2-(5-methoxy-6-phenylmethoxy-1H-indol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine

C30H25N3O4S — CID 22477397

IUPAC2-(5-methoxy-6-phenylmethoxy-1H-indol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
SMILESCOc1cc2c(-c3cc4cccnc4n3S(=O)(=O)c3ccc(C)cc3)c[nH]c2cc1OCc1ccccc1
InChIInChI=1S/C30H25N3O4S/c1-20-10-12-23(13-11-20)38(34,35)33-27(15-22-9-6-14-31-30(22)33)25-18-32-26-17-29(28(36-2)16-24(25)26)37-19-21-7-4-3-5-8-21/h3-18,32H,19H2,1-2H3
InChIKeyPZAZYCCMMOILTO-UHFFFAOYSA-N
MW523.61 g/mol
LogP6.32
Rot. Bonds7

About 2-(5-methoxy-6-phenylmethoxy-1H-indol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine

2-(5-methoxy-6-phenylmethoxy-1H-indol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine (PubChem CID 22477397) has the molecular formula C30H25N3O4S and a molecular weight of 523.61 g/mol. Its IUPAC name is 2-(5-methoxy-6-phenylmethoxy-1H-indol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name2-(5-methoxy-6-phenylmethoxy-1H-indol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
PubChem CID22477397
Molecular FormulaC30H25N3O4S
Molecular Weight523.61 g/mol
Exact Mass523.16
IUPAC Name2-(5-methoxy-6-phenylmethoxy-1H-indol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
SMILESCOc1cc2c(-c3cc4cccnc4n3S(=O)(=O)c3ccc(C)cc3)c[nH]c2cc1OCc1ccccc1
InChIInChI=1S/C30H25N3O4S/c1-20-10-12-23(13-11-20)38(34,35)33-27(15-22-9-6-14-31-30(22)33)25-18-32-26-17-29(28(36-2)16-24(25)26)37-19-21-7-4-3-5-8-21/h3-18,32H,19H2,1-2H3
InChIKeyPZAZYCCMMOILTO-UHFFFAOYSA-N
XLogP6.32
TPSA86.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.61
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(5-methoxy-6-phenylmethoxy-1H-indol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
The IUPAC name of 2-(5-methoxy-6-phenylmethoxy-1H-indol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine (CID 22477397) is 2-(5-methoxy-6-phenylmethoxy-1H-indol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine.
What is the SMILES notation for 2-(5-methoxy-6-phenylmethoxy-1H-indol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
The canonical SMILES for 2-(5-methoxy-6-phenylmethoxy-1H-indol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine is COc1cc2c(-c3cc4cccnc4n3S(=O)(=O)c3ccc(C)cc3)c[nH]c2cc1OCc1ccccc1.
What is the InChIKey of 2-(5-methoxy-6-phenylmethoxy-1H-indol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
The InChIKey is PZAZYCCMMOILTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N3O4S/c1-20-10-12-23(13-11-20)38(34,35)33-27(15-22-9-6-14-31-30(22)33)25-18-32-26-17-29(28(36-2)16-24(25)26)37-19-21-7-4-3-5-8-21/h3-18,32H,19H2,1-2H3.
What are the key properties of 2-(5-methoxy-6-phenylmethoxy-1H-indol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
2-(5-methoxy-6-phenylmethoxy-1H-indol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine has a molecular weight of 523.61 g/mol, XLogP of 6.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methoxy-6-phenylmethoxy-1H-indol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine is sourced from PubChem (CID 22477397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).