1-thiophen-3-yl-9-[8-(1-thiophen-3-ylpyrido[3,4-b]indol-9-yl)octyl]pyrido[3,4-b]indole

C38H34N4S2 — CID 71539331

IUPAC1-thiophen-3-yl-9-[8-(1-thiophen-3-ylpyrido[3,4-b]indol-9-yl)octyl]pyrido[3,4-b]indole
SMILESc1ccc2c(c1)c1ccnc(-c3ccsc3)c1n2CCCCCCCCn1c2ccccc2c2ccnc(-c3ccsc3)c21
InChIInChI=1S/C38H34N4S2/c1(3-9-21-41-33-13-7-5-11-29(33)31-15-19-39-35(37(31)41)27-17-23-43-25-27)2-4-10-22-42-34-14-8-6-12-30(34)32-16-20-40-36(38(32)42)28-18-24-44-26-28/h5-8,11-20,23-26H,1-4,9-10,21-22H2
InChIKeyWPVCKKUVEIJHGM-UHFFFAOYSA-N
MW610.85 g/mol
LogP11.19
Rot. Bonds11

About 1-thiophen-3-yl-9-[8-(1-thiophen-3-ylpyrido[3,4-b]indol-9-yl)octyl]pyrido[3,4-b]indole

1-thiophen-3-yl-9-[8-(1-thiophen-3-ylpyrido[3,4-b]indol-9-yl)octyl]pyrido[3,4-b]indole (PubChem CID 71539331) has the molecular formula C38H34N4S2 and a molecular weight of 610.85 g/mol. Its IUPAC name is 1-thiophen-3-yl-9-[8-(1-thiophen-3-ylpyrido[3,4-b]indol-9-yl)octyl]pyrido[3,4-b]indole.

Molecular Properties

Compound Name1-thiophen-3-yl-9-[8-(1-thiophen-3-ylpyrido[3,4-b]indol-9-yl)octyl]pyrido[3,4-b]indole
PubChem CID71539331
Molecular FormulaC38H34N4S2
Molecular Weight610.85 g/mol
Exact Mass610.22
IUPAC Name1-thiophen-3-yl-9-[8-(1-thiophen-3-ylpyrido[3,4-b]indol-9-yl)octyl]pyrido[3,4-b]indole
SMILESc1ccc2c(c1)c1ccnc(-c3ccsc3)c1n2CCCCCCCCn1c2ccccc2c2ccnc(-c3ccsc3)c21
InChIInChI=1S/C38H34N4S2/c1(3-9-21-41-33-13-7-5-11-29(33)31-15-19-39-35(37(31)41)27-17-23-43-25-27)2-4-10-22-42-34-14-8-6-12-30(34)32-16-20-40-36(38(32)42)28-18-24-44-26-28/h5-8,11-20,23-26H,1-4,9-10,21-22H2
InChIKeyWPVCKKUVEIJHGM-UHFFFAOYSA-N
XLogP11.19
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.85
LogP ≤ 511.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

dimethyl(2-{3-[5-(thiophen-3-yl)pyridin-3-yl]-1H-indol-1-yl}ethyl)amine
CID 5329362
1-[2-(piperidin-1-yl)ethyl]-3-[5-(thiophen-3-yl)pyridin-3-yl]-1H-indole
CID 5329363
3-(5-Thien-3-ylpyridin-3-yl)-1Hindole 3d
CID 5329364
1-[3-(piperidin-1-yl)propyl]-3-[5-(thiophen-3-yl)pyridin-3-yl]-1H-indole
CID 5329365
1-[3-(4-methylpiperazin-1-yl)propyl]-3-[5-(thiophen-3-yl)pyridin-3-yl]-1H-indole
CID 5329366
dimethyl(3-{3-[5-(thiophen-3-yl)pyridin-3-yl]-1H-indol-1-yl}propyl)amine
CID 5329367
3-(5-Thien-3-ylpyridin-3-yl)-1Hindole 3h
CID 5329368
2-Methyl-9-[9-(2-methylpyrido[3,4-b]indol-2-ium-9-yl)nonyl]pyrido[3,4-b]indol-2-ium diiodide
CID 46223338
9-[9-(beta-Carboline-9-yl)nonyl]-beta-carboline
CID 46223113
9-[5-(beta-Carboline-9-yl)pentyl]-beta-carboline
CID 46223112
2-Methyl-9-[9-(2-methyl-beta-carboline-9-yl)nonyl]-beta-carboline-2-ium diiodide
CID 46223339
1-methyl-3-[(1-methyl-1H-indol-3-yl)(thien-2-yl)methyl]-1H-indole
CID 5087383

Frequently Asked Questions

What is the IUPAC name of 1-thiophen-3-yl-9-[8-(1-thiophen-3-ylpyrido[3,4-b]indol-9-yl)octyl]pyrido[3,4-b]indole?
The IUPAC name of 1-thiophen-3-yl-9-[8-(1-thiophen-3-ylpyrido[3,4-b]indol-9-yl)octyl]pyrido[3,4-b]indole (CID 71539331) is 1-thiophen-3-yl-9-[8-(1-thiophen-3-ylpyrido[3,4-b]indol-9-yl)octyl]pyrido[3,4-b]indole.
What is the SMILES notation for 1-thiophen-3-yl-9-[8-(1-thiophen-3-ylpyrido[3,4-b]indol-9-yl)octyl]pyrido[3,4-b]indole?
The canonical SMILES for 1-thiophen-3-yl-9-[8-(1-thiophen-3-ylpyrido[3,4-b]indol-9-yl)octyl]pyrido[3,4-b]indole is c1ccc2c(c1)c1ccnc(-c3ccsc3)c1n2CCCCCCCCn1c2ccccc2c2ccnc(-c3ccsc3)c21.
What is the InChIKey of 1-thiophen-3-yl-9-[8-(1-thiophen-3-ylpyrido[3,4-b]indol-9-yl)octyl]pyrido[3,4-b]indole?
The InChIKey is WPVCKKUVEIJHGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34N4S2/c1(3-9-21-41-33-13-7-5-11-29(33)31-15-19-39-35(37(31)41)27-17-23-43-25-27)2-4-10-22-42-34-14-8-6-12-30(34)32-16-20-40-36(38(32)42)28-18-24-44-26-28/h5-8,11-20,23-26H,1-4,9-10,21-22H2.
What are the key properties of 1-thiophen-3-yl-9-[8-(1-thiophen-3-ylpyrido[3,4-b]indol-9-yl)octyl]pyrido[3,4-b]indole?
1-thiophen-3-yl-9-[8-(1-thiophen-3-ylpyrido[3,4-b]indol-9-yl)octyl]pyrido[3,4-b]indole has a molecular weight of 610.85 g/mol, XLogP of 11.19, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-thiophen-3-yl-9-[8-(1-thiophen-3-ylpyrido[3,4-b]indol-9-yl)octyl]pyrido[3,4-b]indole is sourced from PubChem (CID 71539331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).