tert-butyl N-[(4-chlorophenyl)methyl]-N-[5-[hydroxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]carbamate

C25H25ClN4O3 — CID 58087714

IUPACtert-butyl N-[(4-chlorophenyl)methyl]-N-[5-[hydroxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(O)c2c[nH]c3ncccc23)cn1
InChIInChI=1S/C25H25ClN4O3/c1-25(2,3)33-24(32)30(15-16-6-9-18(26)10-7-16)21-11-8-17(13-28-21)22(31)20-14-29-23-19(20)5-4-12-27-23/h4-14,22,31H,15H2,1-3H3,(H,27,29)
InChIKeyBBUHEVCTFDWHHB-UHFFFAOYSA-N
MW464.95 g/mol
LogP5.63
Rot. Bonds5

About tert-butyl N-[(4-chlorophenyl)methyl]-N-[5-[hydroxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]carbamate

tert-butyl N-[(4-chlorophenyl)methyl]-N-[5-[hydroxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]carbamate (PubChem CID 58087714) has the molecular formula C25H25ClN4O3 and a molecular weight of 464.95 g/mol. Its IUPAC name is tert-butyl N-[(4-chlorophenyl)methyl]-N-[5-[hydroxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4-chlorophenyl)methyl]-N-[5-[hydroxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]carbamate
PubChem CID58087714
Molecular FormulaC25H25ClN4O3
Molecular Weight464.95 g/mol
Exact Mass464.16
IUPAC Nametert-butyl N-[(4-chlorophenyl)methyl]-N-[5-[hydroxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(O)c2c[nH]c3ncccc23)cn1
InChIInChI=1S/C25H25ClN4O3/c1-25(2,3)33-24(32)30(15-16-6-9-18(26)10-7-16)21-11-8-17(13-28-21)22(31)20-14-29-23-19(20)5-4-12-27-23/h4-14,22,31H,15H2,1-3H3,(H,27,29)
InChIKeyBBUHEVCTFDWHHB-UHFFFAOYSA-N
XLogP5.63
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.95
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4-chlorophenyl)methyl]-N-[5-[hydroxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[(4-chlorophenyl)methyl]-N-[5-[hydroxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]carbamate (CID 58087714) is tert-butyl N-[(4-chlorophenyl)methyl]-N-[5-[hydroxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[(4-chlorophenyl)methyl]-N-[5-[hydroxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[(4-chlorophenyl)methyl]-N-[5-[hydroxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]carbamate is CC(C)(C)OC(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(O)c2c[nH]c3ncccc23)cn1.
What is the InChIKey of tert-butyl N-[(4-chlorophenyl)methyl]-N-[5-[hydroxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]carbamate?
The InChIKey is BBUHEVCTFDWHHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O3/c1-25(2,3)33-24(32)30(15-16-6-9-18(26)10-7-16)21-11-8-17(13-28-21)22(31)20-14-29-23-19(20)5-4-12-27-23/h4-14,22,31H,15H2,1-3H3,(H,27,29).
What are the key properties of tert-butyl N-[(4-chlorophenyl)methyl]-N-[5-[hydroxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]carbamate?
tert-butyl N-[(4-chlorophenyl)methyl]-N-[5-[hydroxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]carbamate has a molecular weight of 464.95 g/mol, XLogP of 5.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4-chlorophenyl)methyl]-N-[5-[hydroxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 58087714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).