1-[3-[7-[[1-[2-cyclopenta-1,3-dien-1-yl-3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)propyl]-4,9-dihydro-3H-pyrido[3,4-b]indol-7-yl]oxymethoxy]-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl]-2-pyridin-4-ylpropyl]-7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indole

C63H59N9O4 — CID 170981966

About 1-[3-[7-[[1-[2-cyclopenta-1,3-dien-1-yl-3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)propyl]-4,9-dihydro-3H-pyrido[3,4-b]indol-7-yl]oxymethoxy]-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl]-2-pyridin-4-ylpropyl]-7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indole

1-[3-[7-[[1-[2-cyclopenta-1,3-dien-1-yl-3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)propyl]-4,9-dihydro-3H-pyrido[3,4-b]indol-7-yl]oxymethoxy]-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl]-2-pyridin-4-ylpropyl]-7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indole (PubChem CID 170981966) has the molecular formula C63H59N9O4 and a molecular weight of 1006.22 g/mol. Its IUPAC name is 1-[3-[7-[[1-[2-cyclopenta-1,3-dien-1-yl-3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)propyl]-4,9-dihydro-3H-pyrido[3,4-b]indol-7-yl]oxymethoxy]-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl]-2-pyridin-4-ylpropyl]-7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indole.

Molecular Properties

• Compound Name: 1-[3-[7-[[1-[2-cyclopenta-1,3-dien-1-yl-3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)propyl]-4,9-dihydro-3H-pyrido[3,4-b]indol-7-yl]oxymethoxy]-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl]-2-pyridin-4-ylpropyl]-7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indole
• PubChem CID: 170981966
• Molecular Formula: C63H59N9O4
• Molecular Weight: 1006.22 g/mol
• Exact Mass: 1005.47
• IUPAC Name: 1-[3-[7-[[1-[2-cyclopenta-1,3-dien-1-yl-3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)propyl]-4,9-dihydro-3H-pyrido[3,4-b]indol-7-yl]oxymethoxy]-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl]-2-pyridin-4-ylpropyl]-7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indole
• SMILES: COc1ccc2c3c([nH]c2c1)C(CC(CC1=NCCc2c1[nH]c1cc(OCOc4ccc5c6c([nH]c5c4)C(CC(CC4=NCCc5c4[nH]c4cc(OC)ccc54)c4ccncc4)=NCC6)ccc21)C1=CC=CC1)=NCC3
• InChI: InChI=1S/C63H59N9O4/c1-73-40-7-11-44-48-17-23-65-56(60(48)69-52(44)31-40)27-38(36-5-3-4-6-36)28-57-62-50(19-25-66-57)46-13-9-42(33-54(46)71-62)75-35-76-43-10-14-47-51-20-26-68-59(63(51)72-55(47)34-43)30-39(37-15-21-64-22-16-37)29-58-61-49(18-24-67-58)45-12-8-41(74-2)32-53(45)70-61/h3-5,7-16,21-22,31-34,38-39,69-72H,6,17-20,23-30,35H2,1-2H3
• InChIKey: BSFJOIHQDDJRTL-UHFFFAOYSA-N
• XLogP: 12.07
• TPSA: 162.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1006.22
LogP ≤ 5	12.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-[[1-[2-cyclopenta-1,3-dien-1-yl-3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)propyl]-4,9-dihydro-3H-pyrido[3,4-b]indol-7-yl]oxymethoxy]-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl]-2-pyridin-4-ylpropyl]-7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indole?

The IUPAC name of 1-[3-[7-[[1-[2-cyclopenta-1,3-dien-1-yl-3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)propyl]-4,9-dihydro-3H-pyrido[3,4-b]indol-7-yl]oxymethoxy]-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl]-2-pyridin-4-ylpropyl]-7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indole (CID 170981966) is 1-[3-[7-[[1-[2-cyclopenta-1,3-dien-1-yl-3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)propyl]-4,9-dihydro-3H-pyrido[3,4-b]indol-7-yl]oxymethoxy]-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl]-2-pyridin-4-ylpropyl]-7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indole.

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

The canonical SMILES for 1-[3-[7-[[1-[2-cyclopenta-1,3-dien-1-yl-3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)propyl]-4,9-dihydro-3H-pyrido[3,4-b]indol-7-yl]oxymethoxy]-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl]-2-pyridin-4-ylpropyl]-7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indole is COc1ccc2c3c([nH]c2c1)C(CC(CC1=NCCc2c1[nH]c1cc(OCOc4ccc5c6c([nH]c5c4)C(CC(CC4=NCCc5c4[nH]c4cc(OC)ccc54)c4ccncc4)=NCC6)ccc21)C1=CC=CC1)=NCC3.

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

The InChIKey is BSFJOIHQDDJRTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H59N9O4/c1-73-40-7-11-44-48-17-23-65-56(60(48)69-52(44)31-40)27-38(36-5-3-4-6-36)28-57-62-50(19-25-66-57)46-13-9-42(33-54(46)71-62)75-35-76-43-10-14-47-51-20-26-68-59(63(51)72-55(47)34-43)30-39(37-15-21-64-22-16-37)29-58-61-49(18-24-67-58)45-12-8-41(74-2)32-53(45)70-61/h3-5,7-16,21-22,31-34,38-39,69-72H,6,17-20,23-30,35H2,1-2H3.

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

1-[3-[7-[[1-[2-cyclopenta-1,3-dien-1-yl-3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)propyl]-4,9-dihydro-3H-pyrido[3,4-b]indol-7-yl]oxymethoxy]-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl]-2-pyridin-4-ylpropyl]-7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indole has a molecular weight of 1006.22 g/mol, XLogP of 12.07, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[7-[[1-[2-cyclopenta-1,3-dien-1-yl-3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)propyl]-4,9-dihydro-3H-pyrido[3,4-b]indol-7-yl]oxymethoxy]-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl]-2-pyridin-4-ylpropyl]-7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indole is sourced from PubChem (CID 170981966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).