tert-butyl 1-[(2-chloro-4-pyridinyl)carbamoyl]spiro[2,5,6,7-tetrahydrocyclopenta[f]indole-3,4'-piperidine]-1'-carboxylate

C26H31ClN4O3 — CID 122602645

IUPACtert-butyl 1-[(2-chloro-4-pyridinyl)carbamoyl]spiro[2,5,6,7-tetrahydrocyclopenta[f]indole-3,4'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CN(C(=O)Nc1ccnc(Cl)c1)c1cc3c(cc12)CCC3
InChIInChI=1S/C26H31ClN4O3/c1-25(2,3)34-24(33)30-11-8-26(9-12-30)16-31(23(32)29-19-7-10-28-22(27)15-19)21-14-18-6-4-5-17(18)13-20(21)26/h7,10,13-15H,4-6,8-9,11-12,16H2,1-3H3,(H,28,29,32)
InChIKeyKDFHQILTWVTFLL-UHFFFAOYSA-N
MW483.01 g/mol
LogP5.54
Rot. Bonds1

About tert-butyl 1-[(2-chloro-4-pyridinyl)carbamoyl]spiro[2,5,6,7-tetrahydrocyclopenta[f]indole-3,4'-piperidine]-1'-carboxylate

tert-butyl 1-[(2-chloro-4-pyridinyl)carbamoyl]spiro[2,5,6,7-tetrahydrocyclopenta[f]indole-3,4'-piperidine]-1'-carboxylate (PubChem CID 122602645) has the molecular formula C26H31ClN4O3 and a molecular weight of 483.01 g/mol. Its IUPAC name is tert-butyl 1-[(2-chloro-4-pyridinyl)carbamoyl]spiro[2,5,6,7-tetrahydrocyclopenta[f]indole-3,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[(2-chloro-4-pyridinyl)carbamoyl]spiro[2,5,6,7-tetrahydrocyclopenta[f]indole-3,4'-piperidine]-1'-carboxylate
PubChem CID122602645
Molecular FormulaC26H31ClN4O3
Molecular Weight483.01 g/mol
Exact Mass482.21
IUPAC Nametert-butyl 1-[(2-chloro-4-pyridinyl)carbamoyl]spiro[2,5,6,7-tetrahydrocyclopenta[f]indole-3,4'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CN(C(=O)Nc1ccnc(Cl)c1)c1cc3c(cc12)CCC3
InChIInChI=1S/C26H31ClN4O3/c1-25(2,3)34-24(33)30-11-8-26(9-12-30)16-31(23(32)29-19-7-10-28-22(27)15-19)21-14-18-6-4-5-17(18)13-20(21)26/h7,10,13-15H,4-6,8-9,11-12,16H2,1-3H3,(H,28,29,32)
InChIKeyKDFHQILTWVTFLL-UHFFFAOYSA-N
XLogP5.54
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.01
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-[(2-chloro-4-pyridinyl)methyl]-1'-(2,2,2-trifluoroacetyl)spiro[2,5,6,7-tetrahydrocyclopenta[f]indole-3,4'-piperidine]-1-carboxamide
CID 118202592
tert-butyl 1-[(2-chloro-4-pyridinyl)-methylcarbamoyl]-5-(trifluoromethoxy)spiro[2H-indole-3,4'-piperidine]-1'-carboxylate
CID 122602639
tert-butyl spiro[2,5,6,7-tetrahydro-1H-cyclopenta[f]indole-3,4'-piperidine]-1'-carboxylate
CID 118202663
1-O-tert-butyl 4-O-ethyl 4-(2-chloro-4-pyridinyl)piperidine-1,4-dicarboxylate
CID 90024521
tert-butyl spiro[3,6,7,8-tetrahydro-2H-cyclopenta[e]indole-1,4'-piperidine]-1'-carboxylate
CID 118202662
methyl (3S)-5,6-dichloro-1-[(5-fluoro-1,3-thiazol-2-yl)carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate
CID 90449941
tert-butyl 4-(2-chloro-4-pyridinyl)-1,4-diazepane-1-carboxylate
CID 103694307
tert-butyl 4-(2,6-dichloro-4-pyridinyl)-4-methylpiperidine-1-carboxylate
CID 122503159
methyl 5-chloro-1-[[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate
CID 90449925
tert-butyl 5-fluoro-1'-methylspiro[2H-indole-3,4'-piperidine]-1-carboxylate
CID 143399561
tert-butyl 7-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate
CID 59556816
tert-butyl 5-chloro-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate;N-propan-2-ylacetamide
CID 142950902

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[(2-chloro-4-pyridinyl)carbamoyl]spiro[2,5,6,7-tetrahydrocyclopenta[f]indole-3,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl 1-[(2-chloro-4-pyridinyl)carbamoyl]spiro[2,5,6,7-tetrahydrocyclopenta[f]indole-3,4'-piperidine]-1'-carboxylate (CID 122602645) is tert-butyl 1-[(2-chloro-4-pyridinyl)carbamoyl]spiro[2,5,6,7-tetrahydrocyclopenta[f]indole-3,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl 1-[(2-chloro-4-pyridinyl)carbamoyl]spiro[2,5,6,7-tetrahydrocyclopenta[f]indole-3,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl 1-[(2-chloro-4-pyridinyl)carbamoyl]spiro[2,5,6,7-tetrahydrocyclopenta[f]indole-3,4'-piperidine]-1'-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)CN(C(=O)Nc1ccnc(Cl)c1)c1cc3c(cc12)CCC3.
What is the InChIKey of tert-butyl 1-[(2-chloro-4-pyridinyl)carbamoyl]spiro[2,5,6,7-tetrahydrocyclopenta[f]indole-3,4'-piperidine]-1'-carboxylate?
The InChIKey is KDFHQILTWVTFLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN4O3/c1-25(2,3)34-24(33)30-11-8-26(9-12-30)16-31(23(32)29-19-7-10-28-22(27)15-19)21-14-18-6-4-5-17(18)13-20(21)26/h7,10,13-15H,4-6,8-9,11-12,16H2,1-3H3,(H,28,29,32).
What are the key properties of tert-butyl 1-[(2-chloro-4-pyridinyl)carbamoyl]spiro[2,5,6,7-tetrahydrocyclopenta[f]indole-3,4'-piperidine]-1'-carboxylate?
tert-butyl 1-[(2-chloro-4-pyridinyl)carbamoyl]spiro[2,5,6,7-tetrahydrocyclopenta[f]indole-3,4'-piperidine]-1'-carboxylate has a molecular weight of 483.01 g/mol, XLogP of 5.54, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[(2-chloro-4-pyridinyl)carbamoyl]spiro[2,5,6,7-tetrahydrocyclopenta[f]indole-3,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 122602645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).