5-(6-methoxy-3-pyridin-3-yl-9H-pyrido[3,4-b]indol-5-yl)-N,N-dimethyl-2-[[5-(1-methylindol-5-yl)-3-pyridin-3-yl-9H-pyrido[3,4-b]indol-1-yl]oxymethyl]aniline

C51H40N8O2 — CID 123208931

IUPAC5-(6-methoxy-3-pyridin-3-yl-9H-pyrido[3,4-b]indol-5-yl)-N,N-dimethyl-2-[[5-(1-methylindol-5-yl)-3-pyridin-3-yl-9H-pyrido[3,4-b]indol-1-yl]oxymethyl]aniline
SMILESCOc1ccc2[nH]c3cnc(-c4cccnc4)cc3c2c1-c1ccc(COc2nc(-c3cccnc3)cc3c2[nH]c2cccc(-c4ccc5c(ccn5C)c4)c23)c(N(C)C)c1
InChIInChI=1S/C51H40N8O2/c1-58(2)45-23-32(47-46(60-4)17-15-40-49(47)37-24-41(54-28-43(37)55-40)33-8-6-19-52-26-33)12-13-35(45)29-61-51-50-38(25-42(57-51)34-9-7-20-53-27-34)48-36(10-5-11-39(48)56-50)30-14-16-44-31(22-30)18-21-59(44)3/h5-28,55-56H,29H2,1-4H3
InChIKeyIQNGVINVFSSVJU-UHFFFAOYSA-N
MW796.94 g/mol
LogP11.35
Rot. Bonds9

About 5-(6-methoxy-3-pyridin-3-yl-9H-pyrido[3,4-b]indol-5-yl)-N,N-dimethyl-2-[[5-(1-methylindol-5-yl)-3-pyridin-3-yl-9H-pyrido[3,4-b]indol-1-yl]oxymethyl]aniline

5-(6-methoxy-3-pyridin-3-yl-9H-pyrido[3,4-b]indol-5-yl)-N,N-dimethyl-2-[[5-(1-methylindol-5-yl)-3-pyridin-3-yl-9H-pyrido[3,4-b]indol-1-yl]oxymethyl]aniline (PubChem CID 123208931) has the molecular formula C51H40N8O2 and a molecular weight of 796.94 g/mol. Its IUPAC name is 5-(6-methoxy-3-pyridin-3-yl-9H-pyrido[3,4-b]indol-5-yl)-N,N-dimethyl-2-[[5-(1-methylindol-5-yl)-3-pyridin-3-yl-9H-pyrido[3,4-b]indol-1-yl]oxymethyl]aniline.

Molecular Properties

Compound Name5-(6-methoxy-3-pyridin-3-yl-9H-pyrido[3,4-b]indol-5-yl)-N,N-dimethyl-2-[[5-(1-methylindol-5-yl)-3-pyridin-3-yl-9H-pyrido[3,4-b]indol-1-yl]oxymethyl]aniline
PubChem CID123208931
Molecular FormulaC51H40N8O2
Molecular Weight796.94 g/mol
Exact Mass796.33
IUPAC Name5-(6-methoxy-3-pyridin-3-yl-9H-pyrido[3,4-b]indol-5-yl)-N,N-dimethyl-2-[[5-(1-methylindol-5-yl)-3-pyridin-3-yl-9H-pyrido[3,4-b]indol-1-yl]oxymethyl]aniline
SMILESCOc1ccc2[nH]c3cnc(-c4cccnc4)cc3c2c1-c1ccc(COc2nc(-c3cccnc3)cc3c2[nH]c2cccc(-c4ccc5c(ccn5C)c4)c23)c(N(C)C)c1
InChIInChI=1S/C51H40N8O2/c1-58(2)45-23-32(47-46(60-4)17-15-40-49(47)37-24-41(54-28-43(37)55-40)33-8-6-19-52-26-33)12-13-35(45)29-61-51-50-38(25-42(57-51)34-9-7-20-53-27-34)48-36(10-5-11-39(48)56-50)30-14-16-44-31(22-30)18-21-59(44)3/h5-28,55-56H,29H2,1-4H3
InChIKeyIQNGVINVFSSVJU-UHFFFAOYSA-N
XLogP11.35
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.94
LogP ≤ 511.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-(6-methoxy-3-pyridin-3-yl-9H-pyrido[3,4-b]indol-5-yl)-N,N-dimethyl-2-[[5-(1-methylindol-5-yl)-3-pyridin-3-yl-9H-pyrido[3,4-b]indol-1-yl]oxymethyl]aniline with MolForge

