N-[(5-chloro-1H-indole-2-carbonyl)amino]-N'-(2-fluorophenyl)methanimidamide;methanesulfonic acid

C17H16ClFN4O4S — CID 87986666

IUPACN-[(5-chloro-1H-indole-2-carbonyl)amino]-N'-(2-fluorophenyl)methanimidamide;methanesulfonic acid
SMILESCS(=O)(=O)O.O=C(NN/C=N/c1ccccc1F)c1cc2cc(Cl)ccc2[nH]1
InChIInChI=1S/C16H12ClFN4O.CH4O3S/c17-11-5-6-13-10(7-11)8-15(21-13)16(23)22-20-9-19-14-4-2-1-3-12(14)18;1-5(2,3)4/h1-9,21H,(H,19,20)(H,22,23);1H3,(H,2,3,4)
InChIKeyIEGCEUUTGZVZTO-UHFFFAOYSA-N
MW426.86 g/mol
LogP3.06
Rot. Bonds4

About N-[(5-chloro-1H-indole-2-carbonyl)amino]-N'-(2-fluorophenyl)methanimidamide;methanesulfonic acid

N-[(5-chloro-1H-indole-2-carbonyl)amino]-N'-(2-fluorophenyl)methanimidamide;methanesulfonic acid (PubChem CID 87986666) has the molecular formula C17H16ClFN4O4S and a molecular weight of 426.86 g/mol. Its IUPAC name is N-[(5-chloro-1H-indole-2-carbonyl)amino]-N'-(2-fluorophenyl)methanimidamide;methanesulfonic acid.

Molecular Properties

Compound NameN-[(5-chloro-1H-indole-2-carbonyl)amino]-N'-(2-fluorophenyl)methanimidamide;methanesulfonic acid
PubChem CID87986666
Molecular FormulaC17H16ClFN4O4S
Molecular Weight426.86 g/mol
Exact Mass426.06
IUPAC NameN-[(5-chloro-1H-indole-2-carbonyl)amino]-N'-(2-fluorophenyl)methanimidamide;methanesulfonic acid
SMILESCS(=O)(=O)O.O=C(NN/C=N/c1ccccc1F)c1cc2cc(Cl)ccc2[nH]1
InChIInChI=1S/C16H12ClFN4O.CH4O3S/c17-11-5-6-13-10(7-11)8-15(21-13)16(23)22-20-9-19-14-4-2-1-3-12(14)18;1-5(2,3)4/h1-9,21H,(H,19,20)(H,22,23);1H3,(H,2,3,4)
InChIKeyIEGCEUUTGZVZTO-UHFFFAOYSA-N
XLogP3.06
TPSA123.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.86
LogP ≤ 53.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

5-chloro-N'-(2,6-difluorobenzoyl)-1H-indole-2-carbohydrazide
CID 59992565
5-chloro-N'-(2,3-difluorobenzoyl)-1H-indole-2-carbohydrazide
CID 59992512
5-chloro-N-(2-phenylpropan-2-yl)-1H-indole-2-carboxamide
CID 118425264
5-chloro-N-[(1S)-1-phenylethyl]-1H-indole-2-carboxamide
CID 7323927
5-chloro-N'-(2-phenylbenzoyl)-1H-indole-2-carbohydrazide
CID 10293735
5-chloro-N-(3,4-difluorophenyl)-1H-indole-2-carboxamide
CID 113207264
5-chloro-N-(3-methoxypropyl)-1H-indole-2-carboxamide
CID 4897321
methyl 4-[(5-chloro-1H-indole-2-carbonyl)amino]butanoate
CID 134034219
5-chloro-1H-indole-2-carboxylic acid;ethane
CID 143173847
[2-[[(5-chloro-1H-indole-2-carbonyl)amino]carbamoyl]phenyl]carbamoyl 4-methylbenzenesulfonate
CID 87987049
N'-(5-chloro-1H-indole-2-carbonyl)-4-methyl-2-phenyl-1,3-thiazole-5-carbohydrazide
CID 55559724
5-chloro-N-(2,5-dimethylphenyl)-1H-indole-2-carboxamide
CID 113207220

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-1H-indole-2-carbonyl)amino]-N'-(2-fluorophenyl)methanimidamide;methanesulfonic acid?
The IUPAC name of N-[(5-chloro-1H-indole-2-carbonyl)amino]-N'-(2-fluorophenyl)methanimidamide;methanesulfonic acid (CID 87986666) is N-[(5-chloro-1H-indole-2-carbonyl)amino]-N'-(2-fluorophenyl)methanimidamide;methanesulfonic acid.
What is the SMILES notation for N-[(5-chloro-1H-indole-2-carbonyl)amino]-N'-(2-fluorophenyl)methanimidamide;methanesulfonic acid?
The canonical SMILES for N-[(5-chloro-1H-indole-2-carbonyl)amino]-N'-(2-fluorophenyl)methanimidamide;methanesulfonic acid is CS(=O)(=O)O.O=C(NN/C=N/c1ccccc1F)c1cc2cc(Cl)ccc2[nH]1.
What is the InChIKey of N-[(5-chloro-1H-indole-2-carbonyl)amino]-N'-(2-fluorophenyl)methanimidamide;methanesulfonic acid?
The InChIKey is IEGCEUUTGZVZTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFN4O.CH4O3S/c17-11-5-6-13-10(7-11)8-15(21-13)16(23)22-20-9-19-14-4-2-1-3-12(14)18;1-5(2,3)4/h1-9,21H,(H,19,20)(H,22,23);1H3,(H,2,3,4).
What are the key properties of N-[(5-chloro-1H-indole-2-carbonyl)amino]-N'-(2-fluorophenyl)methanimidamide;methanesulfonic acid?
N-[(5-chloro-1H-indole-2-carbonyl)amino]-N'-(2-fluorophenyl)methanimidamide;methanesulfonic acid has a molecular weight of 426.86 g/mol, XLogP of 3.06, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-1H-indole-2-carbonyl)amino]-N'-(2-fluorophenyl)methanimidamide;methanesulfonic acid is sourced from PubChem (CID 87986666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).