1-[3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-2-(2,3,4,5,6-pentafluorophenyl)propyl]-7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole;1-[3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-2-(2,4,5-trifluorophenyl)propyl]-7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole

C66H56F8N8O2 — CID 163474748

IUPAC1-[3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-2-(2,3,4,5,6-pentafluorophenyl)propyl]-7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole;1-[3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-2-(2,4,5-trifluorophenyl)propyl]-7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole
SMILESCOc1ccc2c3c([nH]c2c1)C(CC(CC1=NCCc2c1[nH]c1cc(C)ccc21)c1c(F)c(F)c(F)c(F)c1F)=NCC3.COc1ccc2c3c([nH]c2c1)C(CC(CC1=NCCc2c1[nH]c1cc(C)ccc21)c1cc(F)c(F)cc1F)=NCC3
InChIInChI=1S/C33H27F5N4O.C33H29F3N4O/c1-15-3-5-18-20-7-9-39-24(32(20)41-22(18)11-15)12-16(26-27(34)29(36)31(38)30(37)28(26)35)13-25-33-21(8-10-40-25)19-6-4-17(43-2)14-23(19)42-33;1-17-3-5-20-22-7-9-37-30(32(22)39-28(20)11-17)12-18(24-15-26(35)27(36)16-25(24)34)13-31-33-23(8-10-38-31)21-6-4-19(41-2)14-29(21)40-33/h3-6,11,14,16,41-42H,7-10,12-13H2,1-2H3;3-6,11,14-16,18,39-40H,7-10,12-13H2,1-2H3
InChIKeyBZNBPQTUGHSQGE-UHFFFAOYSA-N
MW1145.21 g/mol
LogP14.95
Rot. Bonds12

About 1-[3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-2-(2,3,4,5,6-pentafluorophenyl)propyl]-7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole;1-[3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-2-(2,4,5-trifluorophenyl)propyl]-7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole

1-[3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-2-(2,3,4,5,6-pentafluorophenyl)propyl]-7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole;1-[3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-2-(2,4,5-trifluorophenyl)propyl]-7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole (PubChem CID 163474748) has the molecular formula C66H56F8N8O2 and a molecular weight of 1145.21 g/mol. Its IUPAC name is 1-[3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-2-(2,3,4,5,6-pentafluorophenyl)propyl]-7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole;1-[3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-2-(2,4,5-trifluorophenyl)propyl]-7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name1-[3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-2-(2,3,4,5,6-pentafluorophenyl)propyl]-7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole;1-[3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-2-(2,4,5-trifluorophenyl)propyl]-7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole
PubChem CID163474748
Molecular FormulaC66H56F8N8O2
Molecular Weight1145.21 g/mol
Exact Mass1144.44
IUPAC Name1-[3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-2-(2,3,4,5,6-pentafluorophenyl)propyl]-7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole;1-[3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-2-(2,4,5-trifluorophenyl)propyl]-7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole
SMILESCOc1ccc2c3c([nH]c2c1)C(CC(CC1=NCCc2c1[nH]c1cc(C)ccc21)c1c(F)c(F)c(F)c(F)c1F)=NCC3.COc1ccc2c3c([nH]c2c1)C(CC(CC1=NCCc2c1[nH]c1cc(C)ccc21)c1cc(F)c(F)cc1F)=NCC3
InChIInChI=1S/C33H27F5N4O.C33H29F3N4O/c1-15-3-5-18-20-7-9-39-24(32(20)41-22(18)11-15)12-16(26-27(34)29(36)31(38)30(37)28(26)35)13-25-33-21(8-10-40-25)19-6-4-17(43-2)14-23(19)42-33;1-17-3-5-20-22-7-9-37-30(32(22)39-28(20)11-17)12-18(24-15-26(35)27(36)16-25(24)34)13-31-33-23(8-10-38-31)21-6-4-19(41-2)14-29(21)40-33/h3-6,11,14,16,41-42H,7-10,12-13H2,1-2H3;3-6,11,14-16,18,39-40H,7-10,12-13H2,1-2H3
InChIKeyBZNBPQTUGHSQGE-UHFFFAOYSA-N
XLogP14.95
TPSA131.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001145.21
LogP ≤ 514.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 1-[3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-2-(2,3,4,5,6-pentafluorophenyl)propyl]-7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole;1-[3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-2-(2,4,5-trifluorophenyl)propyl]-7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-2-(2,3,4,5,6-pentafluorophenyl)propyl]-7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole;1-[3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-2-(2,4,5-trifluorophenyl)propyl]-7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole?
The IUPAC name of 1-[3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-2-(2,3,4,5,6-pentafluorophenyl)propyl]-7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole;1-[3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-2-(2,4,5-trifluorophenyl)propyl]-7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole (CID 163474748) is 1-[3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-2-(2,3,4,5,6-pentafluorophenyl)propyl]-7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole;1-[3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-2-(2,4,5-trifluorophenyl)propyl]-7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole.
What is the SMILES notation for 1-[3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-2-(2,3,4,5,6-pentafluorophenyl)propyl]-7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole;1-[3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-2-(2,4,5-trifluorophenyl)propyl]-7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole?
The canonical SMILES for 1-[3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-2-(2,3,4,5,6-pentafluorophenyl)propyl]-7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole;1-[3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-2-(2,4,5-trifluorophenyl)propyl]-7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole is COc1ccc2c3c([nH]c2c1)C(CC(CC1=NCCc2c1[nH]c1cc(C)ccc21)c1c(F)c(F)c(F)c(F)c1F)=NCC3.COc1ccc2c3c([nH]c2c1)C(CC(CC1=NCCc2c1[nH]c1cc(C)ccc21)c1cc(F)c(F)cc1F)=NCC3.
What is the InChIKey of 1-[3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-2-(2,3,4,5,6-pentafluorophenyl)propyl]-7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole;1-[3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-2-(2,4,5-trifluorophenyl)propyl]-7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole?
The InChIKey is BZNBPQTUGHSQGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27F5N4O.C33H29F3N4O/c1-15-3-5-18-20-7-9-39-24(32(20)41-22(18)11-15)12-16(26-27(34)29(36)31(38)30(37)28(26)35)13-25-33-21(8-10-40-25)19-6-4-17(43-2)14-23(19)42-33;1-17-3-5-20-22-7-9-37-30(32(22)39-28(20)11-17)12-18(24-15-26(35)27(36)16-25(24)34)13-31-33-23(8-10-38-31)21-6-4-19(41-2)14-29(21)40-33/h3-6,11,14,16,41-42H,7-10,12-13H2,1-2H3;3-6,11,14-16,18,39-40H,7-10,12-13H2,1-2H3.
What are the key properties of 1-[3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-2-(2,3,4,5,6-pentafluorophenyl)propyl]-7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole;1-[3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-2-(2,4,5-trifluorophenyl)propyl]-7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole?
1-[3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-2-(2,3,4,5,6-pentafluorophenyl)propyl]-7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole;1-[3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-2-(2,4,5-trifluorophenyl)propyl]-7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole has a molecular weight of 1145.21 g/mol, XLogP of 14.95, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-2-(2,3,4,5,6-pentafluorophenyl)propyl]-7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole;1-[3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-2-(2,4,5-trifluorophenyl)propyl]-7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole is sourced from PubChem (CID 163474748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).