3,5-dimethyl-4-[2-methyl-4-(3-propan-2-yloxyphenyl)-1H-pyrrolo[3,2-c]pyridin-6-yl]-1,2-oxazole

C22H23N3O2 — CID 134806448

IUPAC3,5-dimethyl-4-[2-methyl-4-(3-propan-2-yloxyphenyl)-1H-pyrrolo[3,2-c]pyridin-6-yl]-1,2-oxazole
SMILESCc1cc2c(-c3cccc(OC(C)C)c3)nc(-c3c(C)noc3C)cc2[nH]1
InChIInChI=1S/C22H23N3O2/c1-12(2)26-17-8-6-7-16(10-17)22-18-9-13(3)23-19(18)11-20(24-22)21-14(4)25-27-15(21)5/h6-12,23H,1-5H3
InChIKeyOIXOKPZQFHHILQ-UHFFFAOYSA-N
MW361.45 g/mol
LogP5.60
Rot. Bonds4

About 3,5-dimethyl-4-[2-methyl-4-(3-propan-2-yloxyphenyl)-1H-pyrrolo[3,2-c]pyridin-6-yl]-1,2-oxazole

3,5-dimethyl-4-[2-methyl-4-(3-propan-2-yloxyphenyl)-1H-pyrrolo[3,2-c]pyridin-6-yl]-1,2-oxazole (PubChem CID 134806448) has the molecular formula C22H23N3O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is 3,5-dimethyl-4-[2-methyl-4-(3-propan-2-yloxyphenyl)-1H-pyrrolo[3,2-c]pyridin-6-yl]-1,2-oxazole.

Molecular Properties

Compound Name3,5-dimethyl-4-[2-methyl-4-(3-propan-2-yloxyphenyl)-1H-pyrrolo[3,2-c]pyridin-6-yl]-1,2-oxazole
PubChem CID134806448
Molecular FormulaC22H23N3O2
Molecular Weight361.45 g/mol
Exact Mass361.18
IUPAC Name3,5-dimethyl-4-[2-methyl-4-(3-propan-2-yloxyphenyl)-1H-pyrrolo[3,2-c]pyridin-6-yl]-1,2-oxazole
SMILESCc1cc2c(-c3cccc(OC(C)C)c3)nc(-c3c(C)noc3C)cc2[nH]1
InChIInChI=1S/C22H23N3O2/c1-12(2)26-17-8-6-7-16(10-17)22-18-9-13(3)23-19(18)11-20(24-22)21-14(4)25-27-15(21)5/h6-12,23H,1-5H3
InChIKeyOIXOKPZQFHHILQ-UHFFFAOYSA-N
XLogP5.60
TPSA63.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.45
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[2-methyl-4-(3-propan-2-yloxyphenyl)-1H-pyrrolo[3,2-c]pyridin-6-yl]-1,2-oxazole?
The IUPAC name of 3,5-dimethyl-4-[2-methyl-4-(3-propan-2-yloxyphenyl)-1H-pyrrolo[3,2-c]pyridin-6-yl]-1,2-oxazole (CID 134806448) is 3,5-dimethyl-4-[2-methyl-4-(3-propan-2-yloxyphenyl)-1H-pyrrolo[3,2-c]pyridin-6-yl]-1,2-oxazole.
What is the SMILES notation for 3,5-dimethyl-4-[2-methyl-4-(3-propan-2-yloxyphenyl)-1H-pyrrolo[3,2-c]pyridin-6-yl]-1,2-oxazole?
The canonical SMILES for 3,5-dimethyl-4-[2-methyl-4-(3-propan-2-yloxyphenyl)-1H-pyrrolo[3,2-c]pyridin-6-yl]-1,2-oxazole is Cc1cc2c(-c3cccc(OC(C)C)c3)nc(-c3c(C)noc3C)cc2[nH]1.
What is the InChIKey of 3,5-dimethyl-4-[2-methyl-4-(3-propan-2-yloxyphenyl)-1H-pyrrolo[3,2-c]pyridin-6-yl]-1,2-oxazole?
The InChIKey is OIXOKPZQFHHILQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2/c1-12(2)26-17-8-6-7-16(10-17)22-18-9-13(3)23-19(18)11-20(24-22)21-14(4)25-27-15(21)5/h6-12,23H,1-5H3.
What are the key properties of 3,5-dimethyl-4-[2-methyl-4-(3-propan-2-yloxyphenyl)-1H-pyrrolo[3,2-c]pyridin-6-yl]-1,2-oxazole?
3,5-dimethyl-4-[2-methyl-4-(3-propan-2-yloxyphenyl)-1H-pyrrolo[3,2-c]pyridin-6-yl]-1,2-oxazole has a molecular weight of 361.45 g/mol, XLogP of 5.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[2-methyl-4-(3-propan-2-yloxyphenyl)-1H-pyrrolo[3,2-c]pyridin-6-yl]-1,2-oxazole is sourced from PubChem (CID 134806448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).