[2-[2-(1H-indol-3-yl)ethyl]-7-methyl-6,8-dioxo-3-thiophen-3-ylisoquinolin-7-yl] cyclopentanecarboxylate

C30H28N2O4S — CID 16745645

IUPAC[2-[2-(1H-indol-3-yl)ethyl]-7-methyl-6,8-dioxo-3-thiophen-3-ylisoquinolin-7-yl] cyclopentanecarboxylate
SMILESCC1(OC(=O)C2CCCC2)C(=O)C=C2C=C(c3ccsc3)N(CCc3c[nH]c4ccccc34)C=C2C1=O
InChIInChI=1S/C30H28N2O4S/c1-30(36-29(35)19-6-2-3-7-19)27(33)15-22-14-26(21-11-13-37-18-21)32(17-24(22)28(30)34)12-10-20-16-31-25-9-5-4-8-23(20)25/h4-5,8-9,11,13-19,31H,2-3,6-7,10,12H2,1H3
InChIKeyCQQFOVSFLFWXTA-UHFFFAOYSA-N
MW512.63 g/mol
LogP5.58
Rot. Bonds6

About [2-[2-(1H-indol-3-yl)ethyl]-7-methyl-6,8-dioxo-3-thiophen-3-ylisoquinolin-7-yl] cyclopentanecarboxylate

[2-[2-(1H-indol-3-yl)ethyl]-7-methyl-6,8-dioxo-3-thiophen-3-ylisoquinolin-7-yl] cyclopentanecarboxylate (PubChem CID 16745645) has the molecular formula C30H28N2O4S and a molecular weight of 512.63 g/mol. Its IUPAC name is [2-[2-(1H-indol-3-yl)ethyl]-7-methyl-6,8-dioxo-3-thiophen-3-ylisoquinolin-7-yl] cyclopentanecarboxylate.

Molecular Properties

Compound Name[2-[2-(1H-indol-3-yl)ethyl]-7-methyl-6,8-dioxo-3-thiophen-3-ylisoquinolin-7-yl] cyclopentanecarboxylate
PubChem CID16745645
Molecular FormulaC30H28N2O4S
Molecular Weight512.63 g/mol
Exact Mass512.18
IUPAC Name[2-[2-(1H-indol-3-yl)ethyl]-7-methyl-6,8-dioxo-3-thiophen-3-ylisoquinolin-7-yl] cyclopentanecarboxylate
SMILESCC1(OC(=O)C2CCCC2)C(=O)C=C2C=C(c3ccsc3)N(CCc3c[nH]c4ccccc34)C=C2C1=O
InChIInChI=1S/C30H28N2O4S/c1-30(36-29(35)19-6-2-3-7-19)27(33)15-22-14-26(21-11-13-37-18-21)32(17-24(22)28(30)34)12-10-20-16-31-25-9-5-4-8-23(20)25/h4-5,8-9,11,13-19,31H,2-3,6-7,10,12H2,1H3
InChIKeyCQQFOVSFLFWXTA-UHFFFAOYSA-N
XLogP5.58
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.63
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(1H-indol-3-yl)ethyl]-7-methyl-6,8-dioxo-3-thiophen-3-ylisoquinolin-7-yl] cyclopentanecarboxylate?
The IUPAC name of [2-[2-(1H-indol-3-yl)ethyl]-7-methyl-6,8-dioxo-3-thiophen-3-ylisoquinolin-7-yl] cyclopentanecarboxylate (CID 16745645) is [2-[2-(1H-indol-3-yl)ethyl]-7-methyl-6,8-dioxo-3-thiophen-3-ylisoquinolin-7-yl] cyclopentanecarboxylate.
What is the SMILES notation for [2-[2-(1H-indol-3-yl)ethyl]-7-methyl-6,8-dioxo-3-thiophen-3-ylisoquinolin-7-yl] cyclopentanecarboxylate?
The canonical SMILES for [2-[2-(1H-indol-3-yl)ethyl]-7-methyl-6,8-dioxo-3-thiophen-3-ylisoquinolin-7-yl] cyclopentanecarboxylate is CC1(OC(=O)C2CCCC2)C(=O)C=C2C=C(c3ccsc3)N(CCc3c[nH]c4ccccc34)C=C2C1=O.
What is the InChIKey of [2-[2-(1H-indol-3-yl)ethyl]-7-methyl-6,8-dioxo-3-thiophen-3-ylisoquinolin-7-yl] cyclopentanecarboxylate?
The InChIKey is CQQFOVSFLFWXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O4S/c1-30(36-29(35)19-6-2-3-7-19)27(33)15-22-14-26(21-11-13-37-18-21)32(17-24(22)28(30)34)12-10-20-16-31-25-9-5-4-8-23(20)25/h4-5,8-9,11,13-19,31H,2-3,6-7,10,12H2,1H3.
What are the key properties of [2-[2-(1H-indol-3-yl)ethyl]-7-methyl-6,8-dioxo-3-thiophen-3-ylisoquinolin-7-yl] cyclopentanecarboxylate?
[2-[2-(1H-indol-3-yl)ethyl]-7-methyl-6,8-dioxo-3-thiophen-3-ylisoquinolin-7-yl] cyclopentanecarboxylate has a molecular weight of 512.63 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(1H-indol-3-yl)ethyl]-7-methyl-6,8-dioxo-3-thiophen-3-ylisoquinolin-7-yl] cyclopentanecarboxylate is sourced from PubChem (CID 16745645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).