2-[4-[1-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]-2-methylpropanoic acid

C29H33N3O3 — CID 118059501

IUPAC2-[4-[1-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]-2-methylpropanoic acid
SMILESCc1noc(C)c1-c1cnc2c(-c3ccc(C(C)(C)C(=O)O)cc3)cn(CC3CCCCC3)c2c1
InChIInChI=1S/C29H33N3O3/c1-18-26(19(2)35-31-18)22-14-25-27(30-15-22)24(17-32(25)16-20-8-6-5-7-9-20)21-10-12-23(13-11-21)29(3,4)28(33)34/h10-15,17,20H,5-9,16H2,1-4H3,(H,33,34)
InChIKeyDQYLDHAJWOCDLG-UHFFFAOYSA-N
MW471.60 g/mol
LogP6.92
Rot. Bonds6

About 2-[4-[1-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]-2-methylpropanoic acid

2-[4-[1-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]-2-methylpropanoic acid (PubChem CID 118059501) has the molecular formula C29H33N3O3 and a molecular weight of 471.60 g/mol. Its IUPAC name is 2-[4-[1-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[1-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]-2-methylpropanoic acid
PubChem CID118059501
Molecular FormulaC29H33N3O3
Molecular Weight471.60 g/mol
Exact Mass471.25
IUPAC Name2-[4-[1-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]-2-methylpropanoic acid
SMILESCc1noc(C)c1-c1cnc2c(-c3ccc(C(C)(C)C(=O)O)cc3)cn(CC3CCCCC3)c2c1
InChIInChI=1S/C29H33N3O3/c1-18-26(19(2)35-31-18)22-14-25-27(30-15-22)24(17-32(25)16-20-8-6-5-7-9-20)21-10-12-23(13-11-21)29(3,4)28(33)34/h10-15,17,20H,5-9,16H2,1-4H3,(H,33,34)
InChIKeyDQYLDHAJWOCDLG-UHFFFAOYSA-N
XLogP6.92
TPSA81.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.60
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[1-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]-2-methylpropanoic acid (CID 118059501) is 2-[4-[1-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[1-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[1-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]-2-methylpropanoic acid is Cc1noc(C)c1-c1cnc2c(-c3ccc(C(C)(C)C(=O)O)cc3)cn(CC3CCCCC3)c2c1.
What is the InChIKey of 2-[4-[1-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]-2-methylpropanoic acid?
The InChIKey is DQYLDHAJWOCDLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O3/c1-18-26(19(2)35-31-18)22-14-25-27(30-15-22)24(17-32(25)16-20-8-6-5-7-9-20)21-10-12-23(13-11-21)29(3,4)28(33)34/h10-15,17,20H,5-9,16H2,1-4H3,(H,33,34).
What are the key properties of 2-[4-[1-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]-2-methylpropanoic acid?
2-[4-[1-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]-2-methylpropanoic acid has a molecular weight of 471.60 g/mol, XLogP of 6.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 118059501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).