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

C23H26N2O — CID 161287034

IUPAC2-methyl-4-[(7-methyl-4,9a-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-5-propan-2-ylcyclohexa-2,5-dien-1-one
SMILESCC1=CC(CC2=NCCC3=c4ccc(C)cc4=NC23)C(C(C)C)=CC1=O
InChIInChI=1S/C23H26N2O/c1-13(2)19-12-22(26)15(4)10-16(19)11-21-23-18(7-8-24-21)17-6-5-14(3)9-20(17)25-23/h5-6,9-10,12-13,16,23H,7-8,11H2,1-4H3
InChIKeyLDWGOVNZMOVXIO-UHFFFAOYSA-N
MW346.47 g/mol
LogP3.11
Rot. Bonds3

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

2-methyl-4-[(7-methyl-4,9a-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-5-propan-2-ylcyclohexa-2,5-dien-1-one (PubChem CID 161287034) has the molecular formula C23H26N2O and a molecular weight of 346.47 g/mol. Its IUPAC name is 2-methyl-4-[(7-methyl-4,9a-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-5-propan-2-ylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2-methyl-4-[(7-methyl-4,9a-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-5-propan-2-ylcyclohexa-2,5-dien-1-one
PubChem CID161287034
Molecular FormulaC23H26N2O
Molecular Weight346.47 g/mol
Exact Mass346.20
IUPAC Name2-methyl-4-[(7-methyl-4,9a-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-5-propan-2-ylcyclohexa-2,5-dien-1-one
SMILESCC1=CC(CC2=NCCC3=c4ccc(C)cc4=NC23)C(C(C)C)=CC1=O
InChIInChI=1S/C23H26N2O/c1-13(2)19-12-22(26)15(4)10-16(19)11-21-23-18(7-8-24-21)17-6-5-14(3)9-20(17)25-23/h5-6,9-10,12-13,16,23H,7-8,11H2,1-4H3
InChIKeyLDWGOVNZMOVXIO-UHFFFAOYSA-N
XLogP3.11
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(7-methyl-4,9a-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-5-propan-2-ylcyclohexa-2,5-dien-1-one?
The IUPAC name of 2-methyl-4-[(7-methyl-4,9a-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-5-propan-2-ylcyclohexa-2,5-dien-1-one (CID 161287034) is 2-methyl-4-[(7-methyl-4,9a-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-5-propan-2-ylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2-methyl-4-[(7-methyl-4,9a-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-5-propan-2-ylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 2-methyl-4-[(7-methyl-4,9a-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-5-propan-2-ylcyclohexa-2,5-dien-1-one is CC1=CC(CC2=NCCC3=c4ccc(C)cc4=NC23)C(C(C)C)=CC1=O.
What is the InChIKey of 2-methyl-4-[(7-methyl-4,9a-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-5-propan-2-ylcyclohexa-2,5-dien-1-one?
The InChIKey is LDWGOVNZMOVXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O/c1-13(2)19-12-22(26)15(4)10-16(19)11-21-23-18(7-8-24-21)17-6-5-14(3)9-20(17)25-23/h5-6,9-10,12-13,16,23H,7-8,11H2,1-4H3.
What are the key properties of 2-methyl-4-[(7-methyl-4,9a-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-5-propan-2-ylcyclohexa-2,5-dien-1-one?
2-methyl-4-[(7-methyl-4,9a-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-5-propan-2-ylcyclohexa-2,5-dien-1-one has a molecular weight of 346.47 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(7-methyl-4,9a-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-5-propan-2-ylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 161287034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).