4-[5-(4-methylphenyl)-1-[[(2R)-oxocan-2-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile

C29H29N3O — CID 167185405

IUPAC4-[5-(4-methylphenyl)-1-[[(2R)-oxocan-2-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile
SMILESCc1ccc(-c2nc3ccn(C[C@H]4CCCCCCO4)c3cc2-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C29H29N3O/c1-21-7-11-24(12-8-21)29-26(23-13-9-22(19-30)10-14-23)18-28-27(31-29)15-16-32(28)20-25-6-4-2-3-5-17-33-25/h7-16,18,25H,2-6,17,20H2,1H3/t25-/m1/s1
InChIKeyPEXRPMGSPQPMHE-RUZDIDTESA-N
MW435.57 g/mol
LogP6.90
Rot. Bonds4

About 4-[5-(4-methylphenyl)-1-[[(2R)-oxocan-2-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile

4-[5-(4-methylphenyl)-1-[[(2R)-oxocan-2-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile (PubChem CID 167185405) has the molecular formula C29H29N3O and a molecular weight of 435.57 g/mol. Its IUPAC name is 4-[5-(4-methylphenyl)-1-[[(2R)-oxocan-2-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-(4-methylphenyl)-1-[[(2R)-oxocan-2-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile
PubChem CID167185405
Molecular FormulaC29H29N3O
Molecular Weight435.57 g/mol
Exact Mass435.23
IUPAC Name4-[5-(4-methylphenyl)-1-[[(2R)-oxocan-2-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile
SMILESCc1ccc(-c2nc3ccn(C[C@H]4CCCCCCO4)c3cc2-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C29H29N3O/c1-21-7-11-24(12-8-21)29-26(23-13-9-22(19-30)10-14-23)18-28-27(31-29)15-16-32(28)20-25-6-4-2-3-5-17-33-25/h7-16,18,25H,2-6,17,20H2,1H3/t25-/m1/s1
InChIKeyPEXRPMGSPQPMHE-RUZDIDTESA-N
XLogP6.90
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.57
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-methylphenyl)-1-[[(2R)-oxocan-2-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile?
The IUPAC name of 4-[5-(4-methylphenyl)-1-[[(2R)-oxocan-2-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile (CID 167185405) is 4-[5-(4-methylphenyl)-1-[[(2R)-oxocan-2-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile.
What is the SMILES notation for 4-[5-(4-methylphenyl)-1-[[(2R)-oxocan-2-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile?
The canonical SMILES for 4-[5-(4-methylphenyl)-1-[[(2R)-oxocan-2-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile is Cc1ccc(-c2nc3ccn(C[C@H]4CCCCCCO4)c3cc2-c2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[5-(4-methylphenyl)-1-[[(2R)-oxocan-2-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile?
The InChIKey is PEXRPMGSPQPMHE-RUZDIDTESA-N. The full InChI is InChI=1S/C29H29N3O/c1-21-7-11-24(12-8-21)29-26(23-13-9-22(19-30)10-14-23)18-28-27(31-29)15-16-32(28)20-25-6-4-2-3-5-17-33-25/h7-16,18,25H,2-6,17,20H2,1H3/t25-/m1/s1.
What are the key properties of 4-[5-(4-methylphenyl)-1-[[(2R)-oxocan-2-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile?
4-[5-(4-methylphenyl)-1-[[(2R)-oxocan-2-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile has a molecular weight of 435.57 g/mol, XLogP of 6.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-methylphenyl)-1-[[(2R)-oxocan-2-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile is sourced from PubChem (CID 167185405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).