ethyl (4S)-6-bromo-4-(1H-indole-7-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate

C25H26BrN3O4 — CID 142509480

IUPACethyl (4S)-6-bromo-4-(1H-indole-7-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
SMILESCCOC(=O)N1CCC2(CC1)C[C@H](NC(=O)c1cccc3cc[nH]c13)c1cc(Br)ccc1O2
InChIInChI=1S/C25H26BrN3O4/c1-2-32-24(31)29-12-9-25(10-13-29)15-20(19-14-17(26)6-7-21(19)33-25)28-23(30)18-5-3-4-16-8-11-27-22(16)18/h3-8,11,14,20,27H,2,9-10,12-13,15H2,1H3,(H,28,30)/t20-/m0/s1
InChIKeyDXSQRTKUOQZVDF-FQEVSTJZSA-N
MW512.40 g/mol
LogP5.18
Rot. Bonds3

About ethyl (4S)-6-bromo-4-(1H-indole-7-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate

ethyl (4S)-6-bromo-4-(1H-indole-7-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate (PubChem CID 142509480) has the molecular formula C25H26BrN3O4 and a molecular weight of 512.40 g/mol. Its IUPAC name is ethyl (4S)-6-bromo-4-(1H-indole-7-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-6-bromo-4-(1H-indole-7-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
PubChem CID142509480
Molecular FormulaC25H26BrN3O4
Molecular Weight512.40 g/mol
Exact Mass511.11
IUPAC Nameethyl (4S)-6-bromo-4-(1H-indole-7-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
SMILESCCOC(=O)N1CCC2(CC1)C[C@H](NC(=O)c1cccc3cc[nH]c13)c1cc(Br)ccc1O2
InChIInChI=1S/C25H26BrN3O4/c1-2-32-24(31)29-12-9-25(10-13-29)15-20(19-14-17(26)6-7-21(19)33-25)28-23(30)18-5-3-4-16-8-11-27-22(16)18/h3-8,11,14,20,27H,2,9-10,12-13,15H2,1H3,(H,28,30)/t20-/m0/s1
InChIKeyDXSQRTKUOQZVDF-FQEVSTJZSA-N
XLogP5.18
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.40
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl (4S)-6-bromo-4-(1H-indole-7-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-6-bromo-4-(1H-indole-7-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?
The IUPAC name of ethyl (4S)-6-bromo-4-(1H-indole-7-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate (CID 142509480) is ethyl (4S)-6-bromo-4-(1H-indole-7-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for ethyl (4S)-6-bromo-4-(1H-indole-7-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?
The canonical SMILES for ethyl (4S)-6-bromo-4-(1H-indole-7-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate is CCOC(=O)N1CCC2(CC1)C[C@H](NC(=O)c1cccc3cc[nH]c13)c1cc(Br)ccc1O2.
What is the InChIKey of ethyl (4S)-6-bromo-4-(1H-indole-7-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?
The InChIKey is DXSQRTKUOQZVDF-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H26BrN3O4/c1-2-32-24(31)29-12-9-25(10-13-29)15-20(19-14-17(26)6-7-21(19)33-25)28-23(30)18-5-3-4-16-8-11-27-22(16)18/h3-8,11,14,20,27H,2,9-10,12-13,15H2,1H3,(H,28,30)/t20-/m0/s1.
What are the key properties of ethyl (4S)-6-bromo-4-(1H-indole-7-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?
ethyl (4S)-6-bromo-4-(1H-indole-7-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate has a molecular weight of 512.40 g/mol, XLogP of 5.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-6-bromo-4-(1H-indole-7-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 142509480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).