1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one

C24H27N5O2 — CID 46971549

IUPAC1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one
SMILESCOc1ccc2[nH]c3c(c2c1)CN(C(=O)CCc1c(C)nc2cc(C)nn2c1C)CC3
InChIInChI=1S/C24H27N5O2/c1-14-11-23-25-15(2)18(16(3)29(23)27-14)6-8-24(30)28-10-9-22-20(13-28)19-12-17(31-4)5-7-21(19)26-22/h5,7,11-12,26H,6,8-10,13H2,1-4H3
InChIKeyFLGJIHRCEUFUNP-UHFFFAOYSA-N
MW417.51 g/mol
LogP3.66
Rot. Bonds4

About 1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one

1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one (PubChem CID 46971549) has the molecular formula C24H27N5O2 and a molecular weight of 417.51 g/mol. Its IUPAC name is 1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one.

Molecular Properties

Compound Name1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one
PubChem CID46971549
Molecular FormulaC24H27N5O2
Molecular Weight417.51 g/mol
Exact Mass417.22
IUPAC Name1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one
SMILESCOc1ccc2[nH]c3c(c2c1)CN(C(=O)CCc1c(C)nc2cc(C)nn2c1C)CC3
InChIInChI=1S/C24H27N5O2/c1-14-11-23-25-15(2)18(16(3)29(23)27-14)6-8-24(30)28-10-9-22-20(13-28)19-12-17(31-4)5-7-21(19)26-22/h5,7,11-12,26H,6,8-10,13H2,1-4H3
InChIKeyFLGJIHRCEUFUNP-UHFFFAOYSA-N
XLogP3.66
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

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CID 55931438
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CID 55465695
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1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(3-methylphenyl)ethanone
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Frequently Asked Questions

What is the IUPAC name of 1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one?
The IUPAC name of 1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one (CID 46971549) is 1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one.
What is the SMILES notation for 1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one?
The canonical SMILES for 1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one is COc1ccc2[nH]c3c(c2c1)CN(C(=O)CCc1c(C)nc2cc(C)nn2c1C)CC3.
What is the InChIKey of 1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one?
The InChIKey is FLGJIHRCEUFUNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O2/c1-14-11-23-25-15(2)18(16(3)29(23)27-14)6-8-24(30)28-10-9-22-20(13-28)19-12-17(31-4)5-7-21(19)26-22/h5,7,11-12,26H,6,8-10,13H2,1-4H3.
What are the key properties of 1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one?
1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one has a molecular weight of 417.51 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one is sourced from PubChem (CID 46971549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).