tert-butyl 4-[[4-[3-(1H-indol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperazine-1-carboxylate

C31H33N5O2 — CID 46236050

IUPACtert-butyl 4-[[4-[3-(1H-indol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccc(-c3cnc4[nH]cc(-c5ccc6[nH]ccc6c5)c4c3)cc2)CC1
InChIInChI=1S/C31H33N5O2/c1-31(2,3)38-30(37)36-14-12-35(13-15-36)20-21-4-6-22(7-5-21)25-17-26-27(19-34-29(26)33-18-25)23-8-9-28-24(16-23)10-11-32-28/h4-11,16-19,32H,12-15,20H2,1-3H3,(H,33,34)
InChIKeyDAPRSNYATVDBOU-UHFFFAOYSA-N
MW507.64 g/mol
LogP6.43
Rot. Bonds4

About tert-butyl 4-[[4-[3-(1H-indol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[4-[3-(1H-indol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperazine-1-carboxylate (PubChem CID 46236050) has the molecular formula C31H33N5O2 and a molecular weight of 507.64 g/mol. Its IUPAC name is tert-butyl 4-[[4-[3-(1H-indol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[3-(1H-indol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperazine-1-carboxylate
PubChem CID46236050
Molecular FormulaC31H33N5O2
Molecular Weight507.64 g/mol
Exact Mass507.26
IUPAC Nametert-butyl 4-[[4-[3-(1H-indol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccc(-c3cnc4[nH]cc(-c5ccc6[nH]ccc6c5)c4c3)cc2)CC1
InChIInChI=1S/C31H33N5O2/c1-31(2,3)38-30(37)36-14-12-35(13-15-36)20-21-4-6-22(7-5-21)25-17-26-27(19-34-29(26)33-18-25)23-8-9-28-24(16-23)10-11-32-28/h4-11,16-19,32H,12-15,20H2,1-3H3,(H,33,34)
InChIKeyDAPRSNYATVDBOU-UHFFFAOYSA-N
XLogP6.43
TPSA77.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.64
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[3-(1H-indol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[3-(1H-indol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperazine-1-carboxylate (CID 46236050) is tert-butyl 4-[[4-[3-(1H-indol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[3-(1H-indol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[3-(1H-indol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2ccc(-c3cnc4[nH]cc(-c5ccc6[nH]ccc6c5)c4c3)cc2)CC1.
What is the InChIKey of tert-butyl 4-[[4-[3-(1H-indol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is DAPRSNYATVDBOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O2/c1-31(2,3)38-30(37)36-14-12-35(13-15-36)20-21-4-6-22(7-5-21)25-17-26-27(19-34-29(26)33-18-25)23-8-9-28-24(16-23)10-11-32-28/h4-11,16-19,32H,12-15,20H2,1-3H3,(H,33,34).
What are the key properties of tert-butyl 4-[[4-[3-(1H-indol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[4-[3-(1H-indol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 507.64 g/mol, XLogP of 6.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[3-(1H-indol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 46236050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).