2-[4-[5-[2-[4-(3-hydroxypyrrolidin-1-yl)phenyl]-2-oxoethyl]indazol-1-yl]phenyl]-1-thiophen-2-ylethanone

C31H27N3O3S — CID 147100914

IUPAC2-[4-[5-[2-[4-(3-hydroxypyrrolidin-1-yl)phenyl]-2-oxoethyl]indazol-1-yl]phenyl]-1-thiophen-2-ylethanone
SMILESO=C(Cc1ccc2c(cnn2-c2ccc(CC(=O)c3cccs3)cc2)c1)c1ccc(N2CCC(O)C2)cc1
InChIInChI=1S/C31H27N3O3S/c35-27-13-14-33(20-27)25-10-6-23(7-11-25)29(36)18-22-5-12-28-24(16-22)19-32-34(28)26-8-3-21(4-9-26)17-30(37)31-2-1-15-38-31/h1-12,15-16,19,27,35H,13-14,17-18,20H2
InChIKeyBKQGRJCMTYTVAO-UHFFFAOYSA-N
MW521.64 g/mol
LogP5.51
Rot. Bonds8

About 2-[4-[5-[2-[4-(3-hydroxypyrrolidin-1-yl)phenyl]-2-oxoethyl]indazol-1-yl]phenyl]-1-thiophen-2-ylethanone

2-[4-[5-[2-[4-(3-hydroxypyrrolidin-1-yl)phenyl]-2-oxoethyl]indazol-1-yl]phenyl]-1-thiophen-2-ylethanone (PubChem CID 147100914) has the molecular formula C31H27N3O3S and a molecular weight of 521.64 g/mol. Its IUPAC name is 2-[4-[5-[2-[4-(3-hydroxypyrrolidin-1-yl)phenyl]-2-oxoethyl]indazol-1-yl]phenyl]-1-thiophen-2-ylethanone.

Molecular Properties

Compound Name2-[4-[5-[2-[4-(3-hydroxypyrrolidin-1-yl)phenyl]-2-oxoethyl]indazol-1-yl]phenyl]-1-thiophen-2-ylethanone
PubChem CID147100914
Molecular FormulaC31H27N3O3S
Molecular Weight521.64 g/mol
Exact Mass521.18
IUPAC Name2-[4-[5-[2-[4-(3-hydroxypyrrolidin-1-yl)phenyl]-2-oxoethyl]indazol-1-yl]phenyl]-1-thiophen-2-ylethanone
SMILESO=C(Cc1ccc2c(cnn2-c2ccc(CC(=O)c3cccs3)cc2)c1)c1ccc(N2CCC(O)C2)cc1
InChIInChI=1S/C31H27N3O3S/c35-27-13-14-33(20-27)25-10-6-23(7-11-25)29(36)18-22-5-12-28-24(16-22)19-32-34(28)26-8-3-21(4-9-26)17-30(37)31-2-1-15-38-31/h1-12,15-16,19,27,35H,13-14,17-18,20H2
InChIKeyBKQGRJCMTYTVAO-UHFFFAOYSA-N
XLogP5.51
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.64
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[2-[4-(3-hydroxypyrrolidin-1-yl)phenyl]-2-oxoethyl]indazol-1-yl]phenyl]-1-thiophen-2-ylethanone?
The IUPAC name of 2-[4-[5-[2-[4-(3-hydroxypyrrolidin-1-yl)phenyl]-2-oxoethyl]indazol-1-yl]phenyl]-1-thiophen-2-ylethanone (CID 147100914) is 2-[4-[5-[2-[4-(3-hydroxypyrrolidin-1-yl)phenyl]-2-oxoethyl]indazol-1-yl]phenyl]-1-thiophen-2-ylethanone.
What is the SMILES notation for 2-[4-[5-[2-[4-(3-hydroxypyrrolidin-1-yl)phenyl]-2-oxoethyl]indazol-1-yl]phenyl]-1-thiophen-2-ylethanone?
The canonical SMILES for 2-[4-[5-[2-[4-(3-hydroxypyrrolidin-1-yl)phenyl]-2-oxoethyl]indazol-1-yl]phenyl]-1-thiophen-2-ylethanone is O=C(Cc1ccc2c(cnn2-c2ccc(CC(=O)c3cccs3)cc2)c1)c1ccc(N2CCC(O)C2)cc1.
What is the InChIKey of 2-[4-[5-[2-[4-(3-hydroxypyrrolidin-1-yl)phenyl]-2-oxoethyl]indazol-1-yl]phenyl]-1-thiophen-2-ylethanone?
The InChIKey is BKQGRJCMTYTVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N3O3S/c35-27-13-14-33(20-27)25-10-6-23(7-11-25)29(36)18-22-5-12-28-24(16-22)19-32-34(28)26-8-3-21(4-9-26)17-30(37)31-2-1-15-38-31/h1-12,15-16,19,27,35H,13-14,17-18,20H2.
What are the key properties of 2-[4-[5-[2-[4-(3-hydroxypyrrolidin-1-yl)phenyl]-2-oxoethyl]indazol-1-yl]phenyl]-1-thiophen-2-ylethanone?
2-[4-[5-[2-[4-(3-hydroxypyrrolidin-1-yl)phenyl]-2-oxoethyl]indazol-1-yl]phenyl]-1-thiophen-2-ylethanone has a molecular weight of 521.64 g/mol, XLogP of 5.51, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[2-[4-(3-hydroxypyrrolidin-1-yl)phenyl]-2-oxoethyl]indazol-1-yl]phenyl]-1-thiophen-2-ylethanone is sourced from PubChem (CID 147100914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).