4-hydroxy-4-[(7-methoxy-4,9a-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-5-methyl-2-propan-2-ylcyclohexa-2,5-dien-1-one

C23H26N2O3 — CID 146175596

IUPAC4-hydroxy-4-[(7-methoxy-4,9a-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-5-methyl-2-propan-2-ylcyclohexa-2,5-dien-1-one
SMILESCOc1ccc2c(c1)=NC1C(CC3(O)C=C(C(C)C)C(=O)C=C3C)=NCCC=21
InChIInChI=1S/C23H26N2O3/c1-13(2)18-11-23(27,14(3)9-21(18)26)12-20-22-17(7-8-24-20)16-6-5-15(28-4)10-19(16)25-22/h5-6,9-11,13,22,27H,7-8,12H2,1-4H3
InChIKeyRFSACOASVTYHRG-UHFFFAOYSA-N
MW378.47 g/mol
LogP1.92
Rot. Bonds4

About 4-hydroxy-4-[(7-methoxy-4,9a-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-5-methyl-2-propan-2-ylcyclohexa-2,5-dien-1-one

4-hydroxy-4-[(7-methoxy-4,9a-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-5-methyl-2-propan-2-ylcyclohexa-2,5-dien-1-one (PubChem CID 146175596) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is 4-hydroxy-4-[(7-methoxy-4,9a-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-5-methyl-2-propan-2-ylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-hydroxy-4-[(7-methoxy-4,9a-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-5-methyl-2-propan-2-ylcyclohexa-2,5-dien-1-one
PubChem CID146175596
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Name4-hydroxy-4-[(7-methoxy-4,9a-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-5-methyl-2-propan-2-ylcyclohexa-2,5-dien-1-one
SMILESCOc1ccc2c(c1)=NC1C(CC3(O)C=C(C(C)C)C(=O)C=C3C)=NCCC=21
InChIInChI=1S/C23H26N2O3/c1-13(2)18-11-23(27,14(3)9-21(18)26)12-20-22-17(7-8-24-20)16-6-5-15(28-4)10-19(16)25-22/h5-6,9-11,13,22,27H,7-8,12H2,1-4H3
InChIKeyRFSACOASVTYHRG-UHFFFAOYSA-N
XLogP1.92
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-hydroxy-4-[(7-methoxy-4,9a-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-5-methyl-2-propan-2-ylcyclohexa-2,5-dien-1-one with MolForge

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Related Compounds

4-hydroxy-6-[(7-methoxy-4,9a-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-5-methyl-2-propan-2-ylcyclohexa-2,4-dien-1-one
CID 146175591
6-[(7-methoxy-4,9a-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-5-methyl-2-propan-2-ylcyclohex-2-ene-1,4-dione
CID 161059540
6-[(7-methoxy-4,9a-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-2-methyl-5-propan-2-ylcyclohex-2-ene-1,4-dione
CID 156850339
6-methoxy-2-methyl-2-(2-methylpropyl)-3,4-dihydrochromen-4-ol
CID 114715296
4-hydroxy-2-methyl-6-[(7-methyl-4,9a-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-5-propan-2-ylcyclohexa-2,4-dien-1-one;4-hydroxy-2-methyl-6-[(7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-5-propan-2-ylcyclohexa-2,4-dien-1-one;5-methyl-3-[(7-methyl-4,9a-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-2-propan-2-ylbenzene-1,4-diol;5-methyl-3-[(7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-2-propan-2-ylbenzene-1,4-diol
CID 165000504
3-(4-methoxy-2-methylphenyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171961352
6-[(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-5-methyl-2-propan-2-ylcyclohex-2-ene-1,4-dione
CID 164779987
2-(6-methoxy-2-oxoindol-3-yl)acetamide
CID 69033745
6-methoxy-2-methyl-2-propan-2-yl-3,4-dihydrochromen-4-ol
CID 114715446
(1R)-7-methoxy-1-methyl-3,4-dihydro-1H-naphthalen-2-one
CID 86306624
4-(2,5-dimethoxyphenyl)sulfanylcyclohexan-1-one
CID 117034504
1-ethyl-5-methoxy-1,3-dihydroinden-2-one
CID 14640419

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-[(7-methoxy-4,9a-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-5-methyl-2-propan-2-ylcyclohexa-2,5-dien-1-one?
The IUPAC name of 4-hydroxy-4-[(7-methoxy-4,9a-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-5-methyl-2-propan-2-ylcyclohexa-2,5-dien-1-one (CID 146175596) is 4-hydroxy-4-[(7-methoxy-4,9a-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-5-methyl-2-propan-2-ylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-hydroxy-4-[(7-methoxy-4,9a-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-5-methyl-2-propan-2-ylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-hydroxy-4-[(7-methoxy-4,9a-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-5-methyl-2-propan-2-ylcyclohexa-2,5-dien-1-one is COc1ccc2c(c1)=NC1C(CC3(O)C=C(C(C)C)C(=O)C=C3C)=NCCC=21.
What is the InChIKey of 4-hydroxy-4-[(7-methoxy-4,9a-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-5-methyl-2-propan-2-ylcyclohexa-2,5-dien-1-one?
The InChIKey is RFSACOASVTYHRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3/c1-13(2)18-11-23(27,14(3)9-21(18)26)12-20-22-17(7-8-24-20)16-6-5-15(28-4)10-19(16)25-22/h5-6,9-11,13,22,27H,7-8,12H2,1-4H3.
What are the key properties of 4-hydroxy-4-[(7-methoxy-4,9a-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-5-methyl-2-propan-2-ylcyclohexa-2,5-dien-1-one?
4-hydroxy-4-[(7-methoxy-4,9a-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-5-methyl-2-propan-2-ylcyclohexa-2,5-dien-1-one has a molecular weight of 378.47 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-[(7-methoxy-4,9a-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-5-methyl-2-propan-2-ylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 146175596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).