9-ethyl-3-[[4-[(9-ethylpyrido[3,4-b]indol-3-yl)methyl]piperazin-1-yl]methyl]pyrido[3,4-b]indole

C32H34N6 — CID 127029586

IUPAC9-ethyl-3-[[4-[(9-ethylpyrido[3,4-b]indol-3-yl)methyl]piperazin-1-yl]methyl]pyrido[3,4-b]indole
SMILESCCn1c2ccccc2c2cc(CN3CCN(Cc4cc5c6ccccc6n(CC)c5cn4)CC3)ncc21
InChIInChI=1S/C32H34N6/c1-3-37-29-11-7-5-9-25(29)27-17-23(33-19-31(27)37)21-35-13-15-36(16-14-35)22-24-18-28-26-10-6-8-12-30(26)38(4-2)32(28)20-34-24/h5-12,17-20H,3-4,13-16,21-22H2,1-2H3
InChIKeyILLDQDMGKDLYLL-UHFFFAOYSA-N
MW502.67 g/mol
LogP6.05
Rot. Bonds6

About 9-ethyl-3-[[4-[(9-ethylpyrido[3,4-b]indol-3-yl)methyl]piperazin-1-yl]methyl]pyrido[3,4-b]indole

9-ethyl-3-[[4-[(9-ethylpyrido[3,4-b]indol-3-yl)methyl]piperazin-1-yl]methyl]pyrido[3,4-b]indole (PubChem CID 127029586) has the molecular formula C32H34N6 and a molecular weight of 502.67 g/mol. Its IUPAC name is 9-ethyl-3-[[4-[(9-ethylpyrido[3,4-b]indol-3-yl)methyl]piperazin-1-yl]methyl]pyrido[3,4-b]indole.

Molecular Properties

Compound Name9-ethyl-3-[[4-[(9-ethylpyrido[3,4-b]indol-3-yl)methyl]piperazin-1-yl]methyl]pyrido[3,4-b]indole
PubChem CID127029586
Molecular FormulaC32H34N6
Molecular Weight502.67 g/mol
Exact Mass502.28
IUPAC Name9-ethyl-3-[[4-[(9-ethylpyrido[3,4-b]indol-3-yl)methyl]piperazin-1-yl]methyl]pyrido[3,4-b]indole
SMILESCCn1c2ccccc2c2cc(CN3CCN(Cc4cc5c6ccccc6n(CC)c5cn4)CC3)ncc21
InChIInChI=1S/C32H34N6/c1-3-37-29-11-7-5-9-25(29)27-17-23(33-19-31(27)37)21-35-13-15-36(16-14-35)22-24-18-28-26-10-6-8-12-30(26)38(4-2)32(28)20-34-24/h5-12,17-20H,3-4,13-16,21-22H2,1-2H3
InChIKeyILLDQDMGKDLYLL-UHFFFAOYSA-N
XLogP6.05
TPSA42.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.67
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-ethyl-3-[[4-[(9-ethylpyrido[3,4-b]indol-3-yl)methyl]piperazin-1-yl]methyl]pyrido[3,4-b]indole?
The IUPAC name of 9-ethyl-3-[[4-[(9-ethylpyrido[3,4-b]indol-3-yl)methyl]piperazin-1-yl]methyl]pyrido[3,4-b]indole (CID 127029586) is 9-ethyl-3-[[4-[(9-ethylpyrido[3,4-b]indol-3-yl)methyl]piperazin-1-yl]methyl]pyrido[3,4-b]indole.
What is the SMILES notation for 9-ethyl-3-[[4-[(9-ethylpyrido[3,4-b]indol-3-yl)methyl]piperazin-1-yl]methyl]pyrido[3,4-b]indole?
The canonical SMILES for 9-ethyl-3-[[4-[(9-ethylpyrido[3,4-b]indol-3-yl)methyl]piperazin-1-yl]methyl]pyrido[3,4-b]indole is CCn1c2ccccc2c2cc(CN3CCN(Cc4cc5c6ccccc6n(CC)c5cn4)CC3)ncc21.
What is the InChIKey of 9-ethyl-3-[[4-[(9-ethylpyrido[3,4-b]indol-3-yl)methyl]piperazin-1-yl]methyl]pyrido[3,4-b]indole?
The InChIKey is ILLDQDMGKDLYLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N6/c1-3-37-29-11-7-5-9-25(29)27-17-23(33-19-31(27)37)21-35-13-15-36(16-14-35)22-24-18-28-26-10-6-8-12-30(26)38(4-2)32(28)20-34-24/h5-12,17-20H,3-4,13-16,21-22H2,1-2H3.
What are the key properties of 9-ethyl-3-[[4-[(9-ethylpyrido[3,4-b]indol-3-yl)methyl]piperazin-1-yl]methyl]pyrido[3,4-b]indole?
9-ethyl-3-[[4-[(9-ethylpyrido[3,4-b]indol-3-yl)methyl]piperazin-1-yl]methyl]pyrido[3,4-b]indole has a molecular weight of 502.67 g/mol, XLogP of 6.05, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethyl-3-[[4-[(9-ethylpyrido[3,4-b]indol-3-yl)methyl]piperazin-1-yl]methyl]pyrido[3,4-b]indole is sourced from PubChem (CID 127029586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).