tert-butyl 4-[5-bromo-4-(1H-indol-5-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C25H26BrN5O2 — CID 58893311

IUPACtert-butyl 4-[5-bromo-4-(1H-indol-5-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2cc3c(Nc4ccc5[nH]ccc5c4)c(Br)cnc3[nH]2)CC1
InChIInChI=1S/C25H26BrN5O2/c1-25(2,3)33-24(32)31-10-7-15(8-11-31)21-13-18-22(19(26)14-28-23(18)30-21)29-17-4-5-20-16(12-17)6-9-27-20/h4-7,9,12-14,27H,8,10-11H2,1-3H3,(H2,28,29,30)
InChIKeyARBORXPCSCIFIJ-UHFFFAOYSA-N
MW508.42 g/mol
LogP6.57
Rot. Bonds3

About tert-butyl 4-[5-bromo-4-(1H-indol-5-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[5-bromo-4-(1H-indol-5-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 58893311) has the molecular formula C25H26BrN5O2 and a molecular weight of 508.42 g/mol. Its IUPAC name is tert-butyl 4-[5-bromo-4-(1H-indol-5-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-bromo-4-(1H-indol-5-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID58893311
Molecular FormulaC25H26BrN5O2
Molecular Weight508.42 g/mol
Exact Mass507.13
IUPAC Nametert-butyl 4-[5-bromo-4-(1H-indol-5-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2cc3c(Nc4ccc5[nH]ccc5c4)c(Br)cnc3[nH]2)CC1
InChIInChI=1S/C25H26BrN5O2/c1-25(2,3)33-24(32)31-10-7-15(8-11-31)21-13-18-22(19(26)14-28-23(18)30-21)29-17-4-5-20-16(12-17)6-9-27-20/h4-7,9,12-14,27H,8,10-11H2,1-3H3,(H2,28,29,30)
InChIKeyARBORXPCSCIFIJ-UHFFFAOYSA-N
XLogP6.57
TPSA86.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.42
LogP ≤ 56.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[5-bromo-4-(1H-indol-5-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-bromo-4-(1H-indol-5-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-bromo-4-(1H-indol-5-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 58893311) is tert-butyl 4-[5-bromo-4-(1H-indol-5-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-bromo-4-(1H-indol-5-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-bromo-4-(1H-indol-5-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2cc3c(Nc4ccc5[nH]ccc5c4)c(Br)cnc3[nH]2)CC1.
What is the InChIKey of tert-butyl 4-[5-bromo-4-(1H-indol-5-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is ARBORXPCSCIFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrN5O2/c1-25(2,3)33-24(32)31-10-7-15(8-11-31)21-13-18-22(19(26)14-28-23(18)30-21)29-17-4-5-20-16(12-17)6-9-27-20/h4-7,9,12-14,27H,8,10-11H2,1-3H3,(H2,28,29,30).
What are the key properties of tert-butyl 4-[5-bromo-4-(1H-indol-5-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[5-bromo-4-(1H-indol-5-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 508.42 g/mol, XLogP of 6.57, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-bromo-4-(1H-indol-5-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 58893311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).