1-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-2-[4-[5-(2-oxo-2-thiophen-2-ylethyl)indazol-1-yl]phenyl]ethanone

C33H32N4O2S — CID 147403740

IUPAC1-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-2-[4-[5-(2-oxo-2-thiophen-2-ylethyl)indazol-1-yl]phenyl]ethanone
SMILESCN(C)C1CCN(c2ccc(C(=O)Cc3ccc(-n4ncc5cc(CC(=O)c6cccs6)ccc54)cc3)cc2)C1
InChIInChI=1S/C33H32N4O2S/c1-35(2)29-15-16-36(22-29)27-12-8-25(9-13-27)31(38)19-23-5-10-28(11-6-23)37-30-14-7-24(18-26(30)21-34-37)20-32(39)33-4-3-17-40-33/h3-14,17-18,21,29H,15-16,19-20,22H2,1-2H3
InChIKeyDPGKMRYHQAIXHO-UHFFFAOYSA-N
MW548.71 g/mol
LogP6.08
Rot. Bonds9

About 1-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-2-[4-[5-(2-oxo-2-thiophen-2-ylethyl)indazol-1-yl]phenyl]ethanone

1-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-2-[4-[5-(2-oxo-2-thiophen-2-ylethyl)indazol-1-yl]phenyl]ethanone (PubChem CID 147403740) has the molecular formula C33H32N4O2S and a molecular weight of 548.71 g/mol. Its IUPAC name is 1-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-2-[4-[5-(2-oxo-2-thiophen-2-ylethyl)indazol-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-2-[4-[5-(2-oxo-2-thiophen-2-ylethyl)indazol-1-yl]phenyl]ethanone
PubChem CID147403740
Molecular FormulaC33H32N4O2S
Molecular Weight548.71 g/mol
Exact Mass548.22
IUPAC Name1-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-2-[4-[5-(2-oxo-2-thiophen-2-ylethyl)indazol-1-yl]phenyl]ethanone
SMILESCN(C)C1CCN(c2ccc(C(=O)Cc3ccc(-n4ncc5cc(CC(=O)c6cccs6)ccc54)cc3)cc2)C1
InChIInChI=1S/C33H32N4O2S/c1-35(2)29-15-16-36(22-29)27-12-8-25(9-13-27)31(38)19-23-5-10-28(11-6-23)37-30-14-7-24(18-26(30)21-34-37)20-32(39)33-4-3-17-40-33/h3-14,17-18,21,29H,15-16,19-20,22H2,1-2H3
InChIKeyDPGKMRYHQAIXHO-UHFFFAOYSA-N
XLogP6.08
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.71
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-2-[4-[5-(2-oxo-2-thiophen-2-ylethyl)indazol-1-yl]phenyl]ethanone?
The IUPAC name of 1-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-2-[4-[5-(2-oxo-2-thiophen-2-ylethyl)indazol-1-yl]phenyl]ethanone (CID 147403740) is 1-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-2-[4-[5-(2-oxo-2-thiophen-2-ylethyl)indazol-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-2-[4-[5-(2-oxo-2-thiophen-2-ylethyl)indazol-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-2-[4-[5-(2-oxo-2-thiophen-2-ylethyl)indazol-1-yl]phenyl]ethanone is CN(C)C1CCN(c2ccc(C(=O)Cc3ccc(-n4ncc5cc(CC(=O)c6cccs6)ccc54)cc3)cc2)C1.
What is the InChIKey of 1-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-2-[4-[5-(2-oxo-2-thiophen-2-ylethyl)indazol-1-yl]phenyl]ethanone?
The InChIKey is DPGKMRYHQAIXHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N4O2S/c1-35(2)29-15-16-36(22-29)27-12-8-25(9-13-27)31(38)19-23-5-10-28(11-6-23)37-30-14-7-24(18-26(30)21-34-37)20-32(39)33-4-3-17-40-33/h3-14,17-18,21,29H,15-16,19-20,22H2,1-2H3.
What are the key properties of 1-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-2-[4-[5-(2-oxo-2-thiophen-2-ylethyl)indazol-1-yl]phenyl]ethanone?
1-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-2-[4-[5-(2-oxo-2-thiophen-2-ylethyl)indazol-1-yl]phenyl]ethanone has a molecular weight of 548.71 g/mol, XLogP of 6.08, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-2-[4-[5-(2-oxo-2-thiophen-2-ylethyl)indazol-1-yl]phenyl]ethanone is sourced from PubChem (CID 147403740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).