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

C24H25BrN4O4 — CID 142509586

IUPACethyl (4S)-6-bromo-4-(1H-indazole-4-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
SMILESCCOC(=O)N1CCC2(CC1)C[C@H](NC(=O)c1cccc3[nH]ncc13)c1cc(Br)ccc1O2
InChIInChI=1S/C24H25BrN4O4/c1-2-32-23(31)29-10-8-24(9-11-29)13-20(17-12-15(25)6-7-21(17)33-24)27-22(30)16-4-3-5-19-18(16)14-26-28-19/h3-7,12,14,20H,2,8-11,13H2,1H3,(H,26,28)(H,27,30)/t20-/m0/s1
InChIKeyGTXRRBFOHSZKJM-FQEVSTJZSA-N
MW513.39 g/mol
LogP4.57
Rot. Bonds3

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

ethyl (4S)-6-bromo-4-(1H-indazole-4-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate (PubChem CID 142509586) has the molecular formula C24H25BrN4O4 and a molecular weight of 513.39 g/mol. Its IUPAC name is ethyl (4S)-6-bromo-4-(1H-indazole-4-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-6-bromo-4-(1H-indazole-4-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
PubChem CID142509586
Molecular FormulaC24H25BrN4O4
Molecular Weight513.39 g/mol
Exact Mass512.11
IUPAC Nameethyl (4S)-6-bromo-4-(1H-indazole-4-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
SMILESCCOC(=O)N1CCC2(CC1)C[C@H](NC(=O)c1cccc3[nH]ncc13)c1cc(Br)ccc1O2
InChIInChI=1S/C24H25BrN4O4/c1-2-32-23(31)29-10-8-24(9-11-29)13-20(17-12-15(25)6-7-21(17)33-24)27-22(30)16-4-3-5-19-18(16)14-26-28-19/h3-7,12,14,20H,2,8-11,13H2,1H3,(H,26,28)(H,27,30)/t20-/m0/s1
InChIKeyGTXRRBFOHSZKJM-FQEVSTJZSA-N
XLogP4.57
TPSA96.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.39
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl (4S)-6-bromo-4-(1H-indazole-4-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-indazole-4-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?
The IUPAC name of ethyl (4S)-6-bromo-4-(1H-indazole-4-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate (CID 142509586) is ethyl (4S)-6-bromo-4-(1H-indazole-4-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for ethyl (4S)-6-bromo-4-(1H-indazole-4-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?
The canonical SMILES for ethyl (4S)-6-bromo-4-(1H-indazole-4-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate is CCOC(=O)N1CCC2(CC1)C[C@H](NC(=O)c1cccc3[nH]ncc13)c1cc(Br)ccc1O2.
What is the InChIKey of ethyl (4S)-6-bromo-4-(1H-indazole-4-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?
The InChIKey is GTXRRBFOHSZKJM-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H25BrN4O4/c1-2-32-23(31)29-10-8-24(9-11-29)13-20(17-12-15(25)6-7-21(17)33-24)27-22(30)16-4-3-5-19-18(16)14-26-28-19/h3-7,12,14,20H,2,8-11,13H2,1H3,(H,26,28)(H,27,30)/t20-/m0/s1.
What are the key properties of ethyl (4S)-6-bromo-4-(1H-indazole-4-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?
ethyl (4S)-6-bromo-4-(1H-indazole-4-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate has a molecular weight of 513.39 g/mol, XLogP of 4.57, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-6-bromo-4-(1H-indazole-4-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 142509586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).