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

C32H29N5O2S — CID 137115961

IUPAC1-[5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]thiophen-2-yl]ethanone
SMILESCC(=O)c1ccc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(OCCN7CCCC7)c6)cc45)cc23)s1
InChIInChI=1S/C32H29N5O2S/c1-20(38)30-9-10-31(40-30)24-5-4-6-27-25(24)17-29(34-27)32-26-16-21(7-8-28(26)35-36-32)22-15-23(19-33-18-22)39-14-13-37-11-2-3-12-37/h4-10,15-19,34H,2-3,11-14H2,1H3,(H,35,36)
InChIKeyJAKOVCFYLNBHDW-UHFFFAOYSA-N
MW547.68 g/mol
LogP7.18
Rot. Bonds8

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

1-[5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]thiophen-2-yl]ethanone (PubChem CID 137115961) has the molecular formula C32H29N5O2S and a molecular weight of 547.68 g/mol. Its IUPAC name is 1-[5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]thiophen-2-yl]ethanone
PubChem CID137115961
Molecular FormulaC32H29N5O2S
Molecular Weight547.68 g/mol
Exact Mass547.20
IUPAC Name1-[5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]thiophen-2-yl]ethanone
SMILESCC(=O)c1ccc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(OCCN7CCCC7)c6)cc45)cc23)s1
InChIInChI=1S/C32H29N5O2S/c1-20(38)30-9-10-31(40-30)24-5-4-6-27-25(24)17-29(34-27)32-26-16-21(7-8-28(26)35-36-32)22-15-23(19-33-18-22)39-14-13-37-11-2-3-12-37/h4-10,15-19,34H,2-3,11-14H2,1H3,(H,35,36)
InChIKeyJAKOVCFYLNBHDW-UHFFFAOYSA-N
XLogP7.18
TPSA86.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.68
LogP ≤ 57.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]thiophen-2-yl]ethanone?
The IUPAC name of 1-[5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]thiophen-2-yl]ethanone (CID 137115961) is 1-[5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-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-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]thiophen-2-yl]ethanone?
The canonical SMILES for 1-[5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-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(OCCN7CCCC7)c6)cc45)cc23)s1.
What is the InChIKey of 1-[5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]thiophen-2-yl]ethanone?
The InChIKey is JAKOVCFYLNBHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N5O2S/c1-20(38)30-9-10-31(40-30)24-5-4-6-27-25(24)17-29(34-27)32-26-16-21(7-8-28(26)35-36-32)22-15-23(19-33-18-22)39-14-13-37-11-2-3-12-37/h4-10,15-19,34H,2-3,11-14H2,1H3,(H,35,36).
What are the key properties of 1-[5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]thiophen-2-yl]ethanone?
1-[5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]thiophen-2-yl]ethanone has a molecular weight of 547.68 g/mol, XLogP of 7.18, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]thiophen-2-yl]ethanone is sourced from PubChem (CID 137115961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).