(5-hydroxy-1,2-dimethylindol-3-yl)-[2-(3-methylbutyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone

C22H27N3O3 — CID 170503579

IUPAC(5-hydroxy-1,2-dimethylindol-3-yl)-[2-(3-methylbutyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone
SMILESCc1c(C(=O)N2CCc3oc(CCC(C)C)nc3C2)c2cc(O)ccc2n1C
InChIInChI=1S/C22H27N3O3/c1-13(2)5-8-20-23-17-12-25(10-9-19(17)28-20)22(27)21-14(3)24(4)18-7-6-15(26)11-16(18)21/h6-7,11,13,26H,5,8-10,12H2,1-4H3
InChIKeyXQPLBMHXZIOKRC-UHFFFAOYSA-N
MW381.48 g/mol
LogP3.97
Rot. Bonds4

About (5-hydroxy-1,2-dimethylindol-3-yl)-[2-(3-methylbutyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone

(5-hydroxy-1,2-dimethylindol-3-yl)-[2-(3-methylbutyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone (PubChem CID 170503579) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is (5-hydroxy-1,2-dimethylindol-3-yl)-[2-(3-methylbutyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone.

Molecular Properties

Compound Name(5-hydroxy-1,2-dimethylindol-3-yl)-[2-(3-methylbutyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone
PubChem CID170503579
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name(5-hydroxy-1,2-dimethylindol-3-yl)-[2-(3-methylbutyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone
SMILESCc1c(C(=O)N2CCc3oc(CCC(C)C)nc3C2)c2cc(O)ccc2n1C
InChIInChI=1S/C22H27N3O3/c1-13(2)5-8-20-23-17-12-25(10-9-19(17)28-20)22(27)21-14(3)24(4)18-7-6-15(26)11-16(18)21/h6-7,11,13,26H,5,8-10,12H2,1-4H3
InChIKeyXQPLBMHXZIOKRC-UHFFFAOYSA-N
XLogP3.97
TPSA71.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-hydroxy-1,2-dimethylindol-3-yl)-[2-(3-methylbutyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone?
The IUPAC name of (5-hydroxy-1,2-dimethylindol-3-yl)-[2-(3-methylbutyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone (CID 170503579) is (5-hydroxy-1,2-dimethylindol-3-yl)-[2-(3-methylbutyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone.
What is the SMILES notation for (5-hydroxy-1,2-dimethylindol-3-yl)-[2-(3-methylbutyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone?
The canonical SMILES for (5-hydroxy-1,2-dimethylindol-3-yl)-[2-(3-methylbutyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone is Cc1c(C(=O)N2CCc3oc(CCC(C)C)nc3C2)c2cc(O)ccc2n1C.
What is the InChIKey of (5-hydroxy-1,2-dimethylindol-3-yl)-[2-(3-methylbutyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone?
The InChIKey is XQPLBMHXZIOKRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-13(2)5-8-20-23-17-12-25(10-9-19(17)28-20)22(27)21-14(3)24(4)18-7-6-15(26)11-16(18)21/h6-7,11,13,26H,5,8-10,12H2,1-4H3.
What are the key properties of (5-hydroxy-1,2-dimethylindol-3-yl)-[2-(3-methylbutyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone?
(5-hydroxy-1,2-dimethylindol-3-yl)-[2-(3-methylbutyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone has a molecular weight of 381.48 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-hydroxy-1,2-dimethylindol-3-yl)-[2-(3-methylbutyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone is sourced from PubChem (CID 170503579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).