1-[5-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-indol-4-yl]thiophen-2-yl]ethanone

C32H28N4O2S — CID 137115810

IUPAC1-[5-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-indol-4-yl]thiophen-2-yl]ethanone
SMILESCC(=O)c1ccc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(OC7CCCCC7)c6)cc45)cc23)s1
InChIInChI=1S/C32H28N4O2S/c1-19(37)30-12-13-31(39-30)24-8-5-9-27-25(24)16-29(34-27)32-26-15-20(10-11-28(26)35-36-32)21-14-23(18-33-17-21)38-22-6-3-2-4-7-22/h5,8-18,22,34H,2-4,6-7H2,1H3,(H,35,36)
InChIKeyVVMZVKSCLAMTBL-UHFFFAOYSA-N
MW532.67 g/mol
LogP8.42
Rot. Bonds6

About 1-[5-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-indol-4-yl]thiophen-2-yl]ethanone

1-[5-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-indol-4-yl]thiophen-2-yl]ethanone (PubChem CID 137115810) has the molecular formula C32H28N4O2S and a molecular weight of 532.67 g/mol. Its IUPAC name is 1-[5-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-indol-4-yl]thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-indol-4-yl]thiophen-2-yl]ethanone
PubChem CID137115810
Molecular FormulaC32H28N4O2S
Molecular Weight532.67 g/mol
Exact Mass532.19
IUPAC Name1-[5-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-indol-4-yl]thiophen-2-yl]ethanone
SMILESCC(=O)c1ccc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(OC7CCCCC7)c6)cc45)cc23)s1
InChIInChI=1S/C32H28N4O2S/c1-19(37)30-12-13-31(39-30)24-8-5-9-27-25(24)16-29(34-27)32-26-15-20(10-11-28(26)35-36-32)21-14-23(18-33-17-21)38-22-6-3-2-4-7-22/h5,8-18,22,34H,2-4,6-7H2,1H3,(H,35,36)
InChIKeyVVMZVKSCLAMTBL-UHFFFAOYSA-N
XLogP8.42
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.67
LogP ≤ 58.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-indol-4-yl]thiophen-2-yl]ethanone?
The IUPAC name of 1-[5-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-indol-4-yl]thiophen-2-yl]ethanone (CID 137115810) is 1-[5-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-indol-4-yl]thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[5-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-indol-4-yl]thiophen-2-yl]ethanone?
The canonical SMILES for 1-[5-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-indol-4-yl]thiophen-2-yl]ethanone is CC(=O)c1ccc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(OC7CCCCC7)c6)cc45)cc23)s1.
What is the InChIKey of 1-[5-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-indol-4-yl]thiophen-2-yl]ethanone?
The InChIKey is VVMZVKSCLAMTBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N4O2S/c1-19(37)30-12-13-31(39-30)24-8-5-9-27-25(24)16-29(34-27)32-26-15-20(10-11-28(26)35-36-32)21-14-23(18-33-17-21)38-22-6-3-2-4-7-22/h5,8-18,22,34H,2-4,6-7H2,1H3,(H,35,36).
What are the key properties of 1-[5-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-indol-4-yl]thiophen-2-yl]ethanone?
1-[5-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-indol-4-yl]thiophen-2-yl]ethanone has a molecular weight of 532.67 g/mol, XLogP of 8.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-indol-4-yl]thiophen-2-yl]ethanone is sourced from PubChem (CID 137115810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).