[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate

C26H26N2O3 — CID 7277067

IUPAC[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
SMILESC[C@H](OC(=O)c1c2c(nc3ccccc13)CCCCC2)C(=O)N1CCc2ccccc21
InChIInChI=1S/C26H26N2O3/c1-17(25(29)28-16-15-18-9-5-8-14-23(18)28)31-26(30)24-19-10-3-2-4-12-21(19)27-22-13-7-6-11-20(22)24/h5-9,11,13-14,17H,2-4,10,12,15-16H2,1H3/t17-/m0/s1
InChIKeyCSRMDADYUGHZBP-KRWDZBQOSA-N
MW414.51 g/mol
LogP4.64
Rot. Bonds3

About [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate

[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate (PubChem CID 7277067) has the molecular formula C26H26N2O3 and a molecular weight of 414.51 g/mol. Its IUPAC name is [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
PubChem CID7277067
Molecular FormulaC26H26N2O3
Molecular Weight414.51 g/mol
Exact Mass414.19
IUPAC Name[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
SMILESC[C@H](OC(=O)c1c2c(nc3ccccc13)CCCCC2)C(=O)N1CCc2ccccc21
InChIInChI=1S/C26H26N2O3/c1-17(25(29)28-16-15-18-9-5-8-14-23(18)28)31-26(30)24-19-10-3-2-4-12-21(19)27-22-13-7-6-11-20(22)24/h5-9,11,13-14,17H,2-4,10,12,15-16H2,1H3/t17-/m0/s1
InChIKeyCSRMDADYUGHZBP-KRWDZBQOSA-N
XLogP4.64
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

[(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
[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 4-[(2,3-dichlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 4313438
(1-morpholin-4-yl-1-oxopropan-2-yl) 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 16533571
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] anthracene-9-carboxylate
CID 7786581
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] benzoate
CID 2661512
[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-methylquinoline-4-carboxylate
CID 6915560
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
CID 2622370
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 7223517
[(2R)-1-anilino-1-oxopropan-2-yl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2627743
[(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] (4Z)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 98409480
[1-(4-chlorophenyl)-1-oxopropan-2-yl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 5295168

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate?
The IUPAC name of [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate (CID 7277067) is [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate.
What is the SMILES notation for [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate?
The canonical SMILES for [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate is C[C@H](OC(=O)c1c2c(nc3ccccc13)CCCCC2)C(=O)N1CCc2ccccc21.
What is the InChIKey of [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate?
The InChIKey is CSRMDADYUGHZBP-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H26N2O3/c1-17(25(29)28-16-15-18-9-5-8-14-23(18)28)31-26(30)24-19-10-3-2-4-12-21(19)27-22-13-7-6-11-20(22)24/h5-9,11,13-14,17H,2-4,10,12,15-16H2,1H3/t17-/m0/s1.
What are the key properties of [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate?
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate has a molecular weight of 414.51 g/mol, XLogP of 4.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate is sourced from PubChem (CID 7277067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).