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

About 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

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 (PubChem CID 164779987) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name	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
PubChem CID	164779987
Molecular Formula	C23H26N2O3
Molecular Weight	378.47 g/mol
Exact Mass	378.19
IUPAC Name	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
SMILES	COc1ccc2c3c([nH]c2c1)C(CC1C(=O)C(C(C)C)=CC(=O)C1C)=NCC3
InChI	InChI=1S/C23H26N2O3/c1-12(2)17-11-21(26)13(3)18(23(17)27)10-20-22-16(7-8-24-20)15-6-5-14(28-4)9-19(15)25-22/h5-6,9,11-13,18,25H,7-8,10H2,1-4H3
InChIKey	UDQMQRKYCHSEAZ-UHFFFAOYSA-N
XLogP	3.90
TPSA	71.52 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	4
Heavy Atoms	28
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	378.47
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COc1ccc2c3c([nH]c2c1)C(CC1C(=O)C(C(C)C)=CC(=O)C1C)=NCC3.

What is the InChIKey of 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?

The InChIKey is UDQMQRKYCHSEAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3/c1-12(2)17-11-21(26)13(3)18(23(17)27)10-20-22-16(7-8-24-20)15-6-5-14(28-4)9-19(15)25-22/h5-6,9,11-13,18,25H,7-8,10H2,1-4H3.

What are the key properties of 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?

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 has a molecular weight of 378.47 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 164779987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).