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Ethyl 9-[(3-ethyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)methyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate

C38H30N6O2 — CID 118881984

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACethyl 9-[(3-ethyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)methyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate
SMILESCCOC(=O)c1cc2c3ccccc3n(Cn3c4ccccc4c4cc(CC)nc(-c5cccnc5)c43)c2c(-c2cccnc2)n1
InChIInChI=1S/C38H30N6O2/c1-3-26-19-29-27-13-5-7-15-32(27)43(36(29)34(41-26)24-11-9-17-39-21-24)23-44-33-16-8-6-14-28(33)30-20-31(38(45)46-4-2)42-35(37(30)44)25-12-10-18-40-22-25/h5-22H,3-4,23H2,1-2H3
InChIKeyQGIVVUFVRDDWON-UHFFFAOYSA-N
MW602.70 g/mol
LogP8.06
Rot. Bonds7

About Ethyl 9-[(3-ethyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)methyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate

Ethyl 9-[(3-ethyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)methyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate (PubChem CID 118881984) has the molecular formula C38H30N6O2 and a molecular weight of 602.70 g/mol. Its IUPAC name is ethyl 9-[(3-ethyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)methyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound NameEthyl 9-[(3-ethyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)methyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate
PubChem CID118881984
Molecular FormulaC38H30N6O2
Molecular Weight602.70 g/mol
Exact Mass602.24
IUPAC Nameethyl 9-[(3-ethyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)methyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate
SMILESCCOC(=O)c1cc2c3ccccc3n(Cn3c4ccccc4c4cc(CC)nc(-c5cccnc5)c43)c2c(-c2cccnc2)n1
InChIInChI=1S/C38H30N6O2/c1-3-26-19-29-27-13-5-7-15-32(27)43(36(29)34(41-26)24-11-9-17-39-21-24)23-44-33-16-8-6-14-28(33)30-20-31(38(45)46-4-2)42-35(37(30)44)25-12-10-18-40-22-25/h5-22H,3-4,23H2,1-2H3
InChIKeyQGIVVUFVRDDWON-UHFFFAOYSA-N
XLogP8.06
TPSA87.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.70
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of Ethyl 9-[(3-ethyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)methyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of Ethyl 9-[(3-ethyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)methyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate (CID 118881984) is ethyl 9-[(3-ethyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)methyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for Ethyl 9-[(3-ethyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)methyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for Ethyl 9-[(3-ethyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)methyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate is CCOC(=O)c1cc2c3ccccc3n(Cn3c4ccccc4c4cc(CC)nc(-c5cccnc5)c43)c2c(-c2cccnc2)n1.
What is the InChIKey of Ethyl 9-[(3-ethyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)methyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate?
The InChIKey is QGIVVUFVRDDWON-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H30N6O2/c1-3-26-19-29-27-13-5-7-15-32(27)43(36(29)34(41-26)24-11-9-17-39-21-24)23-44-33-16-8-6-14-28(33)30-20-31(38(45)46-4-2)42-35(37(30)44)25-12-10-18-40-22-25/h5-22H,3-4,23H2,1-2H3.
What are the key properties of Ethyl 9-[(3-ethyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)methyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate?
Ethyl 9-[(3-ethyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)methyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate has a molecular weight of 602.70 g/mol, XLogP of 8.06, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for Ethyl 9-[(3-ethyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)methyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 118881984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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