[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate

C31H26N2O3 — CID 4016588

IUPAC[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
SMILESO=C(OC(C(=O)c1c[nH]c2ccccc12)c1ccccc1)c1c2c(nc3ccccc13)CCCCC2
InChIInChI=1S/C31H26N2O3/c34-29(24-19-32-25-16-9-7-13-21(24)25)30(20-11-3-1-4-12-20)36-31(35)28-22-14-5-2-6-17-26(22)33-27-18-10-8-15-23(27)28/h1,3-4,7-13,15-16,18-19,30,32H,2,5-6,14,17H2
InChIKeyQTVIPBVZEHCZTN-UHFFFAOYSA-N
MW474.56 g/mol
LogP6.77
Rot. Bonds5

About [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate

[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate (PubChem CID 4016588) has the molecular formula C31H26N2O3 and a molecular weight of 474.56 g/mol. Its IUPAC name is [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate.

Molecular Properties

Compound Name[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
PubChem CID4016588
Molecular FormulaC31H26N2O3
Molecular Weight474.56 g/mol
Exact Mass474.19
IUPAC Name[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
SMILESO=C(OC(C(=O)c1c[nH]c2ccccc12)c1ccccc1)c1c2c(nc3ccccc13)CCCCC2
InChIInChI=1S/C31H26N2O3/c34-29(24-19-32-25-16-9-7-13-21(24)25)30(20-11-3-1-4-12-20)36-31(35)28-22-14-5-2-6-17-26(22)33-27-18-10-8-15-23(27)28/h1,3-4,7-13,15-16,18-19,30,32H,2,5-6,14,17H2
InChIKeyQTVIPBVZEHCZTN-UHFFFAOYSA-N
XLogP6.77
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.56
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] naphthalene-1-carboxylate
CID 2479594
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-chlorobenzoate
CID 16540197
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 7223517
[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 7839938
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2,3-dimethylbenzoate
CID 4571389
[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-formylbenzoate
CID 7966376
[(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2659552
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2-(4-fluorophenyl)acetate
CID 3574939
[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
CID 40764253
[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
CID 40764255
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
CID 2622370
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 4565709

Frequently Asked Questions

What is the IUPAC name of [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate?
The IUPAC name of [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate (CID 4016588) is [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate.
What is the SMILES notation for [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate?
The canonical SMILES for [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate is O=C(OC(C(=O)c1c[nH]c2ccccc12)c1ccccc1)c1c2c(nc3ccccc13)CCCCC2.
What is the InChIKey of [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate?
The InChIKey is QTVIPBVZEHCZTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N2O3/c34-29(24-19-32-25-16-9-7-13-21(24)25)30(20-11-3-1-4-12-20)36-31(35)28-22-14-5-2-6-17-26(22)33-27-18-10-8-15-23(27)28/h1,3-4,7-13,15-16,18-19,30,32H,2,5-6,14,17H2.
What are the key properties of [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate?
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate has a molecular weight of 474.56 g/mol, XLogP of 6.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate is sourced from PubChem (CID 4016588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).