1-[5-[5-chloro-4-[2-[1-(methoxymethoxy)cyclobutyl]-1,3-thiazol-5-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-2,3-dihydroindol-1-yl]-2-(dimethylamino)ethanone

C35H36ClN5O5S2 — CID 67003865

IUPAC1-[5-[5-chloro-4-[2-[1-(methoxymethoxy)cyclobutyl]-1,3-thiazol-5-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-2,3-dihydroindol-1-yl]-2-(dimethylamino)ethanone
SMILESCOCOC1(c2ncc(-c3c(Cl)cnc4c3cc(-c3ccc5c(c3)CCN5C(=O)CN(C)C)n4S(=O)(=O)c3ccc(C)cc3)s2)CCC1
InChIInChI=1S/C35H36ClN5O5S2/c1-22-6-9-25(10-7-22)48(43,44)41-29(23-8-11-28-24(16-23)12-15-40(28)31(42)20-39(2)3)17-26-32(27(36)18-37-33(26)41)30-19-38-34(47-30)35(13-5-14-35)46-21-45-4/h6-11,16-19H,5,12-15,20-21H2,1-4H3
InChIKeyXNMIGMIFCNFPHR-UHFFFAOYSA-N
MW706.29 g/mol
LogP6.48
Rot. Bonds10

About 1-[5-[5-chloro-4-[2-[1-(methoxymethoxy)cyclobutyl]-1,3-thiazol-5-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-2,3-dihydroindol-1-yl]-2-(dimethylamino)ethanone

1-[5-[5-chloro-4-[2-[1-(methoxymethoxy)cyclobutyl]-1,3-thiazol-5-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-2,3-dihydroindol-1-yl]-2-(dimethylamino)ethanone (PubChem CID 67003865) has the molecular formula C35H36ClN5O5S2 and a molecular weight of 706.29 g/mol. Its IUPAC name is 1-[5-[5-chloro-4-[2-[1-(methoxymethoxy)cyclobutyl]-1,3-thiazol-5-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-2,3-dihydroindol-1-yl]-2-(dimethylamino)ethanone.

Molecular Properties

Compound Name1-[5-[5-chloro-4-[2-[1-(methoxymethoxy)cyclobutyl]-1,3-thiazol-5-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-2,3-dihydroindol-1-yl]-2-(dimethylamino)ethanone
PubChem CID67003865
Molecular FormulaC35H36ClN5O5S2
Molecular Weight706.29 g/mol
Exact Mass705.18
IUPAC Name1-[5-[5-chloro-4-[2-[1-(methoxymethoxy)cyclobutyl]-1,3-thiazol-5-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-2,3-dihydroindol-1-yl]-2-(dimethylamino)ethanone
SMILESCOCOC1(c2ncc(-c3c(Cl)cnc4c3cc(-c3ccc5c(c3)CCN5C(=O)CN(C)C)n4S(=O)(=O)c3ccc(C)cc3)s2)CCC1
InChIInChI=1S/C35H36ClN5O5S2/c1-22-6-9-25(10-7-22)48(43,44)41-29(23-8-11-28-24(16-23)12-15-40(28)31(42)20-39(2)3)17-26-32(27(36)18-37-33(26)41)30-19-38-34(47-30)35(13-5-14-35)46-21-45-4/h6-11,16-19H,5,12-15,20-21H2,1-4H3
InChIKeyXNMIGMIFCNFPHR-UHFFFAOYSA-N
XLogP6.48
TPSA106.86 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.29
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-[5-[5-chloro-4-[2-[1-(methoxymethoxy)cyclobutyl]-1,3-thiazol-5-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-2,3-dihydroindol-1-yl]-2-(dimethylamino)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[5-chloro-4-[2-[1-(methoxymethoxy)cyclobutyl]-1,3-thiazol-5-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-2,3-dihydroindol-1-yl]-2-(dimethylamino)ethanone?
The IUPAC name of 1-[5-[5-chloro-4-[2-[1-(methoxymethoxy)cyclobutyl]-1,3-thiazol-5-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-2,3-dihydroindol-1-yl]-2-(dimethylamino)ethanone (CID 67003865) is 1-[5-[5-chloro-4-[2-[1-(methoxymethoxy)cyclobutyl]-1,3-thiazol-5-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-2,3-dihydroindol-1-yl]-2-(dimethylamino)ethanone.
What is the SMILES notation for 1-[5-[5-chloro-4-[2-[1-(methoxymethoxy)cyclobutyl]-1,3-thiazol-5-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-2,3-dihydroindol-1-yl]-2-(dimethylamino)ethanone?
The canonical SMILES for 1-[5-[5-chloro-4-[2-[1-(methoxymethoxy)cyclobutyl]-1,3-thiazol-5-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-2,3-dihydroindol-1-yl]-2-(dimethylamino)ethanone is COCOC1(c2ncc(-c3c(Cl)cnc4c3cc(-c3ccc5c(c3)CCN5C(=O)CN(C)C)n4S(=O)(=O)c3ccc(C)cc3)s2)CCC1.
What is the InChIKey of 1-[5-[5-chloro-4-[2-[1-(methoxymethoxy)cyclobutyl]-1,3-thiazol-5-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-2,3-dihydroindol-1-yl]-2-(dimethylamino)ethanone?
The InChIKey is XNMIGMIFCNFPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36ClN5O5S2/c1-22-6-9-25(10-7-22)48(43,44)41-29(23-8-11-28-24(16-23)12-15-40(28)31(42)20-39(2)3)17-26-32(27(36)18-37-33(26)41)30-19-38-34(47-30)35(13-5-14-35)46-21-45-4/h6-11,16-19H,5,12-15,20-21H2,1-4H3.
What are the key properties of 1-[5-[5-chloro-4-[2-[1-(methoxymethoxy)cyclobutyl]-1,3-thiazol-5-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-2,3-dihydroindol-1-yl]-2-(dimethylamino)ethanone?
1-[5-[5-chloro-4-[2-[1-(methoxymethoxy)cyclobutyl]-1,3-thiazol-5-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-2,3-dihydroindol-1-yl]-2-(dimethylamino)ethanone has a molecular weight of 706.29 g/mol, XLogP of 6.48, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[5-chloro-4-[2-[1-(methoxymethoxy)cyclobutyl]-1,3-thiazol-5-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-2,3-dihydroindol-1-yl]-2-(dimethylamino)ethanone is sourced from PubChem (CID 67003865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).