1-methyl-2,9-dihydropyrido[3,4-b]indol-7-one;1-methyl-9H-pyrido[3,4-b]indole;bis((1-methyl-9H-pyrido[3,4-b]indol-7-yl)methanol)

C50H44N8O3 — CID 165004745

About 1-methyl-2,9-dihydropyrido[3,4-b]indol-7-one;1-methyl-9H-pyrido[3,4-b]indole;bis((1-methyl-9H-pyrido[3,4-b]indol-7-yl)methanol)

1-methyl-2,9-dihydropyrido[3,4-b]indol-7-one;1-methyl-9H-pyrido[3,4-b]indole;bis((1-methyl-9H-pyrido[3,4-b]indol-7-yl)methanol) (PubChem CID 165004745) has the molecular formula C50H44N8O3 and a molecular weight of 804.96 g/mol. Its IUPAC name is 1-methyl-2,9-dihydropyrido[3,4-b]indol-7-one;1-methyl-9H-pyrido[3,4-b]indole;bis((1-methyl-9H-pyrido[3,4-b]indol-7-yl)methanol).

Molecular Properties

• Compound Name: 1-methyl-2,9-dihydropyrido[3,4-b]indol-7-one;1-methyl-9H-pyrido[3,4-b]indole;bis((1-methyl-9H-pyrido[3,4-b]indol-7-yl)methanol)
• PubChem CID: 165004745
• Molecular Formula: C50H44N8O3
• Molecular Weight: 804.96 g/mol
• Exact Mass: 804.35
• IUPAC Name: 1-methyl-2,9-dihydropyrido[3,4-b]indol-7-one;1-methyl-9H-pyrido[3,4-b]indole;bis((1-methyl-9H-pyrido[3,4-b]indol-7-yl)methanol)
• SMILES: Cc1[nH]ccc2c1[nH]c1cc(=O)ccc12.Cc1nccc2c1[nH]c1cc(CO)ccc12.Cc1nccc2c1[nH]c1cc(CO)ccc12.Cc1nccc2c1[nH]c1ccccc12
• InChI: InChI=1S/2C13H12N2O.C12H10N2O.C12H10N2/c2*1-8-13-11(4-5-14-8)10-3-2-9(7-16)6-12(10)15-13;1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12;1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2*2-6,15-16H,7H2,1H3;2-6,13-14H,1H3;2-7,14H,1H3
• InChIKey: FSNOYNFYMXBXNR-UHFFFAOYSA-N
• XLogP: 10.38
• TPSA: 175.15 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	804.96
LogP ≤ 5	10.38
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2,9-dihydropyrido[3,4-b]indol-7-one;1-methyl-9H-pyrido[3,4-b]indole;bis((1-methyl-9H-pyrido[3,4-b]indol-7-yl)methanol)?

The IUPAC name of 1-methyl-2,9-dihydropyrido[3,4-b]indol-7-one;1-methyl-9H-pyrido[3,4-b]indole;bis((1-methyl-9H-pyrido[3,4-b]indol-7-yl)methanol) (CID 165004745) is 1-methyl-2,9-dihydropyrido[3,4-b]indol-7-one;1-methyl-9H-pyrido[3,4-b]indole;bis((1-methyl-9H-pyrido[3,4-b]indol-7-yl)methanol).

What is the SMILES notation for 1-methyl-2,9-dihydropyrido[3,4-b]indol-7-one;1-methyl-9H-pyrido[3,4-b]indole;bis((1-methyl-9H-pyrido[3,4-b]indol-7-yl)methanol)?

The canonical SMILES for 1-methyl-2,9-dihydropyrido[3,4-b]indol-7-one;1-methyl-9H-pyrido[3,4-b]indole;bis((1-methyl-9H-pyrido[3,4-b]indol-7-yl)methanol) is Cc1[nH]ccc2c1[nH]c1cc(=O)ccc12.Cc1nccc2c1[nH]c1cc(CO)ccc12.Cc1nccc2c1[nH]c1cc(CO)ccc12.Cc1nccc2c1[nH]c1ccccc12.

What is the InChIKey of 1-methyl-2,9-dihydropyrido[3,4-b]indol-7-one;1-methyl-9H-pyrido[3,4-b]indole;bis((1-methyl-9H-pyrido[3,4-b]indol-7-yl)methanol)?

The InChIKey is FSNOYNFYMXBXNR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H12N2O.C12H10N2O.C12H10N2/c2*1-8-13-11(4-5-14-8)10-3-2-9(7-16)6-12(10)15-13;1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12;1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2*2-6,15-16H,7H2,1H3;2-6,13-14H,1H3;2-7,14H,1H3.

What are the key properties of 1-methyl-2,9-dihydropyrido[3,4-b]indol-7-one;1-methyl-9H-pyrido[3,4-b]indole;bis((1-methyl-9H-pyrido[3,4-b]indol-7-yl)methanol)?

1-methyl-2,9-dihydropyrido[3,4-b]indol-7-one;1-methyl-9H-pyrido[3,4-b]indole;bis((1-methyl-9H-pyrido[3,4-b]indol-7-yl)methanol) has a molecular weight of 804.96 g/mol, XLogP of 10.38, 2 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-2,9-dihydropyrido[3,4-b]indol-7-one;1-methyl-9H-pyrido[3,4-b]indole;bis((1-methyl-9H-pyrido[3,4-b]indol-7-yl)methanol) is sourced from PubChem (CID 165004745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).