1,5-bis(4,8-dimethoxy-9H-pyrido[3,4-b]indol-1-yl)-1,5-bis(9H-pyrido[3,4-b]indol-1-yl)pentan-3-one

C53H42N8O5 — CID 150246540

IUPAC1,5-bis(4,8-dimethoxy-9H-pyrido[3,4-b]indol-1-yl)-1,5-bis(9H-pyrido[3,4-b]indol-1-yl)pentan-3-one
SMILESCOc1cccc2c1[nH]c1c(C(CC(=O)CC(c3nccc4c3[nH]c3ccccc34)c3ncc(OC)c4c3[nH]c3c(OC)cccc34)c3nccc4c3[nH]c3ccccc34)ncc(OC)c12
InChIInChI=1S/C53H42N8O5/c1-63-38-17-9-13-32-42-40(65-3)25-56-48(52(42)60-44(32)38)34(46-50-30(19-21-54-46)28-11-5-7-15-36(28)58-50)23-27(62)24-35(47-51-31(20-22-55-47)29-12-6-8-16-37(29)59-51)49-53-43(41(66-4)26-57-49)33-14-10-18-39(64-2)45(33)61-53/h5-22,25-26,34-35,58-61H,23-24H2,1-4H3
InChIKeyFYQBKIFHQQNXSY-UHFFFAOYSA-N
MW870.97 g/mol
LogP11.15
Rot. Bonds12

About 1,5-bis(4,8-dimethoxy-9H-pyrido[3,4-b]indol-1-yl)-1,5-bis(9H-pyrido[3,4-b]indol-1-yl)pentan-3-one

1,5-bis(4,8-dimethoxy-9H-pyrido[3,4-b]indol-1-yl)-1,5-bis(9H-pyrido[3,4-b]indol-1-yl)pentan-3-one (PubChem CID 150246540) has the molecular formula C53H42N8O5 and a molecular weight of 870.97 g/mol. Its IUPAC name is 1,5-bis(4,8-dimethoxy-9H-pyrido[3,4-b]indol-1-yl)-1,5-bis(9H-pyrido[3,4-b]indol-1-yl)pentan-3-one.

Molecular Properties

Compound Name1,5-bis(4,8-dimethoxy-9H-pyrido[3,4-b]indol-1-yl)-1,5-bis(9H-pyrido[3,4-b]indol-1-yl)pentan-3-one
PubChem CID150246540
Molecular FormulaC53H42N8O5
Molecular Weight870.97 g/mol
Exact Mass870.33
IUPAC Name1,5-bis(4,8-dimethoxy-9H-pyrido[3,4-b]indol-1-yl)-1,5-bis(9H-pyrido[3,4-b]indol-1-yl)pentan-3-one
SMILESCOc1cccc2c1[nH]c1c(C(CC(=O)CC(c3nccc4c3[nH]c3ccccc34)c3ncc(OC)c4c3[nH]c3c(OC)cccc34)c3nccc4c3[nH]c3ccccc34)ncc(OC)c12
InChIInChI=1S/C53H42N8O5/c1-63-38-17-9-13-32-42-40(65-3)25-56-48(52(42)60-44(32)38)34(46-50-30(19-21-54-46)28-11-5-7-15-36(28)58-50)23-27(62)24-35(47-51-31(20-22-55-47)29-12-6-8-16-37(29)59-51)49-53-43(41(66-4)26-57-49)33-14-10-18-39(64-2)45(33)61-53/h5-22,25-26,34-35,58-61H,23-24H2,1-4H3
InChIKeyFYQBKIFHQQNXSY-UHFFFAOYSA-N
XLogP11.15
TPSA168.71 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500870.97
LogP ≤ 511.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1,5-bis(4,8-dimethoxy-9H-pyrido[3,4-b]indol-1-yl)-1,5-bis(9H-pyrido[3,4-b]indol-1-yl)pentan-3-one?
The IUPAC name of 1,5-bis(4,8-dimethoxy-9H-pyrido[3,4-b]indol-1-yl)-1,5-bis(9H-pyrido[3,4-b]indol-1-yl)pentan-3-one (CID 150246540) is 1,5-bis(4,8-dimethoxy-9H-pyrido[3,4-b]indol-1-yl)-1,5-bis(9H-pyrido[3,4-b]indol-1-yl)pentan-3-one.
What is the SMILES notation for 1,5-bis(4,8-dimethoxy-9H-pyrido[3,4-b]indol-1-yl)-1,5-bis(9H-pyrido[3,4-b]indol-1-yl)pentan-3-one?
The canonical SMILES for 1,5-bis(4,8-dimethoxy-9H-pyrido[3,4-b]indol-1-yl)-1,5-bis(9H-pyrido[3,4-b]indol-1-yl)pentan-3-one is COc1cccc2c1[nH]c1c(C(CC(=O)CC(c3nccc4c3[nH]c3ccccc34)c3ncc(OC)c4c3[nH]c3c(OC)cccc34)c3nccc4c3[nH]c3ccccc34)ncc(OC)c12.
What is the InChIKey of 1,5-bis(4,8-dimethoxy-9H-pyrido[3,4-b]indol-1-yl)-1,5-bis(9H-pyrido[3,4-b]indol-1-yl)pentan-3-one?
The InChIKey is FYQBKIFHQQNXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H42N8O5/c1-63-38-17-9-13-32-42-40(65-3)25-56-48(52(42)60-44(32)38)34(46-50-30(19-21-54-46)28-11-5-7-15-36(28)58-50)23-27(62)24-35(47-51-31(20-22-55-47)29-12-6-8-16-37(29)59-51)49-53-43(41(66-4)26-57-49)33-14-10-18-39(64-2)45(33)61-53/h5-22,25-26,34-35,58-61H,23-24H2,1-4H3.
What are the key properties of 1,5-bis(4,8-dimethoxy-9H-pyrido[3,4-b]indol-1-yl)-1,5-bis(9H-pyrido[3,4-b]indol-1-yl)pentan-3-one?
1,5-bis(4,8-dimethoxy-9H-pyrido[3,4-b]indol-1-yl)-1,5-bis(9H-pyrido[3,4-b]indol-1-yl)pentan-3-one has a molecular weight of 870.97 g/mol, XLogP of 11.15, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis(4,8-dimethoxy-9H-pyrido[3,4-b]indol-1-yl)-1,5-bis(9H-pyrido[3,4-b]indol-1-yl)pentan-3-one is sourced from PubChem (CID 150246540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).