N'-hydroxy-1-methyl-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indole-2-carboximidamide

C24H21N5O3S — CID 91222500

IUPACN'-hydroxy-1-methyl-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indole-2-carboximidamide
SMILESCc1ccc(S(=O)(=O)n2c(-c3c(C(N)=NO)n(C)c4ccccc34)cc3cccnc32)cc1
InChIInChI=1S/C24H21N5O3S/c1-15-9-11-17(12-10-15)33(31,32)29-20(14-16-6-5-13-26-24(16)29)21-18-7-3-4-8-19(18)28(2)22(21)23(25)27-30/h3-14,30H,1-2H3,(H2,25,27)
InChIKeyGVZKEYZHOQPOBB-UHFFFAOYSA-N
MW459.53 g/mol
LogP3.83
Rot. Bonds4

About N'-hydroxy-1-methyl-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indole-2-carboximidamide

N'-hydroxy-1-methyl-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indole-2-carboximidamide (PubChem CID 91222500) has the molecular formula C24H21N5O3S and a molecular weight of 459.53 g/mol. Its IUPAC name is N'-hydroxy-1-methyl-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indole-2-carboximidamide.

Molecular Properties

Compound NameN'-hydroxy-1-methyl-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indole-2-carboximidamide
PubChem CID91222500
Molecular FormulaC24H21N5O3S
Molecular Weight459.53 g/mol
Exact Mass459.14
IUPAC NameN'-hydroxy-1-methyl-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indole-2-carboximidamide
SMILESCc1ccc(S(=O)(=O)n2c(-c3c(C(N)=NO)n(C)c4ccccc34)cc3cccnc32)cc1
InChIInChI=1S/C24H21N5O3S/c1-15-9-11-17(12-10-15)33(31,32)29-20(14-16-6-5-13-26-24(16)29)21-18-7-3-4-8-19(18)28(2)22(21)23(25)27-30/h3-14,30H,1-2H3,(H2,25,27)
InChIKeyGVZKEYZHOQPOBB-UHFFFAOYSA-N
XLogP3.83
TPSA115.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N,N-Dimethyl-4-[(6r)-6-Methyl-5-(1h-Pyrrolo[2,3-B]pyridin-4-Yl)-4,5,6,7-Tetrahydropyrazolo[1,5-A]pyrazin-3-Yl]benzenesulfonamide
CID 86306050
N-(5-(3-(2H-Tetrazol-5-yl)imidazo[1,2-a]pyridin-6-yl)pyridin-3-yl)-benzenesulfonamide
CID 52936958
N,N-dimethyl-4-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]benzenesulfonamide
CID 118720612
4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzenesulfonamide
CID 162653425
6-Methyl-2-[4-(piperidin-1-ylsulfonyl)phenyl]imidazo[1,2-a]pyridine
CID 2909198
7-Methyl-2-[3-(pyrrolidin-1-ylsulfonyl)phenyl]imidazo[1,2-a]pyridine
CID 941841
3-[4-(2-Methyl-imidazo[4,5-c]pyridin-1-ylmethyl)-benzenesulfonyl]-indole-1-carboxylic acid dimethylamide
CID 10504663
N-({4-[8-Amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl}methyl)methanesulfonamide
CID 16678351
N-(2-(dimethylamino)ethyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
CID 23648887
4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine
CID 23648920
N-(2-aminoethyl)-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
CID 24983829
N-[4-[(1R,5S)-3-(2-methylimidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenyl-butyl]benzenesulfonamide
CID 50943793

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-1-methyl-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indole-2-carboximidamide?
The IUPAC name of N'-hydroxy-1-methyl-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indole-2-carboximidamide (CID 91222500) is N'-hydroxy-1-methyl-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indole-2-carboximidamide.
What is the SMILES notation for N'-hydroxy-1-methyl-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indole-2-carboximidamide?
The canonical SMILES for N'-hydroxy-1-methyl-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indole-2-carboximidamide is Cc1ccc(S(=O)(=O)n2c(-c3c(C(N)=NO)n(C)c4ccccc34)cc3cccnc32)cc1.
What is the InChIKey of N'-hydroxy-1-methyl-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indole-2-carboximidamide?
The InChIKey is GVZKEYZHOQPOBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O3S/c1-15-9-11-17(12-10-15)33(31,32)29-20(14-16-6-5-13-26-24(16)29)21-18-7-3-4-8-19(18)28(2)22(21)23(25)27-30/h3-14,30H,1-2H3,(H2,25,27).
What are the key properties of N'-hydroxy-1-methyl-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indole-2-carboximidamide?
N'-hydroxy-1-methyl-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indole-2-carboximidamide has a molecular weight of 459.53 g/mol, XLogP of 3.83, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-1-methyl-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indole-2-carboximidamide is sourced from PubChem (CID 91222500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).