1-[4-[2-methyl-5-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-oxazol-4-yl]phenyl]-3-phenylurea

C31H25N5O4S — CID 68997056

IUPAC1-[4-[2-methyl-5-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-oxazol-4-yl]phenyl]-3-phenylurea
SMILESCc1ccc(S(=O)(=O)n2ccc3c(-c4oc(C)nc4-c4ccc(NC(=O)Nc5ccccc5)cc4)ccnc32)cc1
InChIInChI=1S/C31H25N5O4S/c1-20-8-14-25(15-9-20)41(38,39)36-19-17-27-26(16-18-32-30(27)36)29-28(33-21(2)40-29)22-10-12-24(13-11-22)35-31(37)34-23-6-4-3-5-7-23/h3-19H,1-2H3,(H2,34,35,37)
InChIKeyNIOAXVUWWWWGEV-UHFFFAOYSA-N
MW563.64 g/mol
LogP6.86
Rot. Bonds6

About 1-[4-[2-methyl-5-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-oxazol-4-yl]phenyl]-3-phenylurea

1-[4-[2-methyl-5-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-oxazol-4-yl]phenyl]-3-phenylurea (PubChem CID 68997056) has the molecular formula C31H25N5O4S and a molecular weight of 563.64 g/mol. Its IUPAC name is 1-[4-[2-methyl-5-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-oxazol-4-yl]phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[4-[2-methyl-5-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-oxazol-4-yl]phenyl]-3-phenylurea
PubChem CID68997056
Molecular FormulaC31H25N5O4S
Molecular Weight563.64 g/mol
Exact Mass563.16
IUPAC Name1-[4-[2-methyl-5-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-oxazol-4-yl]phenyl]-3-phenylurea
SMILESCc1ccc(S(=O)(=O)n2ccc3c(-c4oc(C)nc4-c4ccc(NC(=O)Nc5ccccc5)cc4)ccnc32)cc1
InChIInChI=1S/C31H25N5O4S/c1-20-8-14-25(15-9-20)41(38,39)36-19-17-27-26(16-18-32-30(27)36)29-28(33-21(2)40-29)22-10-12-24(13-11-22)35-31(37)34-23-6-4-3-5-7-23/h3-19H,1-2H3,(H2,34,35,37)
InChIKeyNIOAXVUWWWWGEV-UHFFFAOYSA-N
XLogP6.86
TPSA119.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.64
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-methyl-5-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-oxazol-4-yl]phenyl]-3-phenylurea?
The IUPAC name of 1-[4-[2-methyl-5-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-oxazol-4-yl]phenyl]-3-phenylurea (CID 68997056) is 1-[4-[2-methyl-5-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-oxazol-4-yl]phenyl]-3-phenylurea.
What is the SMILES notation for 1-[4-[2-methyl-5-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-oxazol-4-yl]phenyl]-3-phenylurea?
The canonical SMILES for 1-[4-[2-methyl-5-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-oxazol-4-yl]phenyl]-3-phenylurea is Cc1ccc(S(=O)(=O)n2ccc3c(-c4oc(C)nc4-c4ccc(NC(=O)Nc5ccccc5)cc4)ccnc32)cc1.
What is the InChIKey of 1-[4-[2-methyl-5-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-oxazol-4-yl]phenyl]-3-phenylurea?
The InChIKey is NIOAXVUWWWWGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N5O4S/c1-20-8-14-25(15-9-20)41(38,39)36-19-17-27-26(16-18-32-30(27)36)29-28(33-21(2)40-29)22-10-12-24(13-11-22)35-31(37)34-23-6-4-3-5-7-23/h3-19H,1-2H3,(H2,34,35,37).
What are the key properties of 1-[4-[2-methyl-5-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-oxazol-4-yl]phenyl]-3-phenylurea?
1-[4-[2-methyl-5-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-oxazol-4-yl]phenyl]-3-phenylurea has a molecular weight of 563.64 g/mol, XLogP of 6.86, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-methyl-5-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-oxazol-4-yl]phenyl]-3-phenylurea is sourced from PubChem (CID 68997056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).