3-(4-methoxy-9H-pyrido[3,4-b]indol-1-yl)-1-(9H-pyrido[3,4-b]indol-1-yl)propan-1-ol

C26H22N4O2 — CID 46184322

IUPAC3-(4-methoxy-9H-pyrido[3,4-b]indol-1-yl)-1-(9H-pyrido[3,4-b]indol-1-yl)propan-1-ol
SMILESCOc1cnc(CCC(O)c2nccc3c2[nH]c2ccccc23)c2[nH]c3ccccc3c12
InChIInChI=1S/C26H22N4O2/c1-32-22-14-28-20(25-23(22)17-7-3-5-9-19(17)30-25)10-11-21(31)26-24-16(12-13-27-26)15-6-2-4-8-18(15)29-24/h2-9,12-14,21,29-31H,10-11H2,1H3
InChIKeyGTZRIYMZERYQDX-UHFFFAOYSA-N
MW422.49 g/mol
LogP5.42
Rot. Bonds5

About 3-(4-methoxy-9H-pyrido[3,4-b]indol-1-yl)-1-(9H-pyrido[3,4-b]indol-1-yl)propan-1-ol

3-(4-methoxy-9H-pyrido[3,4-b]indol-1-yl)-1-(9H-pyrido[3,4-b]indol-1-yl)propan-1-ol (PubChem CID 46184322) has the molecular formula C26H22N4O2 and a molecular weight of 422.49 g/mol. Its IUPAC name is 3-(4-methoxy-9H-pyrido[3,4-b]indol-1-yl)-1-(9H-pyrido[3,4-b]indol-1-yl)propan-1-ol.

Molecular Properties

Compound Name3-(4-methoxy-9H-pyrido[3,4-b]indol-1-yl)-1-(9H-pyrido[3,4-b]indol-1-yl)propan-1-ol
PubChem CID46184322
Molecular FormulaC26H22N4O2
Molecular Weight422.49 g/mol
Exact Mass422.17
IUPAC Name3-(4-methoxy-9H-pyrido[3,4-b]indol-1-yl)-1-(9H-pyrido[3,4-b]indol-1-yl)propan-1-ol
SMILESCOc1cnc(CCC(O)c2nccc3c2[nH]c2ccccc23)c2[nH]c3ccccc3c12
InChIInChI=1S/C26H22N4O2/c1-32-22-14-28-20(25-23(22)17-7-3-5-9-19(17)30-25)10-11-21(31)26-24-16(12-13-27-26)15-6-2-4-8-18(15)29-24/h2-9,12-14,21,29-31H,10-11H2,1H3
InChIKeyGTZRIYMZERYQDX-UHFFFAOYSA-N
XLogP5.42
TPSA86.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.49
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxy-9H-pyrido[3,4-b]indol-1-yl)-1-(9H-pyrido[3,4-b]indol-1-yl)propan-1-ol?
The IUPAC name of 3-(4-methoxy-9H-pyrido[3,4-b]indol-1-yl)-1-(9H-pyrido[3,4-b]indol-1-yl)propan-1-ol (CID 46184322) is 3-(4-methoxy-9H-pyrido[3,4-b]indol-1-yl)-1-(9H-pyrido[3,4-b]indol-1-yl)propan-1-ol.
What is the SMILES notation for 3-(4-methoxy-9H-pyrido[3,4-b]indol-1-yl)-1-(9H-pyrido[3,4-b]indol-1-yl)propan-1-ol?
The canonical SMILES for 3-(4-methoxy-9H-pyrido[3,4-b]indol-1-yl)-1-(9H-pyrido[3,4-b]indol-1-yl)propan-1-ol is COc1cnc(CCC(O)c2nccc3c2[nH]c2ccccc23)c2[nH]c3ccccc3c12.
What is the InChIKey of 3-(4-methoxy-9H-pyrido[3,4-b]indol-1-yl)-1-(9H-pyrido[3,4-b]indol-1-yl)propan-1-ol?
The InChIKey is GTZRIYMZERYQDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O2/c1-32-22-14-28-20(25-23(22)17-7-3-5-9-19(17)30-25)10-11-21(31)26-24-16(12-13-27-26)15-6-2-4-8-18(15)29-24/h2-9,12-14,21,29-31H,10-11H2,1H3.
What are the key properties of 3-(4-methoxy-9H-pyrido[3,4-b]indol-1-yl)-1-(9H-pyrido[3,4-b]indol-1-yl)propan-1-ol?
3-(4-methoxy-9H-pyrido[3,4-b]indol-1-yl)-1-(9H-pyrido[3,4-b]indol-1-yl)propan-1-ol has a molecular weight of 422.49 g/mol, XLogP of 5.42, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxy-9H-pyrido[3,4-b]indol-1-yl)-1-(9H-pyrido[3,4-b]indol-1-yl)propan-1-ol is sourced from PubChem (CID 46184322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).