tert-butyl 4-[2-(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)-3-ethyl-1H-indol-5-yl]piperidine-1-carboxylate

C27H31BrN4O2 — CID 142594294

IUPACtert-butyl 4-[2-(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)-3-ethyl-1H-indol-5-yl]piperidine-1-carboxylate
SMILESCCc1c(-c2ccnc3[nH]cc(Br)c23)[nH]c2ccc(C3CCN(C(=O)OC(C)(C)C)CC3)cc12
InChIInChI=1S/C27H31BrN4O2/c1-5-18-20-14-17(16-9-12-32(13-10-16)26(33)34-27(2,3)4)6-7-22(20)31-24(18)19-8-11-29-25-23(19)21(28)15-30-25/h6-8,11,14-16,31H,5,9-10,12-13H2,1-4H3,(H,29,30)
InChIKeyOPZGOACNLLUEDD-UHFFFAOYSA-N
MW523.48 g/mol
LogP7.15
Rot. Bonds3

About tert-butyl 4-[2-(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)-3-ethyl-1H-indol-5-yl]piperidine-1-carboxylate

tert-butyl 4-[2-(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)-3-ethyl-1H-indol-5-yl]piperidine-1-carboxylate (PubChem CID 142594294) has the molecular formula C27H31BrN4O2 and a molecular weight of 523.48 g/mol. Its IUPAC name is tert-butyl 4-[2-(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)-3-ethyl-1H-indol-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)-3-ethyl-1H-indol-5-yl]piperidine-1-carboxylate
PubChem CID142594294
Molecular FormulaC27H31BrN4O2
Molecular Weight523.48 g/mol
Exact Mass522.16
IUPAC Nametert-butyl 4-[2-(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)-3-ethyl-1H-indol-5-yl]piperidine-1-carboxylate
SMILESCCc1c(-c2ccnc3[nH]cc(Br)c23)[nH]c2ccc(C3CCN(C(=O)OC(C)(C)C)CC3)cc12
InChIInChI=1S/C27H31BrN4O2/c1-5-18-20-14-17(16-9-12-32(13-10-16)26(33)34-27(2,3)4)6-7-22(20)31-24(18)19-8-11-29-25-23(19)21(28)15-30-25/h6-8,11,14-16,31H,5,9-10,12-13H2,1-4H3,(H,29,30)
InChIKeyOPZGOACNLLUEDD-UHFFFAOYSA-N
XLogP7.15
TPSA74.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.48
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)-3-ethyl-1H-indol-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)-3-ethyl-1H-indol-5-yl]piperidine-1-carboxylate (CID 142594294) is tert-butyl 4-[2-(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)-3-ethyl-1H-indol-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)-3-ethyl-1H-indol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)-3-ethyl-1H-indol-5-yl]piperidine-1-carboxylate is CCc1c(-c2ccnc3[nH]cc(Br)c23)[nH]c2ccc(C3CCN(C(=O)OC(C)(C)C)CC3)cc12.
What is the InChIKey of tert-butyl 4-[2-(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)-3-ethyl-1H-indol-5-yl]piperidine-1-carboxylate?
The InChIKey is OPZGOACNLLUEDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31BrN4O2/c1-5-18-20-14-17(16-9-12-32(13-10-16)26(33)34-27(2,3)4)6-7-22(20)31-24(18)19-8-11-29-25-23(19)21(28)15-30-25/h6-8,11,14-16,31H,5,9-10,12-13H2,1-4H3,(H,29,30).
What are the key properties of tert-butyl 4-[2-(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)-3-ethyl-1H-indol-5-yl]piperidine-1-carboxylate?
tert-butyl 4-[2-(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)-3-ethyl-1H-indol-5-yl]piperidine-1-carboxylate has a molecular weight of 523.48 g/mol, XLogP of 7.15, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)-3-ethyl-1H-indol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 142594294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).