carbon dioxide;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 1-pyridin-3-yl-9H-pyrido[3,4-b]indole-3-carboxylate

C58H45N9O6 — CID 161296377

IUPACcarbon dioxide;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 1-pyridin-3-yl-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCCOC(=O)c1cc2c([nH]c3ccccc32)c(-c2cccnc2)n1.CCOC(=O)c1cc2c3ccccc3n(Cn3c4ccccc4c4cc(CC)nc(-c5cccnc5)c43)c2c(-c2cccnc2)n1.O=C=O
InChIInChI=1S/C38H30N6O2.C19H15N3O2.CO2/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;1-2-24-19(23)16-10-14-13-7-3-4-8-15(13)21-18(14)17(22-16)12-6-5-9-20-11-12;2-1-3/h5-22H,3-4,23H2,1-2H3;3-11,21H,2H2,1H3;
InChIKeyVHAIWGCAJGKCMY-UHFFFAOYSA-N
MW964.05 g/mol
LogP11.43
Rot. Bonds10

About carbon dioxide;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 1-pyridin-3-yl-9H-pyrido[3,4-b]indole-3-carboxylate

carbon dioxide;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 1-pyridin-3-yl-9H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 161296377) has the molecular formula C58H45N9O6 and a molecular weight of 964.05 g/mol. Its IUPAC name is carbon dioxide;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 1-pyridin-3-yl-9H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namecarbon dioxide;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 1-pyridin-3-yl-9H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID161296377
Molecular FormulaC58H45N9O6
Molecular Weight964.05 g/mol
Exact Mass963.35
IUPAC Namecarbon dioxide;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 1-pyridin-3-yl-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCCOC(=O)c1cc2c([nH]c3ccccc32)c(-c2cccnc2)n1.CCOC(=O)c1cc2c3ccccc3n(Cn3c4ccccc4c4cc(CC)nc(-c5cccnc5)c43)c2c(-c2cccnc2)n1.O=C=O
InChIInChI=1S/C38H30N6O2.C19H15N3O2.CO2/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;1-2-24-19(23)16-10-14-13-7-3-4-8-15(13)21-18(14)17(22-16)12-6-5-9-20-11-12;2-1-3/h5-22H,3-4,23H2,1-2H3;3-11,21H,2H2,1H3;
InChIKeyVHAIWGCAJGKCMY-UHFFFAOYSA-N
XLogP11.43
TPSA189.73 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500964.05
LogP ≤ 511.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Analyze carbon dioxide;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 1-pyridin-3-yl-9H-pyrido[3,4-b]indole-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 9-[3-(3-ethoxycarbonyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)propyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate
CID 71539946
ethyl 1-(3,4-dimethoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 50923214
ethyl 9-[1-(3-ethyl-1-methylpyrido[3,4-b]indol-9-yl)decyl]-1-methylpyrido[3,4-b]indole-3-carboxylate
CID 118881949
ethyl 2-phenyl-4-pyridin-3-yl-1H-imidazole-5-carboxylate
CID 44605735
ethyl 9-methyl-1-(3,4,5-trimethoxyphenyl)pyrido[3,4-b]indole-3-carboxylate
CID 25266085
ethyl 9-(methoxymethyl)-1-methylpyrido[3,4-b]indole-3-carboxylate
CID 11001006
4-pyridin-3-yl-10H-azepino[3,4-b]indole-1,3-dione
CID 101095307
1-O-ethyl 3-O-methyl 9H-pyrido[3,4-b]indole-1,3-dicarboxylate
CID 102040877
(1-phenyl-9H-pyrido[3,4-b]indol-3-yl)methanol
CID 130269845
1-phenyl-N-propan-2-yl-9H-pyrido[3,4-b]indole-3-carboxamide
CID 172843390
1-(3-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide
CID 71528865
2-[(1-phenyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]propanoic acid
CID 6235795

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;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 1-pyridin-3-yl-9H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of carbon dioxide;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 1-pyridin-3-yl-9H-pyrido[3,4-b]indole-3-carboxylate (CID 161296377) is carbon dioxide;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 1-pyridin-3-yl-9H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for carbon dioxide;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 1-pyridin-3-yl-9H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for carbon dioxide;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 1-pyridin-3-yl-9H-pyrido[3,4-b]indole-3-carboxylate is CCOC(=O)c1cc2c([nH]c3ccccc32)c(-c2cccnc2)n1.CCOC(=O)c1cc2c3ccccc3n(Cn3c4ccccc4c4cc(CC)nc(-c5cccnc5)c43)c2c(-c2cccnc2)n1.O=C=O.
What is the InChIKey of carbon dioxide;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 1-pyridin-3-yl-9H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is VHAIWGCAJGKCMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H30N6O2.C19H15N3O2.CO2/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;1-2-24-19(23)16-10-14-13-7-3-4-8-15(13)21-18(14)17(22-16)12-6-5-9-20-11-12;2-1-3/h5-22H,3-4,23H2,1-2H3;3-11,21H,2H2,1H3;.
What are the key properties of carbon dioxide;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 1-pyridin-3-yl-9H-pyrido[3,4-b]indole-3-carboxylate?
carbon dioxide;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 1-pyridin-3-yl-9H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 964.05 g/mol, XLogP of 11.43, 10 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;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 1-pyridin-3-yl-9H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 161296377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).