ethyl 9-[5-(3-ethoxycarbonyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)pentyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate

C43H38N6O4 — CID 71539200

IUPACethyl 9-[5-(3-ethoxycarbonyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)pentyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate
SMILESCCOC(=O)c1cc2c3ccccc3n(CCCCCn3c4ccccc4c4cc(C(=O)OCC)nc(-c5cccnc5)c43)c2c(-c2cccnc2)n1
InChIInChI=1S/C43H38N6O4/c1-3-52-42(50)34-24-32-30-16-6-8-18-36(30)48(40(32)38(46-34)28-14-12-20-44-26-28)22-10-5-11-23-49-37-19-9-7-17-31(37)33-25-35(43(51)53-4-2)47-39(41(33)49)29-15-13-21-45-27-29/h6-9,12-21,24-27H,3-5,10-11,22-23H2,1-2H3
InChIKeyDEINJRJWIZTKES-UHFFFAOYSA-N
MW702.82 g/mol
LogP9.04
Rot. Bonds12

About ethyl 9-[5-(3-ethoxycarbonyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)pentyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate

ethyl 9-[5-(3-ethoxycarbonyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)pentyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate (PubChem CID 71539200) has the molecular formula C43H38N6O4 and a molecular weight of 702.82 g/mol. Its IUPAC name is ethyl 9-[5-(3-ethoxycarbonyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)pentyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 9-[5-(3-ethoxycarbonyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)pentyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate
PubChem CID71539200
Molecular FormulaC43H38N6O4
Molecular Weight702.82 g/mol
Exact Mass702.30
IUPAC Nameethyl 9-[5-(3-ethoxycarbonyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)pentyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate
SMILESCCOC(=O)c1cc2c3ccccc3n(CCCCCn3c4ccccc4c4cc(C(=O)OCC)nc(-c5cccnc5)c43)c2c(-c2cccnc2)n1
InChIInChI=1S/C43H38N6O4/c1-3-52-42(50)34-24-32-30-16-6-8-18-36(30)48(40(32)38(46-34)28-14-12-20-44-26-28)22-10-5-11-23-49-37-19-9-7-17-31(37)33-25-35(43(51)53-4-2)47-39(41(33)49)29-15-13-21-45-27-29/h6-9,12-21,24-27H,3-5,10-11,22-23H2,1-2H3
InChIKeyDEINJRJWIZTKES-UHFFFAOYSA-N
XLogP9.04
TPSA114.02 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.82
LogP ≤ 59.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl 9-[5-(3-ethoxycarbonyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)pentyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Ethyl Beta-Carboline-3-Carboxylate
CID 105078
Methyl 9H-pyrido(3,4-b)indole-3-carboxylate
CID 107704
Propyl beta-carboline-3-carboxylate
CID 123662
1,1-Dimethylethyl 9H-pyrido(3,4-b)indole-3-carboxylate
CID 124514
Nbbcc
CID 128618
ethyl 6-iodo-9H-pyrido[3,4-b]indole-3-carboxylate
CID 13037317
4-Methoxymethyl-9H-beta-carboline-3-carboxylic acid ethyl ester
CID 13041786
sec-butyl 9H-pyrido[3,4-b]indole-3-carboxylate
CID 14151061
6-Benzylamino-9H-beta-carboline-3-carboxylic acid methyl ester
CID 630326
1-methyl-1,6-dihydro-3H-furo[3',4':5,6]pyrido[3,4-b]indol-3-one
CID 10014421
1,2-Bis(9H-beta-carboline-3-carboxylic acid tert-butyl ester)ethyne
CID 11512410
methyl 4-ethyl-9H-pyrido[3,4-b]indole-3-carboxylate
CID 12795669

Frequently Asked Questions

What is the IUPAC name of ethyl 9-[5-(3-ethoxycarbonyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)pentyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of ethyl 9-[5-(3-ethoxycarbonyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)pentyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate (CID 71539200) is ethyl 9-[5-(3-ethoxycarbonyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)pentyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for ethyl 9-[5-(3-ethoxycarbonyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)pentyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for ethyl 9-[5-(3-ethoxycarbonyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)pentyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate is CCOC(=O)c1cc2c3ccccc3n(CCCCCn3c4ccccc4c4cc(C(=O)OCC)nc(-c5cccnc5)c43)c2c(-c2cccnc2)n1.
What is the InChIKey of ethyl 9-[5-(3-ethoxycarbonyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)pentyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate?
The InChIKey is DEINJRJWIZTKES-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H38N6O4/c1-3-52-42(50)34-24-32-30-16-6-8-18-36(30)48(40(32)38(46-34)28-14-12-20-44-26-28)22-10-5-11-23-49-37-19-9-7-17-31(37)33-25-35(43(51)53-4-2)47-39(41(33)49)29-15-13-21-45-27-29/h6-9,12-21,24-27H,3-5,10-11,22-23H2,1-2H3.
What are the key properties of ethyl 9-[5-(3-ethoxycarbonyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)pentyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate?
ethyl 9-[5-(3-ethoxycarbonyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)pentyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate has a molecular weight of 702.82 g/mol, XLogP of 9.04, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-[5-(3-ethoxycarbonyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)pentyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 71539200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).