1-[3-(1-methyl-9H-pyrido[3,4-b]indol-6-yl)phenyl]ethanol;1-[3-(1-methyl-9H-pyrido[3,4-b]indol-6-yl)phenyl]ethanone

C40H34N4O2 — CID 67516574

IUPAC1-[3-(1-methyl-9H-pyrido[3,4-b]indol-6-yl)phenyl]ethanol;1-[3-(1-methyl-9H-pyrido[3,4-b]indol-6-yl)phenyl]ethanone
SMILESCC(=O)c1cccc(-c2ccc3[nH]c4c(C)nccc4c3c2)c1.Cc1nccc2c1[nH]c1ccc(-c3cccc(C(C)O)c3)cc12
InChIInChI=1S/C20H18N2O.C20H16N2O/c2*1-12-20-17(8-9-21-12)18-11-16(6-7-19(18)22-20)15-5-3-4-14(10-15)13(2)23/h3-11,13,22-23H,1-2H3;3-11,22H,1-2H3
InChIKeyJWZFCTFMDCWCBI-UHFFFAOYSA-N
MW602.74 g/mol
LogP9.64
Rot. Bonds4

About 1-[3-(1-methyl-9H-pyrido[3,4-b]indol-6-yl)phenyl]ethanol;1-[3-(1-methyl-9H-pyrido[3,4-b]indol-6-yl)phenyl]ethanone

1-[3-(1-methyl-9H-pyrido[3,4-b]indol-6-yl)phenyl]ethanol;1-[3-(1-methyl-9H-pyrido[3,4-b]indol-6-yl)phenyl]ethanone (PubChem CID 67516574) has the molecular formula C40H34N4O2 and a molecular weight of 602.74 g/mol. Its IUPAC name is 1-[3-(1-methyl-9H-pyrido[3,4-b]indol-6-yl)phenyl]ethanol;1-[3-(1-methyl-9H-pyrido[3,4-b]indol-6-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-(1-methyl-9H-pyrido[3,4-b]indol-6-yl)phenyl]ethanol;1-[3-(1-methyl-9H-pyrido[3,4-b]indol-6-yl)phenyl]ethanone
PubChem CID67516574
Molecular FormulaC40H34N4O2
Molecular Weight602.74 g/mol
Exact Mass602.27
IUPAC Name1-[3-(1-methyl-9H-pyrido[3,4-b]indol-6-yl)phenyl]ethanol;1-[3-(1-methyl-9H-pyrido[3,4-b]indol-6-yl)phenyl]ethanone
SMILESCC(=O)c1cccc(-c2ccc3[nH]c4c(C)nccc4c3c2)c1.Cc1nccc2c1[nH]c1ccc(-c3cccc(C(C)O)c3)cc12
InChIInChI=1S/C20H18N2O.C20H16N2O/c2*1-12-20-17(8-9-21-12)18-11-16(6-7-19(18)22-20)15-5-3-4-14(10-15)13(2)23/h3-11,13,22-23H,1-2H3;3-11,22H,1-2H3
InChIKeyJWZFCTFMDCWCBI-UHFFFAOYSA-N
XLogP9.64
TPSA94.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.74
LogP ≤ 59.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-methyl-9H-pyrido[3,4-b]indol-6-yl)phenyl]ethanol;1-[3-(1-methyl-9H-pyrido[3,4-b]indol-6-yl)phenyl]ethanone?
The IUPAC name of 1-[3-(1-methyl-9H-pyrido[3,4-b]indol-6-yl)phenyl]ethanol;1-[3-(1-methyl-9H-pyrido[3,4-b]indol-6-yl)phenyl]ethanone (CID 67516574) is 1-[3-(1-methyl-9H-pyrido[3,4-b]indol-6-yl)phenyl]ethanol;1-[3-(1-methyl-9H-pyrido[3,4-b]indol-6-yl)phenyl]ethanone.
What is the SMILES notation for 1-[3-(1-methyl-9H-pyrido[3,4-b]indol-6-yl)phenyl]ethanol;1-[3-(1-methyl-9H-pyrido[3,4-b]indol-6-yl)phenyl]ethanone?
The canonical SMILES for 1-[3-(1-methyl-9H-pyrido[3,4-b]indol-6-yl)phenyl]ethanol;1-[3-(1-methyl-9H-pyrido[3,4-b]indol-6-yl)phenyl]ethanone is CC(=O)c1cccc(-c2ccc3[nH]c4c(C)nccc4c3c2)c1.Cc1nccc2c1[nH]c1ccc(-c3cccc(C(C)O)c3)cc12.
What is the InChIKey of 1-[3-(1-methyl-9H-pyrido[3,4-b]indol-6-yl)phenyl]ethanol;1-[3-(1-methyl-9H-pyrido[3,4-b]indol-6-yl)phenyl]ethanone?
The InChIKey is JWZFCTFMDCWCBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O.C20H16N2O/c2*1-12-20-17(8-9-21-12)18-11-16(6-7-19(18)22-20)15-5-3-4-14(10-15)13(2)23/h3-11,13,22-23H,1-2H3;3-11,22H,1-2H3.
What are the key properties of 1-[3-(1-methyl-9H-pyrido[3,4-b]indol-6-yl)phenyl]ethanol;1-[3-(1-methyl-9H-pyrido[3,4-b]indol-6-yl)phenyl]ethanone?
1-[3-(1-methyl-9H-pyrido[3,4-b]indol-6-yl)phenyl]ethanol;1-[3-(1-methyl-9H-pyrido[3,4-b]indol-6-yl)phenyl]ethanone has a molecular weight of 602.74 g/mol, XLogP of 9.64, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-methyl-9H-pyrido[3,4-b]indol-6-yl)phenyl]ethanol;1-[3-(1-methyl-9H-pyrido[3,4-b]indol-6-yl)phenyl]ethanone is sourced from PubChem (CID 67516574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).