[3-anilino-2-[2-(methanesulfonamido)-4-pyridinyl]-4-oxo-1,5,6,7-tetrahydroindol-6-yl]methyl methanesulfonate

C22H24N4O6S2 — CID 134582079

IUPAC[3-anilino-2-[2-(methanesulfonamido)-4-pyridinyl]-4-oxo-1,5,6,7-tetrahydroindol-6-yl]methyl methanesulfonate
SMILESCS(=O)(=O)Nc1cc(-c2[nH]c3c(c2Nc2ccccc2)C(=O)CC(COS(C)(=O)=O)C3)ccn1
InChIInChI=1S/C22H24N4O6S2/c1-33(28,29)26-19-12-15(8-9-23-19)21-22(24-16-6-4-3-5-7-16)20-17(25-21)10-14(11-18(20)27)13-32-34(2,30)31/h3-9,12,14,24-25H,10-11,13H2,1-2H3,(H,23,26)
InChIKeyOAPALPMVCWAHRV-UHFFFAOYSA-N
MW504.59 g/mol
LogP2.91
Rot. Bonds8

About [3-anilino-2-[2-(methanesulfonamido)-4-pyridinyl]-4-oxo-1,5,6,7-tetrahydroindol-6-yl]methyl methanesulfonate

[3-anilino-2-[2-(methanesulfonamido)-4-pyridinyl]-4-oxo-1,5,6,7-tetrahydroindol-6-yl]methyl methanesulfonate (PubChem CID 134582079) has the molecular formula C22H24N4O6S2 and a molecular weight of 504.59 g/mol. Its IUPAC name is [3-anilino-2-[2-(methanesulfonamido)-4-pyridinyl]-4-oxo-1,5,6,7-tetrahydroindol-6-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[3-anilino-2-[2-(methanesulfonamido)-4-pyridinyl]-4-oxo-1,5,6,7-tetrahydroindol-6-yl]methyl methanesulfonate
PubChem CID134582079
Molecular FormulaC22H24N4O6S2
Molecular Weight504.59 g/mol
Exact Mass504.11
IUPAC Name[3-anilino-2-[2-(methanesulfonamido)-4-pyridinyl]-4-oxo-1,5,6,7-tetrahydroindol-6-yl]methyl methanesulfonate
SMILESCS(=O)(=O)Nc1cc(-c2[nH]c3c(c2Nc2ccccc2)C(=O)CC(COS(C)(=O)=O)C3)ccn1
InChIInChI=1S/C22H24N4O6S2/c1-33(28,29)26-19-12-15(8-9-23-19)21-22(24-16-6-4-3-5-7-16)20-17(25-21)10-14(11-18(20)27)13-32-34(2,30)31/h3-9,12,14,24-25H,10-11,13H2,1-2H3,(H,23,26)
InChIKeyOAPALPMVCWAHRV-UHFFFAOYSA-N
XLogP2.91
TPSA147.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.59
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-[3-anilino-6-(hydroxymethyl)-4-oxo-1,5,6,7-tetrahydroindol-2-yl]-2-pyridinyl]acetamide;ethane;formaldehyde
CID 145208929
N-[4-[(4aR,5aR)-3-anilino-5a-methyl-4-oxo-1,4a,5,6-tetrahydrocyclopropa[f]indol-2-yl]-2-pyridinyl]methanesulfonamide
CID 126520029
N-[4-[3-anilino-6-(4-hydroxybutyl)-4-oxo-1,5,6,7-tetrahydroindol-2-yl]-2-pyridinyl]acetamide
CID 146516114
2-(2-amino-4-pyridinyl)-3-anilino-6-methyl-1,5,6,7-tetrahydroindol-4-one
CID 134582000
3-anilino-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-pyridin-4-yl-1,5,6,7-tetrahydroindol-4-one
CID 140892969
3-anilino-2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,5,6,7-tetrahydroindol-4-one
CID 118607277
N-[4-(3-anilino-6-methyl-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-2-fluoro-2-methylpropanamide
CID 134582075
N-[(3-anilino-4-oxo-2-pyridin-4-yl-1,5,6,7-tetrahydroindol-6-yl)methyl]acetamide
CID 134563179
N-[[2-(2-acetamido-4-pyridinyl)-3-anilino-4-oxo-1,5,6,7-tetrahydroindol-6-yl]methyl]-1-methoxy-4-phenylcyclohexa-2,4-diene-1-carboxamide
CID 146458241
N-[4-[3-anilino-4-oxo-6-(3-propan-2-ylsulfanylpropyl)-1,5,6,7-tetrahydroindol-2-yl]-2-pyridinyl]-1,3-thiazole-5-carboxamide
CID 146516231
N-[4-(3-anilino-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]but-3-ynamide
CID 118606713
N-[4-(3-anilino-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-2-(1-methylimidazol-2-yl)acetamide
CID 118606720

Frequently Asked Questions

What is the IUPAC name of [3-anilino-2-[2-(methanesulfonamido)-4-pyridinyl]-4-oxo-1,5,6,7-tetrahydroindol-6-yl]methyl methanesulfonate?
The IUPAC name of [3-anilino-2-[2-(methanesulfonamido)-4-pyridinyl]-4-oxo-1,5,6,7-tetrahydroindol-6-yl]methyl methanesulfonate (CID 134582079) is [3-anilino-2-[2-(methanesulfonamido)-4-pyridinyl]-4-oxo-1,5,6,7-tetrahydroindol-6-yl]methyl methanesulfonate.
What is the SMILES notation for [3-anilino-2-[2-(methanesulfonamido)-4-pyridinyl]-4-oxo-1,5,6,7-tetrahydroindol-6-yl]methyl methanesulfonate?
The canonical SMILES for [3-anilino-2-[2-(methanesulfonamido)-4-pyridinyl]-4-oxo-1,5,6,7-tetrahydroindol-6-yl]methyl methanesulfonate is CS(=O)(=O)Nc1cc(-c2[nH]c3c(c2Nc2ccccc2)C(=O)CC(COS(C)(=O)=O)C3)ccn1.
What is the InChIKey of [3-anilino-2-[2-(methanesulfonamido)-4-pyridinyl]-4-oxo-1,5,6,7-tetrahydroindol-6-yl]methyl methanesulfonate?
The InChIKey is OAPALPMVCWAHRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O6S2/c1-33(28,29)26-19-12-15(8-9-23-19)21-22(24-16-6-4-3-5-7-16)20-17(25-21)10-14(11-18(20)27)13-32-34(2,30)31/h3-9,12,14,24-25H,10-11,13H2,1-2H3,(H,23,26).
What are the key properties of [3-anilino-2-[2-(methanesulfonamido)-4-pyridinyl]-4-oxo-1,5,6,7-tetrahydroindol-6-yl]methyl methanesulfonate?
[3-anilino-2-[2-(methanesulfonamido)-4-pyridinyl]-4-oxo-1,5,6,7-tetrahydroindol-6-yl]methyl methanesulfonate has a molecular weight of 504.59 g/mol, XLogP of 2.91, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-anilino-2-[2-(methanesulfonamido)-4-pyridinyl]-4-oxo-1,5,6,7-tetrahydroindol-6-yl]methyl methanesulfonate is sourced from PubChem (CID 134582079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).