tert-butyl 4-[6-(6,7,8,9-tetrahydro-5H-pyrido[2,3-b]indol-2-ylamino)-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]piperidine-1-carboxylate

C37H54N6O2Si — CID 58512530

IUPACtert-butyl 4-[6-(6,7,8,9-tetrahydro-5H-pyrido[2,3-b]indol-2-ylamino)-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]piperidine-1-carboxylate
SMILESCC(C)[Si](C(C)C)(C(C)C)n1cc(C2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Nc3ccc4c5c([nH]c4n3)CCCC5)nc21
InChIInChI=1S/C37H54N6O2Si/c1-23(2)46(24(3)4,25(5)6)43-22-30(26-18-20-42(21-19-26)36(44)45-37(7,8)9)29-15-17-33(41-35(29)43)39-32-16-14-28-27-12-10-11-13-31(27)38-34(28)40-32/h14-17,22-26H,10-13,18-21H2,1-9H3,(H2,38,39,40,41)
InChIKeyUQNXYJSWJDAKLZ-UHFFFAOYSA-N
MW642.97 g/mol
LogP9.67
Rot. Bonds7

About tert-butyl 4-[6-(6,7,8,9-tetrahydro-5H-pyrido[2,3-b]indol-2-ylamino)-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]piperidine-1-carboxylate

tert-butyl 4-[6-(6,7,8,9-tetrahydro-5H-pyrido[2,3-b]indol-2-ylamino)-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]piperidine-1-carboxylate (PubChem CID 58512530) has the molecular formula C37H54N6O2Si and a molecular weight of 642.97 g/mol. Its IUPAC name is tert-butyl 4-[6-(6,7,8,9-tetrahydro-5H-pyrido[2,3-b]indol-2-ylamino)-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-(6,7,8,9-tetrahydro-5H-pyrido[2,3-b]indol-2-ylamino)-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]piperidine-1-carboxylate
PubChem CID58512530
Molecular FormulaC37H54N6O2Si
Molecular Weight642.97 g/mol
Exact Mass642.41
IUPAC Nametert-butyl 4-[6-(6,7,8,9-tetrahydro-5H-pyrido[2,3-b]indol-2-ylamino)-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]piperidine-1-carboxylate
SMILESCC(C)[Si](C(C)C)(C(C)C)n1cc(C2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Nc3ccc4c5c([nH]c4n3)CCCC5)nc21
InChIInChI=1S/C37H54N6O2Si/c1-23(2)46(24(3)4,25(5)6)43-22-30(26-18-20-42(21-19-26)36(44)45-37(7,8)9)29-15-17-33(41-35(29)43)39-32-16-14-28-27-12-10-11-13-31(27)38-34(28)40-32/h14-17,22-26H,10-13,18-21H2,1-9H3,(H2,38,39,40,41)
InChIKeyUQNXYJSWJDAKLZ-UHFFFAOYSA-N
XLogP9.67
TPSA88.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.97
LogP ≤ 59.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-(6,7,8,9-tetrahydro-5H-pyrido[2,3-b]indol-2-ylamino)-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-(6,7,8,9-tetrahydro-5H-pyrido[2,3-b]indol-2-ylamino)-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]piperidine-1-carboxylate (CID 58512530) is tert-butyl 4-[6-(6,7,8,9-tetrahydro-5H-pyrido[2,3-b]indol-2-ylamino)-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-(6,7,8,9-tetrahydro-5H-pyrido[2,3-b]indol-2-ylamino)-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-(6,7,8,9-tetrahydro-5H-pyrido[2,3-b]indol-2-ylamino)-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]piperidine-1-carboxylate is CC(C)[Si](C(C)C)(C(C)C)n1cc(C2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Nc3ccc4c5c([nH]c4n3)CCCC5)nc21.
What is the InChIKey of tert-butyl 4-[6-(6,7,8,9-tetrahydro-5H-pyrido[2,3-b]indol-2-ylamino)-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]piperidine-1-carboxylate?
The InChIKey is UQNXYJSWJDAKLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H54N6O2Si/c1-23(2)46(24(3)4,25(5)6)43-22-30(26-18-20-42(21-19-26)36(44)45-37(7,8)9)29-15-17-33(41-35(29)43)39-32-16-14-28-27-12-10-11-13-31(27)38-34(28)40-32/h14-17,22-26H,10-13,18-21H2,1-9H3,(H2,38,39,40,41).
What are the key properties of tert-butyl 4-[6-(6,7,8,9-tetrahydro-5H-pyrido[2,3-b]indol-2-ylamino)-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]piperidine-1-carboxylate?
tert-butyl 4-[6-(6,7,8,9-tetrahydro-5H-pyrido[2,3-b]indol-2-ylamino)-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]piperidine-1-carboxylate has a molecular weight of 642.97 g/mol, XLogP of 9.67, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-(6,7,8,9-tetrahydro-5H-pyrido[2,3-b]indol-2-ylamino)-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 58512530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).