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

C26H26N6O2 — CID 58709975

IUPACtert-butyl 4-[5-cyano-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(C#N)cnc3[nH]2)CC1
InChIInChI=1S/C26H26N6O2/c1-26(2,3)34-25(33)32-10-7-16(8-11-32)22-13-20-23(18(14-27)15-29-24(20)31-22)30-19-4-5-21-17(12-19)6-9-28-21/h4-7,9,12-13,15,28H,8,10-11H2,1-3H3,(H2,29,30,31)
InChIKeyNBBIEGXPLIMWPS-UHFFFAOYSA-N
MW454.53 g/mol
LogP5.68
Rot. Bonds3

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

tert-butyl 4-[5-cyano-4-(1H-indol-5-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 58709975) has the molecular formula C26H26N6O2 and a molecular weight of 454.53 g/mol. Its IUPAC name is tert-butyl 4-[5-cyano-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-cyano-4-(1H-indol-5-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID58709975
Molecular FormulaC26H26N6O2
Molecular Weight454.53 g/mol
Exact Mass454.21
IUPAC Nametert-butyl 4-[5-cyano-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(C#N)cnc3[nH]2)CC1
InChIInChI=1S/C26H26N6O2/c1-26(2,3)34-25(33)32-10-7-16(8-11-32)22-13-20-23(18(14-27)15-29-24(20)31-22)30-19-4-5-21-17(12-19)6-9-28-21/h4-7,9,12-13,15,28H,8,10-11H2,1-3H3,(H2,29,30,31)
InChIKeyNBBIEGXPLIMWPS-UHFFFAOYSA-N
XLogP5.68
TPSA109.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.53
LogP ≤ 55.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-cyano-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-cyano-4-(1H-indol-5-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 58709975) is tert-butyl 4-[5-cyano-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-cyano-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-cyano-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(C#N)cnc3[nH]2)CC1.
What is the InChIKey of tert-butyl 4-[5-cyano-4-(1H-indol-5-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is NBBIEGXPLIMWPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O2/c1-26(2,3)34-25(33)32-10-7-16(8-11-32)22-13-20-23(18(14-27)15-29-24(20)31-22)30-19-4-5-21-17(12-19)6-9-28-21/h4-7,9,12-13,15,28H,8,10-11H2,1-3H3,(H2,29,30,31).
What are the key properties of tert-butyl 4-[5-cyano-4-(1H-indol-5-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[5-cyano-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 454.53 g/mol, XLogP of 5.68, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-cyano-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 58709975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).