N'-hydroxy-1-methyl-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indole-5-carboximidamide

C24H21N5O3S — CID 87290528

IUPACN'-hydroxy-1-methyl-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indole-5-carboximidamide
SMILESCc1ccc(S(=O)(=O)n2c(-c3cn(C)c4ccc(/C(N)=N/O)cc34)cc3cccnc32)cc1
InChIInChI=1S/C24H21N5O3S/c1-15-5-8-18(9-6-15)33(31,32)29-22(13-17-4-3-11-26-24(17)29)20-14-28(2)21-10-7-16(12-19(20)21)23(25)27-30/h3-14,30H,1-2H3,(H2,25,27)
InChIKeyIPCZDTAQCYBVNQ-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-5-carboximidamide

N'-hydroxy-1-methyl-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indole-5-carboximidamide (PubChem CID 87290528) 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-5-carboximidamide.

Molecular Properties

Compound NameN'-hydroxy-1-methyl-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indole-5-carboximidamide
PubChem CID87290528
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-5-carboximidamide
SMILESCc1ccc(S(=O)(=O)n2c(-c3cn(C)c4ccc(/C(N)=N/O)cc34)cc3cccnc32)cc1
InChIInChI=1S/C24H21N5O3S/c1-15-5-8-18(9-6-15)33(31,32)29-22(13-17-4-3-11-26-24(17)29)20-14-28(2)21-10-7-16(12-19(20)21)23(25)27-30/h3-14,30H,1-2H3,(H2,25,27)
InChIKeyIPCZDTAQCYBVNQ-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

1-(4-methylphenyl)sulfonyl-2-(1-methyl-5-propoxyindol-3-yl)pyrrolo[2,3-b]pyridine
CID 91482964
methyl 3-[1-methyl-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indol-5-yl]propanoate
CID 150348349
N'-hydroxy-1-methyl-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indole-2-carboximidamide
CID 91222500
2-[6-[2-(2-chloroethoxy)ethoxy]-5-methoxy-1-methylindol-3-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 67147647
2-[4-[3-[5,6-dimethoxy-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indol-1-yl]propyl]piperazin-1-yl]ethanol;2,2,2-trifluoroacetic acid
CID 67147737
2-[5-methoxy-1-(2-methoxy-2-oxoethyl)-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indol-6-yl]oxybutanedioic acid
CID 67147664
2-(5-methoxy-6-phenylmethoxy-1H-indol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 22477397
methyl 1-methyl-3-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]indole-5-carboxylate;1-methyl-3-(3-methyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-11-yl)indole-5-carboxylic acid
CID 161084377
1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 69081244
4-methoxy-2-(1-methoxyindol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 90868510
3-methyl-10-(4-methylphenyl)sulfonyl-11-(1-propan-2-ylindol-3-yl)-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 67361822
4-[2-[1-methyl-3-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]indol-5-yl]oxyethyl]morpholine
CID 58382296

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-5-carboximidamide?
The IUPAC name of N'-hydroxy-1-methyl-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indole-5-carboximidamide (CID 87290528) is N'-hydroxy-1-methyl-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indole-5-carboximidamide.
What is the SMILES notation for N'-hydroxy-1-methyl-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indole-5-carboximidamide?
The canonical SMILES for N'-hydroxy-1-methyl-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indole-5-carboximidamide is Cc1ccc(S(=O)(=O)n2c(-c3cn(C)c4ccc(/C(N)=N/O)cc34)cc3cccnc32)cc1.
What is the InChIKey of N'-hydroxy-1-methyl-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indole-5-carboximidamide?
The InChIKey is IPCZDTAQCYBVNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O3S/c1-15-5-8-18(9-6-15)33(31,32)29-22(13-17-4-3-11-26-24(17)29)20-14-28(2)21-10-7-16(12-19(20)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-5-carboximidamide?
N'-hydroxy-1-methyl-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indole-5-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-5-carboximidamide is sourced from PubChem (CID 87290528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).