl]-1H-indole-2-carboxamide
CID 169229641
5-chloro-N-cyclopropyl-1H-indole-2-carboxamide
CID 53016250
5-chloro-N-(4-oxo-2-propyl-2,3-dihydro-1,3-benzoxazin-6-yl)-1H-indole-2-carboxamide
CID 175096540
N-(6-acetamido-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-5-chloro-1H-indole-2-carboxamide
CID 91582494

Frequently Asked Questions

What is the IUPAC name of [4-[(5-chloro-1H-indole-2-carbonyl)amino]phenyl]methyl-dimethyl-(oxolan-2-ylmethyl)azanium iodide?
The IUPAC name of [4-[(5-chloro-1H-indole-2-carbonyl)amino]phenyl]methyl-dimethyl-(oxolan-2-ylmethyl)azanium iodide (CID 118914152) is [4-[(5-chloro-1H-indole-2-carbonyl)amino]phenyl]methyl-dimethyl-(oxolan-2-ylmethyl)azanium iodide.
What is the SMILES notation for [4-[(5-chloro-1H-indole-2-carbonyl)amino]phenyl]methyl-dimethyl-(oxolan-2-ylmethyl)azanium iodide?
The canonical SMILES for [4-[(5-chloro-1H-indole-2-carbonyl)amino]phenyl]methyl-dimethyl-(oxolan-2-ylmethyl)azanium iodide is C[N+](C)(Cc1ccc(NC(=O)c2cc3cc(Cl)ccc3[nH]2)cc1)CC1CCCO1.[I-].
What is the InChIKey of [4-[(5-chloro-1H-indole-2-carbonyl)amino]phenyl]methyl-dimethyl-(oxolan-2-ylmethyl)azanium iodide?
The InChIKey is IOBCFYPKSAJWFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O2.HI/c1-27(2,15-20-4-3-11-29-20)14-16-5-8-19(9-6-16)25-23(28)22-13-17-12-18(24)7-10-21(17)26-22;/h5-10,12-13,20H,3-4,11,14-15H2,1-2H3,(H-,25,26,28);1H.
What are the key properties of [4-[(5-chloro-1H-indole-2-carbonyl)amino]phenyl]methyl-dimethyl-(oxolan-2-ylmethyl)azanium iodide?
[4-[(5-chloro-1H-indole-2-carbonyl)amino]phenyl]methyl-dimethyl-(oxolan-2-ylmethyl)azanium iodide has a molecular weight of 539.85 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-chloro-1H-indole-2-carbonyl)amino]phenyl]methyl-dimethyl-(oxolan-2-ylmethyl)azanium iodide is sourced from PubChem (CID 118914152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).