N-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide

C32H28FN5O2 — CID 137115492

IUPACN-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(O)cc(F)c6)cccc5[nH]4)c3c2)c1
InChIInChI=1S/C32H28FN5O2/c1-32(2,3)15-30(40)35-22-10-20(16-34-17-22)18-7-8-28-26(12-18)31(38-37-28)29-14-25-24(5-4-6-27(25)36-29)19-9-21(33)13-23(39)11-19/h4-14,16-17,36,39H,15H2,1-3H3,(H,35,40)(H,37,38)
InChIKeyJEGPGCBAGDBTAE-UHFFFAOYSA-N
MW533.61 g/mol
LogP7.66
Rot. Bonds5

About N-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide

N-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide (PubChem CID 137115492) has the molecular formula C32H28FN5O2 and a molecular weight of 533.61 g/mol. Its IUPAC name is N-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide
PubChem CID137115492
Molecular FormulaC32H28FN5O2
Molecular Weight533.61 g/mol
Exact Mass533.22
IUPAC NameN-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(O)cc(F)c6)cccc5[nH]4)c3c2)c1
InChIInChI=1S/C32H28FN5O2/c1-32(2,3)15-30(40)35-22-10-20(16-34-17-22)18-7-8-28-26(12-18)31(38-37-28)29-14-25-24(5-4-6-27(25)36-29)19-9-21(33)13-23(39)11-19/h4-14,16-17,36,39H,15H2,1-3H3,(H,35,40)(H,37,38)
InChIKeyJEGPGCBAGDBTAE-UHFFFAOYSA-N
XLogP7.66
TPSA106.69 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.61
LogP ≤ 57.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide?
The IUPAC name of N-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide (CID 137115492) is N-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide is CC(C)(C)CC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(O)cc(F)c6)cccc5[nH]4)c3c2)c1.
What is the InChIKey of N-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide?
The InChIKey is JEGPGCBAGDBTAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28FN5O2/c1-32(2,3)15-30(40)35-22-10-20(16-34-17-22)18-7-8-28-26(12-18)31(38-37-28)29-14-25-24(5-4-6-27(25)36-29)19-9-21(33)13-23(39)11-19/h4-14,16-17,36,39H,15H2,1-3H3,(H,35,40)(H,37,38).
What are the key properties of N-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide?
N-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide has a molecular weight of 533.61 g/mol, XLogP of 7.66, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 137115492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).