(2S)-1-[5-(5-amino-1H-pyrrolo[2,3-c]pyridin-3-yl)-1H-indazol-7-yl]-2-ethyl-4-(4-hydroxyphenyl)butan-1-one

C26H25N5O2 — CID 71164320

IUPAC(2S)-1-[5-(5-amino-1H-pyrrolo[2,3-c]pyridin-3-yl)-1H-indazol-7-yl]-2-ethyl-4-(4-hydroxyphenyl)butan-1-one
SMILESCC[C@@H](CCc1ccc(O)cc1)C(=O)c1cc(-c2c[nH]c3cnc(N)cc23)cc2cn[nH]c12
InChIInChI=1S/C26H25N5O2/c1-2-16(6-3-15-4-7-19(32)8-5-15)26(33)21-10-17(9-18-12-30-31-25(18)21)22-13-28-23-14-29-24(27)11-20(22)23/h4-5,7-14,16,28,32H,2-3,6H2,1H3,(H2,27,29)(H,30,31)/t16-/m0/s1
InChIKeyIMGRQCKTBBIQPH-INIZCTEOSA-N
MW439.52 g/mol
LogP5.24
Rot. Bonds7

About (2S)-1-[5-(5-amino-1H-pyrrolo[2,3-c]pyridin-3-yl)-1H-indazol-7-yl]-2-ethyl-4-(4-hydroxyphenyl)butan-1-one

(2S)-1-[5-(5-amino-1H-pyrrolo[2,3-c]pyridin-3-yl)-1H-indazol-7-yl]-2-ethyl-4-(4-hydroxyphenyl)butan-1-one (PubChem CID 71164320) has the molecular formula C26H25N5O2 and a molecular weight of 439.52 g/mol. Its IUPAC name is (2S)-1-[5-(5-amino-1H-pyrrolo[2,3-c]pyridin-3-yl)-1H-indazol-7-yl]-2-ethyl-4-(4-hydroxyphenyl)butan-1-one.

Molecular Properties

Compound Name(2S)-1-[5-(5-amino-1H-pyrrolo[2,3-c]pyridin-3-yl)-1H-indazol-7-yl]-2-ethyl-4-(4-hydroxyphenyl)butan-1-one
PubChem CID71164320
Molecular FormulaC26H25N5O2
Molecular Weight439.52 g/mol
Exact Mass439.20
IUPAC Name(2S)-1-[5-(5-amino-1H-pyrrolo[2,3-c]pyridin-3-yl)-1H-indazol-7-yl]-2-ethyl-4-(4-hydroxyphenyl)butan-1-one
SMILESCC[C@@H](CCc1ccc(O)cc1)C(=O)c1cc(-c2c[nH]c3cnc(N)cc23)cc2cn[nH]c12
InChIInChI=1S/C26H25N5O2/c1-2-16(6-3-15-4-7-19(32)8-5-15)26(33)21-10-17(9-18-12-30-31-25(18)21)22-13-28-23-14-29-24(27)11-20(22)23/h4-5,7-14,16,28,32H,2-3,6H2,1H3,(H2,27,29)(H,30,31)/t16-/m0/s1
InChIKeyIMGRQCKTBBIQPH-INIZCTEOSA-N
XLogP5.24
TPSA120.68 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.52
LogP ≤ 55.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[5-(5-amino-1H-pyrrolo[2,3-c]pyridin-3-yl)-1H-indazol-7-yl]-2-ethyl-4-(4-hydroxyphenyl)butan-1-one?
The IUPAC name of (2S)-1-[5-(5-amino-1H-pyrrolo[2,3-c]pyridin-3-yl)-1H-indazol-7-yl]-2-ethyl-4-(4-hydroxyphenyl)butan-1-one (CID 71164320) is (2S)-1-[5-(5-amino-1H-pyrrolo[2,3-c]pyridin-3-yl)-1H-indazol-7-yl]-2-ethyl-4-(4-hydroxyphenyl)butan-1-one.
What is the SMILES notation for (2S)-1-[5-(5-amino-1H-pyrrolo[2,3-c]pyridin-3-yl)-1H-indazol-7-yl]-2-ethyl-4-(4-hydroxyphenyl)butan-1-one?
The canonical SMILES for (2S)-1-[5-(5-amino-1H-pyrrolo[2,3-c]pyridin-3-yl)-1H-indazol-7-yl]-2-ethyl-4-(4-hydroxyphenyl)butan-1-one is CC[C@@H](CCc1ccc(O)cc1)C(=O)c1cc(-c2c[nH]c3cnc(N)cc23)cc2cn[nH]c12.
What is the InChIKey of (2S)-1-[5-(5-amino-1H-pyrrolo[2,3-c]pyridin-3-yl)-1H-indazol-7-yl]-2-ethyl-4-(4-hydroxyphenyl)butan-1-one?
The InChIKey is IMGRQCKTBBIQPH-INIZCTEOSA-N. The full InChI is InChI=1S/C26H25N5O2/c1-2-16(6-3-15-4-7-19(32)8-5-15)26(33)21-10-17(9-18-12-30-31-25(18)21)22-13-28-23-14-29-24(27)11-20(22)23/h4-5,7-14,16,28,32H,2-3,6H2,1H3,(H2,27,29)(H,30,31)/t16-/m0/s1.
What are the key properties of (2S)-1-[5-(5-amino-1H-pyrrolo[2,3-c]pyridin-3-yl)-1H-indazol-7-yl]-2-ethyl-4-(4-hydroxyphenyl)butan-1-one?
(2S)-1-[5-(5-amino-1H-pyrrolo[2,3-c]pyridin-3-yl)-1H-indazol-7-yl]-2-ethyl-4-(4-hydroxyphenyl)butan-1-one has a molecular weight of 439.52 g/mol, XLogP of 5.24, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[5-(5-amino-1H-pyrrolo[2,3-c]pyridin-3-yl)-1H-indazol-7-yl]-2-ethyl-4-(4-hydroxyphenyl)butan-1-one is sourced from PubChem (CID 71164320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).