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Related Compounds

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CID 71541
Ditercalinium
CID 3119
methanesulfonate;10-methoxy-2-[3-[4-[1-[2-(10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl)ethyl]piperidin-4-yl]piperidin-1-yl]propyl]-7H-pyrido[4,3-c]carbazol-2-ium
CID 14058282
1,3-DI[[[10-Methoxy-7H-pyrido[4,3-C]carbazol-2-iumyl]-ethyl]-piperidin-4-YL]-propane
CID 2938
7H-Pyrido(4,3-c)carbazolium, 2,2'-(1,3-propanediylbis(4,1-piperidinediyl-2,1-ethanediyl))bis(10-methoxy-, dichloride
CID 150817
10-methoxy-3-[2-[4-[1-[2-(10-methoxy-7H-pyrido[3,4-c]carbazol-3-ium-3-yl)ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-7H-pyrido[3,4-c]carbazol-3-ium dichloride
CID 15921312
10-methoxy-2-[10-(10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl)decyl]-7H-pyrido[4,3-c]carbazol-2-ium dibromide
CID 21122955
9-methoxy-2-[2-[4-[1-[2-(9-methoxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium dichloride
CID 44276451
1-[4-[1-[2-hydroxy-3-(10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl)propyl]piperidin-4-yl]piperidin-1-yl]-3-(10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl)propan-2-ol dichloride
CID 44276525
N,N'-bis[2-(10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl)ethyl]-N,N'-dimethylpentane-1,5-diamine dichloride
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CID 636885
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CID 102599342

Frequently Asked Questions

What is the IUPAC name of 5-(6-methoxy-3-pyridin-3-yl-9H-pyrido[3,4-b]indol-5-yl)-N,N-dimethyl-2-[[5-(1-methylindol-5-yl)-3-pyridin-3-yl-9H-pyrido[3,4-b]indol-1-yl]oxymethyl]aniline?
The IUPAC name of 5-(6-methoxy-3-pyridin-3-yl-9H-pyrido[3,4-b]indol-5-yl)-N,N-dimethyl-2-[[5-(1-methylindol-5-yl)-3-pyridin-3-yl-9H-pyrido[3,4-b]indol-1-yl]oxymethyl]aniline (CID 123208931) is 5-(6-methoxy-3-pyridin-3-yl-9H-pyrido[3,4-b]indol-5-yl)-N,N-dimethyl-2-[[5-(1-methylindol-5-yl)-3-pyridin-3-yl-9H-pyrido[3,4-b]indol-1-yl]oxymethyl]aniline.
What is the SMILES notation for 5-(6-methoxy-3-pyridin-3-yl-9H-pyrido[3,4-b]indol-5-yl)-N,N-dimethyl-2-[[5-(1-methylindol-5-yl)-3-pyridin-3-yl-9H-pyrido[3,4-b]indol-1-yl]oxymethyl]aniline?
The canonical SMILES for 5-(6-methoxy-3-pyridin-3-yl-9H-pyrido[3,4-b]indol-5-yl)-N,N-dimethyl-2-[[5-(1-methylindol-5-yl)-3-pyridin-3-yl-9H-pyrido[3,4-b]indol-1-yl]oxymethyl]aniline is COc1ccc2[nH]c3cnc(-c4cccnc4)cc3c2c1-c1ccc(COc2nc(-c3cccnc3)cc3c2[nH]c2cccc(-c4ccc5c(ccn5C)c4)c23)c(N(C)C)c1.
What is the InChIKey of 5-(6-methoxy-3-pyridin-3-yl-9H-pyrido[3,4-b]indol-5-yl)-N,N-dimethyl-2-[[5-(1-methylindol-5-yl)-3-pyridin-3-yl-9H-pyrido[3,4-b]indol-1-yl]oxymethyl]aniline?
The InChIKey is IQNGVINVFSSVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H40N8O2/c1-58(2)45-23-32(47-46(60-4)17-15-40-49(47)37-24-41(54-28-43(37)55-40)33-8-6-19-52-26-33)12-13-35(45)29-61-51-50-38(25-42(57-51)34-9-7-20-53-27-34)48-36(10-5-11-39(48)56-50)30-14-16-44-31(22-30)18-21-59(44)3/h5-28,55-56H,29H2,1-4H3.
What are the key properties of 5-(6-methoxy-3-pyridin-3-yl-9H-pyrido[3,4-b]indol-5-yl)-N,N-dimethyl-2-[[5-(1-methylindol-5-yl)-3-pyridin-3-yl-9H-pyrido[3,4-b]indol-1-yl]oxymethyl]aniline?
5-(6-methoxy-3-pyridin-3-yl-9H-pyrido[3,4-b]indol-5-yl)-N,N-dimethyl-2-[[5-(1-methylindol-5-yl)-3-pyridin-3-yl-9H-pyrido[3,4-b]indol-1-yl]oxymethyl]aniline has a molecular weight of 796.94 g/mol, XLogP of 11.35, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-methoxy-3-pyridin-3-yl-9H-pyrido[3,4-b]indol-5-yl)-N,N-dimethyl-2-[[5-(1-methylindol-5-yl)-3-pyridin-3-yl-9H-pyrido[3,4-b]indol-1-yl]oxymethyl]aniline is sourced from PubChem (CID 123208931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).