[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate

C28H19ClN2O5 — CID 30454054

IUPAC[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate
SMILESO=C(OCC(=O)N1CCc2[nH]c3ccccc3c2C1)c1ccc2c(c1Cl)C(=O)c1ccccc1C2=O
InChIInChI=1S/C28H19ClN2O5/c29-25-19(10-9-18-24(25)27(34)17-7-2-1-6-16(17)26(18)33)28(35)36-14-23(32)31-12-11-22-20(13-31)15-5-3-4-8-21(15)30-22/h1-10,30H,11-14H2
InChIKeyZEEMIGDVYKKMJU-UHFFFAOYSA-N
MW498.92 g/mol
LogP4.34
Rot. Bonds3

About [2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate

[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate (PubChem CID 30454054) has the molecular formula C28H19ClN2O5 and a molecular weight of 498.92 g/mol. Its IUPAC name is [2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate
PubChem CID30454054
Molecular FormulaC28H19ClN2O5
Molecular Weight498.92 g/mol
Exact Mass498.10
IUPAC Name[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate
SMILESO=C(OCC(=O)N1CCc2[nH]c3ccccc3c2C1)c1ccc2c(c1Cl)C(=O)c1ccccc1C2=O
InChIInChI=1S/C28H19ClN2O5/c29-25-19(10-9-18-24(25)27(34)17-7-2-1-6-16(17)26(18)33)28(35)36-14-23(32)31-12-11-22-20(13-31)15-5-3-4-8-21(15)30-22/h1-10,30H,11-14H2
InChIKeyZEEMIGDVYKKMJU-UHFFFAOYSA-N
XLogP4.34
TPSA96.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.92
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

2-amino-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 60718919
[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl] 3-aminopyrazine-2-carboxylate
CID 30256642
(2-amino-2-oxoethyl) 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 3418613
[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 30258630
2-hydroxyethyl 1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
CID 79346688
2-(1-bromonaphthalen-2-yl)oxy-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 37026013
2-(2-chloro-4-fluorophenoxy)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 17458931
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CID 41293810
1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)hexan-1-one
CID 36804449
methyl 1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
CID 23883966
3-(3,4-dichlorophenoxy)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propan-1-one
CID 55616282
2-[[(3R)-oxolan-3-yl]methoxy]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 95349103

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate?
The IUPAC name of [2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate (CID 30454054) is [2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate?
The canonical SMILES for [2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate is O=C(OCC(=O)N1CCc2[nH]c3ccccc3c2C1)c1ccc2c(c1Cl)C(=O)c1ccccc1C2=O.
What is the InChIKey of [2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate?
The InChIKey is ZEEMIGDVYKKMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19ClN2O5/c29-25-19(10-9-18-24(25)27(34)17-7-2-1-6-16(17)26(18)33)28(35)36-14-23(32)31-12-11-22-20(13-31)15-5-3-4-8-21(15)30-22/h1-10,30H,11-14H2.
What are the key properties of [2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate?
[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate has a molecular weight of 498.92 g/mol, XLogP of 4.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate is sourced from PubChem (CID 30454054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).