5-[4-[4-(2-butoxyethyl)piperazin-1-yl]phenyl]-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine

C30H35IN4O3S — CID 90064857

IUPAC5-[4-[4-(2-butoxyethyl)piperazin-1-yl]phenyl]-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
SMILESCCCCOCCN1CCN(c2ccc(-c3cnc4c(c3)c(I)cn4S(=O)(=O)c3ccc(C)cc3)cc2)CC1
InChIInChI=1S/C30H35IN4O3S/c1-3-4-18-38-19-17-33-13-15-34(16-14-33)26-9-7-24(8-10-26)25-20-28-29(31)22-35(30(28)32-21-25)39(36,37)27-11-5-23(2)6-12-27/h5-12,20-22H,3-4,13-19H2,1-2H3
InChIKeyWSDABLJPTJZPNK-UHFFFAOYSA-N
MW658.61 g/mol
LogP5.79
Rot. Bonds10

About 5-[4-[4-(2-butoxyethyl)piperazin-1-yl]phenyl]-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine

5-[4-[4-(2-butoxyethyl)piperazin-1-yl]phenyl]-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine (PubChem CID 90064857) has the molecular formula C30H35IN4O3S and a molecular weight of 658.61 g/mol. Its IUPAC name is 5-[4-[4-(2-butoxyethyl)piperazin-1-yl]phenyl]-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name5-[4-[4-(2-butoxyethyl)piperazin-1-yl]phenyl]-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
PubChem CID90064857
Molecular FormulaC30H35IN4O3S
Molecular Weight658.61 g/mol
Exact Mass658.15
IUPAC Name5-[4-[4-(2-butoxyethyl)piperazin-1-yl]phenyl]-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
SMILESCCCCOCCN1CCN(c2ccc(-c3cnc4c(c3)c(I)cn4S(=O)(=O)c3ccc(C)cc3)cc2)CC1
InChIInChI=1S/C30H35IN4O3S/c1-3-4-18-38-19-17-33-13-15-34(16-14-33)26-9-7-24(8-10-26)25-20-28-29(31)22-35(30(28)32-21-25)39(36,37)27-11-5-23(2)6-12-27/h5-12,20-22H,3-4,13-19H2,1-2H3
InChIKeyWSDABLJPTJZPNK-UHFFFAOYSA-N
XLogP5.79
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.61
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[4-[3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 90029970
5-[3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole
CID 135332485
tert-butyl 4-[4-[3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-nitrophenyl]piperazine-1-carboxylate
CID 90031353
4-[1-(4-methylphenyl)sulfonyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-3-yl]phenol
CID 70648845
4-[1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridin-5-yl]morpholine
CID 67051512
1-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-ol
CID 90031406
tert-butyl 4-[4-[3-(1-benzylpyrazol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate
CID 118523915
tert-butyl 4-[4-[3-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate
CID 90031144
3-[1-[(3-fluorophenyl)methyl]-5-methylpyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine;hydrochloride
CID 90030756
tert-butyl 4-[4-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate
CID 90030874
[1-[[4-[3-(6-methoxy-3-pyridinyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperidin-3-yl]methyl methanesulfonate
CID 175864018
1-[4-[5-[1-(4-methylphenyl)sulfonyl-3-[1-(2-phenylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]propan-2-ol
CID 118524063

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(2-butoxyethyl)piperazin-1-yl]phenyl]-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
The IUPAC name of 5-[4-[4-(2-butoxyethyl)piperazin-1-yl]phenyl]-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine (CID 90064857) is 5-[4-[4-(2-butoxyethyl)piperazin-1-yl]phenyl]-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine.
What is the SMILES notation for 5-[4-[4-(2-butoxyethyl)piperazin-1-yl]phenyl]-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
The canonical SMILES for 5-[4-[4-(2-butoxyethyl)piperazin-1-yl]phenyl]-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine is CCCCOCCN1CCN(c2ccc(-c3cnc4c(c3)c(I)cn4S(=O)(=O)c3ccc(C)cc3)cc2)CC1.
What is the InChIKey of 5-[4-[4-(2-butoxyethyl)piperazin-1-yl]phenyl]-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
The InChIKey is WSDABLJPTJZPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35IN4O3S/c1-3-4-18-38-19-17-33-13-15-34(16-14-33)26-9-7-24(8-10-26)25-20-28-29(31)22-35(30(28)32-21-25)39(36,37)27-11-5-23(2)6-12-27/h5-12,20-22H,3-4,13-19H2,1-2H3.
What are the key properties of 5-[4-[4-(2-butoxyethyl)piperazin-1-yl]phenyl]-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
5-[4-[4-(2-butoxyethyl)piperazin-1-yl]phenyl]-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine has a molecular weight of 658.61 g/mol, XLogP of 5.79, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(2-butoxyethyl)piperazin-1-yl]phenyl]-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine is sourced from PubChem (CID 90064857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).