tert-butyl N-[6-chloro-2-[(4-chlorophenyl)methyl]-5-[hydroxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-1H-pyridin-2-yl]carbamate

C25H26Cl2N4O3 — CID 68824195

IUPACtert-butyl N-[6-chloro-2-[(4-chlorophenyl)methyl]-5-[hydroxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-1H-pyridin-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1(Cc2ccc(Cl)cc2)C=CC(C(O)c2c[nH]c3ncccc23)=C(Cl)N1
InChIInChI=1S/C25H26Cl2N4O3/c1-24(2,3)34-23(33)31-25(13-15-6-8-16(26)9-7-15)11-10-18(21(27)30-25)20(32)19-14-29-22-17(19)5-4-12-28-22/h4-12,14,20,30,32H,13H2,1-3H3,(H,28,29)(H,31,33)
InChIKeyHMXTVAQMNGTGCS-UHFFFAOYSA-N
MW501.41 g/mol
LogP5.32
Rot. Bonds5

About tert-butyl N-[6-chloro-2-[(4-chlorophenyl)methyl]-5-[hydroxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-1H-pyridin-2-yl]carbamate

tert-butyl N-[6-chloro-2-[(4-chlorophenyl)methyl]-5-[hydroxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-1H-pyridin-2-yl]carbamate (PubChem CID 68824195) has the molecular formula C25H26Cl2N4O3 and a molecular weight of 501.41 g/mol. Its IUPAC name is tert-butyl N-[6-chloro-2-[(4-chlorophenyl)methyl]-5-[hydroxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-1H-pyridin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-chloro-2-[(4-chlorophenyl)methyl]-5-[hydroxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-1H-pyridin-2-yl]carbamate
PubChem CID68824195
Molecular FormulaC25H26Cl2N4O3
Molecular Weight501.41 g/mol
Exact Mass500.14
IUPAC Nametert-butyl N-[6-chloro-2-[(4-chlorophenyl)methyl]-5-[hydroxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-1H-pyridin-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1(Cc2ccc(Cl)cc2)C=CC(C(O)c2c[nH]c3ncccc23)=C(Cl)N1
InChIInChI=1S/C25H26Cl2N4O3/c1-24(2,3)34-23(33)31-25(13-15-6-8-16(26)9-7-15)11-10-18(21(27)30-25)20(32)19-14-29-22-17(19)5-4-12-28-22/h4-12,14,20,30,32H,13H2,1-3H3,(H,28,29)(H,31,33)
InChIKeyHMXTVAQMNGTGCS-UHFFFAOYSA-N
XLogP5.32
TPSA99.27 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.41
LogP ≤ 55.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-chloro-2-[(4-chlorophenyl)methyl]-5-[hydroxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-1H-pyridin-2-yl]carbamate?
The IUPAC name of tert-butyl N-[6-chloro-2-[(4-chlorophenyl)methyl]-5-[hydroxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-1H-pyridin-2-yl]carbamate (CID 68824195) is tert-butyl N-[6-chloro-2-[(4-chlorophenyl)methyl]-5-[hydroxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-1H-pyridin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[6-chloro-2-[(4-chlorophenyl)methyl]-5-[hydroxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-1H-pyridin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[6-chloro-2-[(4-chlorophenyl)methyl]-5-[hydroxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-1H-pyridin-2-yl]carbamate is CC(C)(C)OC(=O)NC1(Cc2ccc(Cl)cc2)C=CC(C(O)c2c[nH]c3ncccc23)=C(Cl)N1.
What is the InChIKey of tert-butyl N-[6-chloro-2-[(4-chlorophenyl)methyl]-5-[hydroxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-1H-pyridin-2-yl]carbamate?
The InChIKey is HMXTVAQMNGTGCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2N4O3/c1-24(2,3)34-23(33)31-25(13-15-6-8-16(26)9-7-15)11-10-18(21(27)30-25)20(32)19-14-29-22-17(19)5-4-12-28-22/h4-12,14,20,30,32H,13H2,1-3H3,(H,28,29)(H,31,33).
What are the key properties of tert-butyl N-[6-chloro-2-[(4-chlorophenyl)methyl]-5-[hydroxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-1H-pyridin-2-yl]carbamate?
tert-butyl N-[6-chloro-2-[(4-chlorophenyl)methyl]-5-[hydroxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-1H-pyridin-2-yl]carbamate has a molecular weight of 501.41 g/mol, XLogP of 5.32, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-chloro-2-[(4-chlorophenyl)methyl]-5-[hydroxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-1H-pyridin-2-yl]carbamate is sourced from PubChem (CID 68824195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).