1-[4-[[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]indazol-2-yl]methyl]piperidin-1-yl]ethanone

C29H27FN4O3S — CID 118382555

IUPAC1-[4-[[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]indazol-2-yl]methyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Cn2cc3ccc(-c4cn(S(=O)(=O)c5ccccc5)c5cc(F)ccc45)cc3n2)CC1
InChIInChI=1S/C29H27FN4O3S/c1-20(35)32-13-11-21(12-14-32)17-33-18-23-8-7-22(15-28(23)31-33)27-19-34(29-16-24(30)9-10-26(27)29)38(36,37)25-5-3-2-4-6-25/h2-10,15-16,18-19,21H,11-14,17H2,1H3
InChIKeyNRFLZNNZRNTPOU-UHFFFAOYSA-N
MW530.63 g/mol
LogP5.29
Rot. Bonds5

About 1-[4-[[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]indazol-2-yl]methyl]piperidin-1-yl]ethanone

1-[4-[[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]indazol-2-yl]methyl]piperidin-1-yl]ethanone (PubChem CID 118382555) has the molecular formula C29H27FN4O3S and a molecular weight of 530.63 g/mol. Its IUPAC name is 1-[4-[[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]indazol-2-yl]methyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]indazol-2-yl]methyl]piperidin-1-yl]ethanone
PubChem CID118382555
Molecular FormulaC29H27FN4O3S
Molecular Weight530.63 g/mol
Exact Mass530.18
IUPAC Name1-[4-[[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]indazol-2-yl]methyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Cn2cc3ccc(-c4cn(S(=O)(=O)c5ccccc5)c5cc(F)ccc45)cc3n2)CC1
InChIInChI=1S/C29H27FN4O3S/c1-20(35)32-13-11-21(12-14-32)17-33-18-23-8-7-22(15-28(23)31-33)27-19-34(29-16-24(30)9-10-26(27)29)38(36,37)25-5-3-2-4-6-25/h2-10,15-16,18-19,21H,11-14,17H2,1H3
InChIKeyNRFLZNNZRNTPOU-UHFFFAOYSA-N
XLogP5.29
TPSA77.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.63
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]indazol-2-yl]methyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]indazol-2-yl]methyl]piperidin-1-yl]ethanone (CID 118382555) is 1-[4-[[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]indazol-2-yl]methyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]indazol-2-yl]methyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]indazol-2-yl]methyl]piperidin-1-yl]ethanone is CC(=O)N1CCC(Cn2cc3ccc(-c4cn(S(=O)(=O)c5ccccc5)c5cc(F)ccc45)cc3n2)CC1.
What is the InChIKey of 1-[4-[[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]indazol-2-yl]methyl]piperidin-1-yl]ethanone?
The InChIKey is NRFLZNNZRNTPOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN4O3S/c1-20(35)32-13-11-21(12-14-32)17-33-18-23-8-7-22(15-28(23)31-33)27-19-34(29-16-24(30)9-10-26(27)29)38(36,37)25-5-3-2-4-6-25/h2-10,15-16,18-19,21H,11-14,17H2,1H3.
What are the key properties of 1-[4-[[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]indazol-2-yl]methyl]piperidin-1-yl]ethanone?
1-[4-[[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]indazol-2-yl]methyl]piperidin-1-yl]ethanone has a molecular weight of 530.63 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]indazol-2-yl]methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 118382555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).