4-chloro-3-[3-(ethenylsulfonylmethyl)-4-methylphenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine

C28H29ClN4O2S — CID 167658506

IUPAC4-chloro-3-[3-(ethenylsulfonylmethyl)-4-methylphenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine
SMILESC=CS(=O)(=O)Cc1cc(-c2c(-c3ccc(N4CCN(C)CC4)cc3)[nH]c3nccc(Cl)c23)ccc1C
InChIInChI=1S/C28H29ClN4O2S/c1-4-36(34,35)18-22-17-21(6-5-19(22)2)25-26-24(29)11-12-30-28(26)31-27(25)20-7-9-23(10-8-20)33-15-13-32(3)14-16-33/h4-12,17H,1,13-16,18H2,2-3H3,(H,30,31)
InChIKeyRPTAMFRQRMGETD-UHFFFAOYSA-N
MW521.09 g/mol
LogP5.67
Rot. Bonds6

About 4-chloro-3-[3-(ethenylsulfonylmethyl)-4-methylphenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine

4-chloro-3-[3-(ethenylsulfonylmethyl)-4-methylphenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 167658506) has the molecular formula C28H29ClN4O2S and a molecular weight of 521.09 g/mol. Its IUPAC name is 4-chloro-3-[3-(ethenylsulfonylmethyl)-4-methylphenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name4-chloro-3-[3-(ethenylsulfonylmethyl)-4-methylphenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID167658506
Molecular FormulaC28H29ClN4O2S
Molecular Weight521.09 g/mol
Exact Mass520.17
IUPAC Name4-chloro-3-[3-(ethenylsulfonylmethyl)-4-methylphenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine
SMILESC=CS(=O)(=O)Cc1cc(-c2c(-c3ccc(N4CCN(C)CC4)cc3)[nH]c3nccc(Cl)c23)ccc1C
InChIInChI=1S/C28H29ClN4O2S/c1-4-36(34,35)18-22-17-21(6-5-19(22)2)25-26-24(29)11-12-30-28(26)31-27(25)20-7-9-23(10-8-20)33-15-13-32(3)14-16-33/h4-12,17H,1,13-16,18H2,2-3H3,(H,30,31)
InChIKeyRPTAMFRQRMGETD-UHFFFAOYSA-N
XLogP5.67
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.09
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Related Compounds

1-[5-[4-chloro-2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]but-3-en-2-one
CID 167555392
1-[5-[5-chloro-4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]but-3-en-2-one
CID 167602492
N-[5-[4-chloro-2-[3-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide
CID 146401406
N-[5-[4-chloro-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]formamide
CID 167207827
1-[5-[4-chloro-2-[4-(morpholine-4-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]but-3-en-2-one
CID 167690199
propan-2-yl 4-methyl-3-[4-methyl-3-(2-oxobut-3-enyl)phenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 167675169
N-[5-[4-chloro-5-(1-ethylimidazol-4-yl)-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide
CID 156759691
1-[5-[4-chloro-2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]but-3-en-2-one
CID 167665606
1-[7-[4-chloro-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one
CID 146401459
1-[2-methyl-5-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]but-3-en-2-one
CID 167574843
6-[4-chloro-2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-methyl-2,3-dihydro-1,4-benzoxazine
CID 146411198
N-[5-[5-(1,5-dimethylpyrazol-4-yl)-4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide;molecular hydrogen
CID 156833860

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[3-(ethenylsulfonylmethyl)-4-methylphenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 4-chloro-3-[3-(ethenylsulfonylmethyl)-4-methylphenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine (CID 167658506) is 4-chloro-3-[3-(ethenylsulfonylmethyl)-4-methylphenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 4-chloro-3-[3-(ethenylsulfonylmethyl)-4-methylphenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 4-chloro-3-[3-(ethenylsulfonylmethyl)-4-methylphenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine is C=CS(=O)(=O)Cc1cc(-c2c(-c3ccc(N4CCN(C)CC4)cc3)[nH]c3nccc(Cl)c23)ccc1C.
What is the InChIKey of 4-chloro-3-[3-(ethenylsulfonylmethyl)-4-methylphenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is RPTAMFRQRMGETD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN4O2S/c1-4-36(34,35)18-22-17-21(6-5-19(22)2)25-26-24(29)11-12-30-28(26)31-27(25)20-7-9-23(10-8-20)33-15-13-32(3)14-16-33/h4-12,17H,1,13-16,18H2,2-3H3,(H,30,31).
What are the key properties of 4-chloro-3-[3-(ethenylsulfonylmethyl)-4-methylphenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine?
4-chloro-3-[3-(ethenylsulfonylmethyl)-4-methylphenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 521.09 g/mol, XLogP of 5.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[3-(ethenylsulfonylmethyl)-4-methylphenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 167658506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).