1-tert-butyl-4-[[(2S,5R)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]methyl]indole

C22H31N3O2 — CID 175958539

IUPAC1-tert-butyl-4-[[(2S,5R)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]methyl]indole
SMILESCOC1=N[C@H](C(C)C)C(OC)=N[C@H]1Cc1cccc2c1ccn2C(C)(C)C
InChIInChI=1S/C22H31N3O2/c1-14(2)19-21(27-7)23-17(20(24-19)26-6)13-15-9-8-10-18-16(15)11-12-25(18)22(3,4)5/h8-12,14,17,19H,13H2,1-7H3/t17-,19+/m0/s1
InChIKeyKFMNOOJRZSKQIM-PKOBYXMFSA-N
MW369.51 g/mol
LogP4.44
Rot. Bonds3

About 1-tert-butyl-4-[[(2S,5R)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]methyl]indole

1-tert-butyl-4-[[(2S,5R)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]methyl]indole (PubChem CID 175958539) has the molecular formula C22H31N3O2 and a molecular weight of 369.51 g/mol. Its IUPAC name is 1-tert-butyl-4-[[(2S,5R)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]methyl]indole.

Molecular Properties

Compound Name1-tert-butyl-4-[[(2S,5R)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]methyl]indole
PubChem CID175958539
Molecular FormulaC22H31N3O2
Molecular Weight369.51 g/mol
Exact Mass369.24
IUPAC Name1-tert-butyl-4-[[(2S,5R)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]methyl]indole
SMILESCOC1=N[C@H](C(C)C)C(OC)=N[C@H]1Cc1cccc2c1ccn2C(C)(C)C
InChIInChI=1S/C22H31N3O2/c1-14(2)19-21(27-7)23-17(20(24-19)26-6)13-15-9-8-10-18-16(15)11-12-25(18)22(3,4)5/h8-12,14,17,19H,13H2,1-7H3/t17-,19+/m0/s1
InChIKeyKFMNOOJRZSKQIM-PKOBYXMFSA-N
XLogP4.44
TPSA48.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-[[(2S,5R)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]methyl]indole?
The IUPAC name of 1-tert-butyl-4-[[(2S,5R)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]methyl]indole (CID 175958539) is 1-tert-butyl-4-[[(2S,5R)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]methyl]indole.
What is the SMILES notation for 1-tert-butyl-4-[[(2S,5R)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]methyl]indole?
The canonical SMILES for 1-tert-butyl-4-[[(2S,5R)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]methyl]indole is COC1=N[C@H](C(C)C)C(OC)=N[C@H]1Cc1cccc2c1ccn2C(C)(C)C.
What is the InChIKey of 1-tert-butyl-4-[[(2S,5R)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]methyl]indole?
The InChIKey is KFMNOOJRZSKQIM-PKOBYXMFSA-N. The full InChI is InChI=1S/C22H31N3O2/c1-14(2)19-21(27-7)23-17(20(24-19)26-6)13-15-9-8-10-18-16(15)11-12-25(18)22(3,4)5/h8-12,14,17,19H,13H2,1-7H3/t17-,19+/m0/s1.
What are the key properties of 1-tert-butyl-4-[[(2S,5R)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]methyl]indole?
1-tert-butyl-4-[[(2S,5R)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]methyl]indole has a molecular weight of 369.51 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-[[(2S,5R)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]methyl]indole is sourced from PubChem (CID 175958539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).