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

C23H26N2O3 — CID 156850339

IUPAC6-[(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
SMILESCOc1ccc2c(c1)=NC1C(CC3C(=O)C(C)=CC(=O)C3C(C)C)=NCCC=21
InChIInChI=1S/C23H26N2O3/c1-12(2)21-17(23(27)13(3)9-20(21)26)11-19-22-16(7-8-24-19)15-6-5-14(28-4)10-18(15)25-22/h5-6,9-10,12,17,21-22H,7-8,11H2,1-4H3
InChIKeyWSBIQJXPVDBIHP-UHFFFAOYSA-N
MW378.47 g/mol
LogP2.07
Rot. Bonds4

About 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

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 (PubChem CID 156850339) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[(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
PubChem CID156850339
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Name6-[(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
SMILESCOc1ccc2c(c1)=NC1C(CC3C(=O)C(C)=CC(=O)C3C(C)C)=NCCC=21
InChIInChI=1S/C23H26N2O3/c1-12(2)21-17(23(27)13(3)9-20(21)26)11-19-22-16(7-8-24-19)15-6-5-14(28-4)10-18(15)25-22/h5-6,9-10,12,17,21-22H,7-8,11H2,1-4H3
InChIKeyWSBIQJXPVDBIHP-UHFFFAOYSA-N
XLogP2.07
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
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
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CID 18172389
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CID 70254705
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CID 18172454
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc2c(c1)=NC1C(CC3C(=O)C(C)=CC(=O)C3C(C)C)=NCCC=21.
What is the InChIKey of 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?
The InChIKey is WSBIQJXPVDBIHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3/c1-12(2)21-17(23(27)13(3)9-20(21)26)11-19-22-16(7-8-24-19)15-6-5-14(28-4)10-18(15)25-22/h5-6,9-10,12,17,21-22H,7-8,11H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 378.47 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 156850339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).