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

C27H30BrN3O4 — CID 137386121

IUPACethyl 6-bromo-4-[(2-ethyl-1H-indole-7-carbonyl)amino]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
SMILESCCOC(=O)N1CCC2(CC1)CC(NC(=O)c1cccc3cc(CC)[nH]c13)c1cc(Br)ccc1O2
InChIInChI=1S/C27H30BrN3O4/c1-3-19-14-17-6-5-7-20(24(17)29-19)25(32)30-22-16-27(35-23-9-8-18(28)15-21(22)23)10-12-31(13-11-27)26(33)34-4-2/h5-9,14-15,22,29H,3-4,10-13,16H2,1-2H3,(H,30,32)
InChIKeyCJURHLKMSYOMKK-UHFFFAOYSA-N
MW540.46 g/mol
LogP5.74
Rot. Bonds4

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

ethyl 6-bromo-4-[(2-ethyl-1H-indole-7-carbonyl)amino]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate (PubChem CID 137386121) has the molecular formula C27H30BrN3O4 and a molecular weight of 540.46 g/mol. Its IUPAC name is ethyl 6-bromo-4-[(2-ethyl-1H-indole-7-carbonyl)amino]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-4-[(2-ethyl-1H-indole-7-carbonyl)amino]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
PubChem CID137386121
Molecular FormulaC27H30BrN3O4
Molecular Weight540.46 g/mol
Exact Mass539.14
IUPAC Nameethyl 6-bromo-4-[(2-ethyl-1H-indole-7-carbonyl)amino]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
SMILESCCOC(=O)N1CCC2(CC1)CC(NC(=O)c1cccc3cc(CC)[nH]c13)c1cc(Br)ccc1O2
InChIInChI=1S/C27H30BrN3O4/c1-3-19-14-17-6-5-7-20(24(17)29-19)25(32)30-22-16-27(35-23-9-8-18(28)15-21(22)23)10-12-31(13-11-27)26(33)34-4-2/h5-9,14-15,22,29H,3-4,10-13,16H2,1-2H3,(H,30,32)
InChIKeyCJURHLKMSYOMKK-UHFFFAOYSA-N
XLogP5.74
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.46
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl 6-bromo-4-[(2-ethyl-1H-indole-7-carbonyl)amino]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 6-bromo-4-[(2-ethyl-1H-indole-7-carbonyl)amino]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?
The IUPAC name of ethyl 6-bromo-4-[(2-ethyl-1H-indole-7-carbonyl)amino]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate (CID 137386121) is ethyl 6-bromo-4-[(2-ethyl-1H-indole-7-carbonyl)amino]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for ethyl 6-bromo-4-[(2-ethyl-1H-indole-7-carbonyl)amino]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?
The canonical SMILES for ethyl 6-bromo-4-[(2-ethyl-1H-indole-7-carbonyl)amino]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate is CCOC(=O)N1CCC2(CC1)CC(NC(=O)c1cccc3cc(CC)[nH]c13)c1cc(Br)ccc1O2.
What is the InChIKey of ethyl 6-bromo-4-[(2-ethyl-1H-indole-7-carbonyl)amino]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?
The InChIKey is CJURHLKMSYOMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30BrN3O4/c1-3-19-14-17-6-5-7-20(24(17)29-19)25(32)30-22-16-27(35-23-9-8-18(28)15-21(22)23)10-12-31(13-11-27)26(33)34-4-2/h5-9,14-15,22,29H,3-4,10-13,16H2,1-2H3,(H,30,32).
What are the key properties of ethyl 6-bromo-4-[(2-ethyl-1H-indole-7-carbonyl)amino]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?
ethyl 6-bromo-4-[(2-ethyl-1H-indole-7-carbonyl)amino]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate has a molecular weight of 540.46 g/mol, XLogP of 5.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-4-[(2-ethyl-1H-indole-7-carbonyl)amino]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 137386121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).