tert-butyl 3-(1'-carbamoylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)indole-1-carboxylate

C27H31N3O4 — CID 135125222

IUPACtert-butyl 3-(1'-carbamoylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(-c2ccc3c(c2)CCC2(CCN(C(N)=O)CC2)O3)c2ccccc21
InChIInChI=1S/C27H31N3O4/c1-26(2,3)34-25(32)30-17-21(20-6-4-5-7-22(20)30)18-8-9-23-19(16-18)10-11-27(33-23)12-14-29(15-13-27)24(28)31/h4-9,16-17H,10-15H2,1-3H3,(H2,28,31)
InChIKeyOXICDXQBWPCSCD-UHFFFAOYSA-N
MW461.56 g/mol
LogP5.33
Rot. Bonds1

About tert-butyl 3-(1'-carbamoylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)indole-1-carboxylate

tert-butyl 3-(1'-carbamoylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)indole-1-carboxylate (PubChem CID 135125222) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is tert-butyl 3-(1'-carbamoylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(1'-carbamoylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)indole-1-carboxylate
PubChem CID135125222
Molecular FormulaC27H31N3O4
Molecular Weight461.56 g/mol
Exact Mass461.23
IUPAC Nametert-butyl 3-(1'-carbamoylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(-c2ccc3c(c2)CCC2(CCN(C(N)=O)CC2)O3)c2ccccc21
InChIInChI=1S/C27H31N3O4/c1-26(2,3)34-25(32)30-17-21(20-6-4-5-7-22(20)30)18-8-9-23-19(16-18)10-11-27(33-23)12-14-29(15-13-27)24(28)31/h4-9,16-17H,10-15H2,1-3H3,(H2,28,31)
InChIKeyOXICDXQBWPCSCD-UHFFFAOYSA-N
XLogP5.33
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.56
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 6-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 121207045
tert-butyl 3-(3-phenylphenyl)indole-1-carboxylate
CID 150096513
tert-butyl 3-(3,5-ditert-butylphenyl)indole-1-carboxylate
CID 175951991
6-(1H-indol-2-yl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxamide
CID 135126324
tert-butyl 6-[3-methoxy-4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 71081526
6-(1-methylbenzimidazol-5-yl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxamide
CID 135125440
tert-butyl 6-(3-chloroisoquinolin-6-yl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 142379768
tert-butyl spiro[3H-1-benzofuran-2,4'-piperidine]-1'-carboxylate
CID 121418613
tert-butyl 6-(1-cyclopropylisoquinolin-6-yl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 135124819
tert-butyl 6-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfonylmethyl]phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 71081547
tert-butyl 3-(aminomethyl)indole-1-carboxylate
CID 10999341
5-(8-methoxyquinolin-7-yl)spiro[3H-1-benzofuran-2,4'-piperidine]-1'-carboxamide
CID 135124838

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1'-carbamoylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)indole-1-carboxylate?
The IUPAC name of tert-butyl 3-(1'-carbamoylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)indole-1-carboxylate (CID 135125222) is tert-butyl 3-(1'-carbamoylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(1'-carbamoylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-(1'-carbamoylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)indole-1-carboxylate is CC(C)(C)OC(=O)n1cc(-c2ccc3c(c2)CCC2(CCN(C(N)=O)CC2)O3)c2ccccc21.
What is the InChIKey of tert-butyl 3-(1'-carbamoylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)indole-1-carboxylate?
The InChIKey is OXICDXQBWPCSCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4/c1-26(2,3)34-25(32)30-17-21(20-6-4-5-7-22(20)30)18-8-9-23-19(16-18)10-11-27(33-23)12-14-29(15-13-27)24(28)31/h4-9,16-17H,10-15H2,1-3H3,(H2,28,31).
What are the key properties of tert-butyl 3-(1'-carbamoylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)indole-1-carboxylate?
tert-butyl 3-(1'-carbamoylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)indole-1-carboxylate has a molecular weight of 461.56 g/mol, XLogP of 5.33, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(1'-carbamoylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)indole-1-carboxylate is sourced from PubChem (CID 135125222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).