tert-butyl (2S)-2-[[6-chloro-3-(spiro[7H-furo[3,4-b]pyridine-5,4'-piperidine]-1'-carbonyl)indol-1-yl]methyl]pyrrolidine-1-carboxylate

C30H35ClN4O4 — CID 25001924

IUPACtert-butyl (2S)-2-[[6-chloro-3-(spiro[7H-furo[3,4-b]pyridine-5,4'-piperidine]-1'-carbonyl)indol-1-yl]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1Cn1cc(C(=O)N2CCC3(CC2)OCc2ncccc23)c2ccc(Cl)cc21
InChIInChI=1S/C30H35ClN4O4/c1-29(2,3)39-28(37)35-13-5-6-21(35)17-34-18-23(22-9-8-20(31)16-26(22)34)27(36)33-14-10-30(11-15-33)24-7-4-12-32-25(24)19-38-30/h4,7-9,12,16,18,21H,5-6,10-11,13-15,17,19H2,1-3H3/t21-/m0/s1
InChIKeyLVSLYONFEDZZAL-NRFANRHFSA-N
MW551.09 g/mol
LogP5.75
Rot. Bonds3

About tert-butyl (2S)-2-[[6-chloro-3-(spiro[7H-furo[3,4-b]pyridine-5,4'-piperidine]-1'-carbonyl)indol-1-yl]methyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[6-chloro-3-(spiro[7H-furo[3,4-b]pyridine-5,4'-piperidine]-1'-carbonyl)indol-1-yl]methyl]pyrrolidine-1-carboxylate (PubChem CID 25001924) has the molecular formula C30H35ClN4O4 and a molecular weight of 551.09 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[6-chloro-3-(spiro[7H-furo[3,4-b]pyridine-5,4'-piperidine]-1'-carbonyl)indol-1-yl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[6-chloro-3-(spiro[7H-furo[3,4-b]pyridine-5,4'-piperidine]-1'-carbonyl)indol-1-yl]methyl]pyrrolidine-1-carboxylate
PubChem CID25001924
Molecular FormulaC30H35ClN4O4
Molecular Weight551.09 g/mol
Exact Mass550.23
IUPAC Nametert-butyl (2S)-2-[[6-chloro-3-(spiro[7H-furo[3,4-b]pyridine-5,4'-piperidine]-1'-carbonyl)indol-1-yl]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1Cn1cc(C(=O)N2CCC3(CC2)OCc2ncccc23)c2ccc(Cl)cc21
InChIInChI=1S/C30H35ClN4O4/c1-29(2,3)39-28(37)35-13-5-6-21(35)17-34-18-23(22-9-8-20(31)16-26(22)34)27(36)33-14-10-30(11-15-33)24-7-4-12-32-25(24)19-38-30/h4,7-9,12,16,18,21H,5-6,10-11,13-15,17,19H2,1-3H3/t21-/m0/s1
InChIKeyLVSLYONFEDZZAL-NRFANRHFSA-N
XLogP5.75
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.09
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2S)-2-[[6-chloro-3-(spiro[7H-furo[3,4-b]pyridine-5,4'-piperidine]-1'-carbonyl)indol-1-yl]methyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

[6-chloro-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]indol-3-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone
CID 11993729
[6-chloro-1-[[(2R)-pyrrolidin-2-yl]methyl]indol-3-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone
CID 69014501
2-[6-chloro-3-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)indol-1-yl]-1-pyridin-2-ylethanone
CID 59657586
[6-chloro-1-[[(3S)-piperidin-3-yl]methyl]indol-3-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone
CID 59657538
2-[6-chloro-3-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)indol-1-yl]propanenitrile
CID 15952033
2-[6-chloro-3-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carbonyl)indol-1-yl]acetonitrile
CID 15953020
tert-butyl (2S)-2-[[(3S,4S)-8-chloro-3-methyl-1,1-dioxo-4-phenyl-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]pyrrolidine-1-carboxylate
CID 51359572
tert-butyl (2S)-2-[[2-(chloromethyl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate
CID 97172663
[6-chloro-1-[2-(diethylamino)ethyl]indol-3-yl]-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylmethanone
CID 15952415
tert-butyl 2-[(2-chloro-6-methoxycarbonylphenoxy)methyl]pyrrolidine-1-carboxylate
CID 139939729
tert-butyl 2-[(3-methyl-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 156848237
1'-[6-chloro-1-[(1-methylimidazol-4-yl)methyl]indole-3-carbonyl]-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one
CID 142693629

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[6-chloro-3-(spiro[7H-furo[3,4-b]pyridine-5,4'-piperidine]-1'-carbonyl)indol-1-yl]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[6-chloro-3-(spiro[7H-furo[3,4-b]pyridine-5,4'-piperidine]-1'-carbonyl)indol-1-yl]methyl]pyrrolidine-1-carboxylate (CID 25001924) is tert-butyl (2S)-2-[[6-chloro-3-(spiro[7H-furo[3,4-b]pyridine-5,4'-piperidine]-1'-carbonyl)indol-1-yl]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[6-chloro-3-(spiro[7H-furo[3,4-b]pyridine-5,4'-piperidine]-1'-carbonyl)indol-1-yl]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[6-chloro-3-(spiro[7H-furo[3,4-b]pyridine-5,4'-piperidine]-1'-carbonyl)indol-1-yl]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1Cn1cc(C(=O)N2CCC3(CC2)OCc2ncccc23)c2ccc(Cl)cc21.
What is the InChIKey of tert-butyl (2S)-2-[[6-chloro-3-(spiro[7H-furo[3,4-b]pyridine-5,4'-piperidine]-1'-carbonyl)indol-1-yl]methyl]pyrrolidine-1-carboxylate?
The InChIKey is LVSLYONFEDZZAL-NRFANRHFSA-N. The full InChI is InChI=1S/C30H35ClN4O4/c1-29(2,3)39-28(37)35-13-5-6-21(35)17-34-18-23(22-9-8-20(31)16-26(22)34)27(36)33-14-10-30(11-15-33)24-7-4-12-32-25(24)19-38-30/h4,7-9,12,16,18,21H,5-6,10-11,13-15,17,19H2,1-3H3/t21-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[6-chloro-3-(spiro[7H-furo[3,4-b]pyridine-5,4'-piperidine]-1'-carbonyl)indol-1-yl]methyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[[6-chloro-3-(spiro[7H-furo[3,4-b]pyridine-5,4'-piperidine]-1'-carbonyl)indol-1-yl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 551.09 g/mol, XLogP of 5.75, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[6-chloro-3-(spiro[7H-furo[3,4-b]pyridine-5,4'-piperidine]-1'-carbonyl)indol-1-yl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 25001924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).