7-methoxy-1-[3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-2-(4-methoxy-3-phenoxyphenyl)propyl]-4,9-dihydro-3H-pyrido[3,4-b]indole

About 7-methoxy-1-[3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-2-(4-methoxy-3-phenoxyphenyl)propyl]-4,9-dihydro-3H-pyrido[3,4-b]indole

7-methoxy-1-[3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-2-(4-methoxy-3-phenoxyphenyl)propyl]-4,9-dihydro-3H-pyrido[3,4-b]indole (PubChem CID 166963842) has the molecular formula C40H38N4O4 and a molecular weight of 638.77 g/mol. Its IUPAC name is 7-methoxy-1-[3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-2-(4-methoxy-3-phenoxyphenyl)propyl]-4,9-dihydro-3H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name	7-methoxy-1-[3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-2-(4-methoxy-3-phenoxyphenyl)propyl]-4,9-dihydro-3H-pyrido[3,4-b]indole
PubChem CID	166963842
Molecular Formula	C40H38N4O4
Molecular Weight	638.77 g/mol
Exact Mass	638.29
IUPAC Name	7-methoxy-1-[3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-2-(4-methoxy-3-phenoxyphenyl)propyl]-4,9-dihydro-3H-pyrido[3,4-b]indole
SMILES	COc1ccc2c3c([nH]c2c1)C(CC(CC1=NCCc2c1[nH]c1cc(OC)ccc21)c1ccc(OC)c(Oc2ccccc2)c1)=NCC3
InChI	InChI=1S/C40H38N4O4/c1-45-27-10-12-29-31-15-17-41-35(39(31)43-33(29)22-27)19-25(24-9-14-37(47-3)38(21-24)48-26-7-5-4-6-8-26)20-36-40-32(16-18-42-36)30-13-11-28(46-2)23-34(30)44-40/h4-14,21-23,25,43-44H,15-20H2,1-3H3
InChIKey	PUIMTZJRJHPVHM-UHFFFAOYSA-N
XLogP	8.42
TPSA	93.22 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	10
Heavy Atoms	48
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.77
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 7-methoxy-1-[3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-2-(4-methoxy-3-phenoxyphenyl)propyl]-4,9-dihydro-3H-pyrido[3,4-b]indole?

The IUPAC name of 7-methoxy-1-[3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-2-(4-methoxy-3-phenoxyphenyl)propyl]-4,9-dihydro-3H-pyrido[3,4-b]indole (CID 166963842) is 7-methoxy-1-[3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-2-(4-methoxy-3-phenoxyphenyl)propyl]-4,9-dihydro-3H-pyrido[3,4-b]indole.

What is the SMILES notation for 7-methoxy-1-[3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-2-(4-methoxy-3-phenoxyphenyl)propyl]-4,9-dihydro-3H-pyrido[3,4-b]indole?

The canonical SMILES for 7-methoxy-1-[3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-2-(4-methoxy-3-phenoxyphenyl)propyl]-4,9-dihydro-3H-pyrido[3,4-b]indole is COc1ccc2c3c([nH]c2c1)C(CC(CC1=NCCc2c1[nH]c1cc(OC)ccc21)c1ccc(OC)c(Oc2ccccc2)c1)=NCC3.

What is the InChIKey of 7-methoxy-1-[3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-2-(4-methoxy-3-phenoxyphenyl)propyl]-4,9-dihydro-3H-pyrido[3,4-b]indole?

The InChIKey is PUIMTZJRJHPVHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38N4O4/c1-45-27-10-12-29-31-15-17-41-35(39(31)43-33(29)22-27)19-25(24-9-14-37(47-3)38(21-24)48-26-7-5-4-6-8-26)20-36-40-32(16-18-42-36)30-13-11-28(46-2)23-34(30)44-40/h4-14,21-23,25,43-44H,15-20H2,1-3H3.

What are the key properties of 7-methoxy-1-[3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-2-(4-methoxy-3-phenoxyphenyl)propyl]-4,9-dihydro-3H-pyrido[3,4-b]indole?

7-methoxy-1-[3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-2-(4-methoxy-3-phenoxyphenyl)propyl]-4,9-dihydro-3H-pyrido[3,4-b]indole has a molecular weight of 638.77 g/mol, XLogP of 8.42, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-methoxy-1-[3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-2-(4-methoxy-3-phenoxyphenyl)propyl]-4,9-dihydro-3H-pyrido[3,4-b]indole is sourced from PubChem (CID 166963842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).