tert-butyl 4-[[4-[(3S)-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]phenyl]sulfonylamino]piperidine-1-carboxylate

C28H36N4O4S — CID 139431805

IUPACtert-butyl 4-[[4-[(3S)-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]phenyl]sulfonylamino]piperidine-1-carboxylate
SMILESC[C@H]1Cc2c([nH]c3ccccc23)C(c2ccc(S(=O)(=O)NC3CCN(C(=O)OC(C)(C)C)CC3)cc2)N1
InChIInChI=1S/C28H36N4O4S/c1-18-17-23-22-7-5-6-8-24(22)30-26(23)25(29-18)19-9-11-21(12-10-19)37(34,35)31-20-13-15-32(16-14-20)27(33)36-28(2,3)4/h5-12,18,20,25,29-31H,13-17H2,1-4H3/t18-,25?/m0/s1
InChIKeyPPYMBIGNSXCZQE-CPFIQGLUSA-N
MW524.69 g/mol
LogP4.47
Rot. Bonds4

About tert-butyl 4-[[4-[(3S)-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]phenyl]sulfonylamino]piperidine-1-carboxylate

tert-butyl 4-[[4-[(3S)-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]phenyl]sulfonylamino]piperidine-1-carboxylate (PubChem CID 139431805) has the molecular formula C28H36N4O4S and a molecular weight of 524.69 g/mol. Its IUPAC name is tert-butyl 4-[[4-[(3S)-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]phenyl]sulfonylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[(3S)-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]phenyl]sulfonylamino]piperidine-1-carboxylate
PubChem CID139431805
Molecular FormulaC28H36N4O4S
Molecular Weight524.69 g/mol
Exact Mass524.25
IUPAC Nametert-butyl 4-[[4-[(3S)-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]phenyl]sulfonylamino]piperidine-1-carboxylate
SMILESC[C@H]1Cc2c([nH]c3ccccc23)C(c2ccc(S(=O)(=O)NC3CCN(C(=O)OC(C)(C)C)CC3)cc2)N1
InChIInChI=1S/C28H36N4O4S/c1-18-17-23-22-7-5-6-8-24(22)30-26(23)25(29-18)19-9-11-21(12-10-19)37(34,35)31-20-13-15-32(16-14-20)27(33)36-28(2,3)4/h5-12,18,20,25,29-31H,13-17H2,1-4H3/t18-,25?/m0/s1
InChIKeyPPYMBIGNSXCZQE-CPFIQGLUSA-N
XLogP4.47
TPSA103.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.69
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[(3S)-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]phenyl]sulfonylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[(3S)-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]phenyl]sulfonylamino]piperidine-1-carboxylate (CID 139431805) is tert-butyl 4-[[4-[(3S)-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]phenyl]sulfonylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[(3S)-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]phenyl]sulfonylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[(3S)-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]phenyl]sulfonylamino]piperidine-1-carboxylate is C[C@H]1Cc2c([nH]c3ccccc23)C(c2ccc(S(=O)(=O)NC3CCN(C(=O)OC(C)(C)C)CC3)cc2)N1.
What is the InChIKey of tert-butyl 4-[[4-[(3S)-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]phenyl]sulfonylamino]piperidine-1-carboxylate?
The InChIKey is PPYMBIGNSXCZQE-CPFIQGLUSA-N. The full InChI is InChI=1S/C28H36N4O4S/c1-18-17-23-22-7-5-6-8-24(22)30-26(23)25(29-18)19-9-11-21(12-10-19)37(34,35)31-20-13-15-32(16-14-20)27(33)36-28(2,3)4/h5-12,18,20,25,29-31H,13-17H2,1-4H3/t18-,25?/m0/s1.
What are the key properties of tert-butyl 4-[[4-[(3S)-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]phenyl]sulfonylamino]piperidine-1-carboxylate?
tert-butyl 4-[[4-[(3S)-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]phenyl]sulfonylamino]piperidine-1-carboxylate has a molecular weight of 524.69 g/mol, XLogP of 4.47, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[(3S)-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]phenyl]sulfonylamino]piperidine-1-carboxylate is sourced from PubChem (CID 139431805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).