N-[5-cyano-1-(4-fluorophenyl)sulfonyl-2-oxo-3-(2-propan-2-yloxyphenyl)indol-3-yl]-4-(4-propylpiperazin-1-yl)piperidine-1-carboxamide

C37H43FN6O5S — CID 67164360

IUPACN-[5-cyano-1-(4-fluorophenyl)sulfonyl-2-oxo-3-(2-propan-2-yloxyphenyl)indol-3-yl]-4-(4-propylpiperazin-1-yl)piperidine-1-carboxamide
SMILESCCCN1CCN(C2CCN(C(=O)NC3(c4ccccc4OC(C)C)C(=O)N(S(=O)(=O)c4ccc(F)cc4)c4ccc(C#N)cc43)CC2)CC1
InChIInChI=1S/C37H43FN6O5S/c1-4-17-41-20-22-42(23-21-41)29-15-18-43(19-16-29)36(46)40-37(31-7-5-6-8-34(31)49-26(2)3)32-24-27(25-39)9-14-33(32)44(35(37)45)50(47,48)30-12-10-28(38)11-13-30/h5-14,24,26,29H,4,15-23H2,1-3H3,(H,40,46)
InChIKeyUHYVVWWKPXAOFO-UHFFFAOYSA-N
MW702.85 g/mol
LogP4.67
Rot. Bonds9

About N-[5-cyano-1-(4-fluorophenyl)sulfonyl-2-oxo-3-(2-propan-2-yloxyphenyl)indol-3-yl]-4-(4-propylpiperazin-1-yl)piperidine-1-carboxamide

N-[5-cyano-1-(4-fluorophenyl)sulfonyl-2-oxo-3-(2-propan-2-yloxyphenyl)indol-3-yl]-4-(4-propylpiperazin-1-yl)piperidine-1-carboxamide (PubChem CID 67164360) has the molecular formula C37H43FN6O5S and a molecular weight of 702.85 g/mol. Its IUPAC name is N-[5-cyano-1-(4-fluorophenyl)sulfonyl-2-oxo-3-(2-propan-2-yloxyphenyl)indol-3-yl]-4-(4-propylpiperazin-1-yl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[5-cyano-1-(4-fluorophenyl)sulfonyl-2-oxo-3-(2-propan-2-yloxyphenyl)indol-3-yl]-4-(4-propylpiperazin-1-yl)piperidine-1-carboxamide
PubChem CID67164360
Molecular FormulaC37H43FN6O5S
Molecular Weight702.85 g/mol
Exact Mass702.30
IUPAC NameN-[5-cyano-1-(4-fluorophenyl)sulfonyl-2-oxo-3-(2-propan-2-yloxyphenyl)indol-3-yl]-4-(4-propylpiperazin-1-yl)piperidine-1-carboxamide
SMILESCCCN1CCN(C2CCN(C(=O)NC3(c4ccccc4OC(C)C)C(=O)N(S(=O)(=O)c4ccc(F)cc4)c4ccc(C#N)cc43)CC2)CC1
InChIInChI=1S/C37H43FN6O5S/c1-4-17-41-20-22-42(23-21-41)29-15-18-43(19-16-29)36(46)40-37(31-7-5-6-8-34(31)49-26(2)3)32-24-27(25-39)9-14-33(32)44(35(37)45)50(47,48)30-12-10-28(38)11-13-30/h5-14,24,26,29H,4,15-23H2,1-3H3,(H,40,46)
InChIKeyUHYVVWWKPXAOFO-UHFFFAOYSA-N
XLogP4.67
TPSA126.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500702.85
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-cyano-1-(4-fluorophenyl)sulfonyl-2-oxo-3-(2-propan-2-yloxyphenyl)indol-3-yl]-4-(4-propylpiperazin-1-yl)piperidine-1-carboxamide?
The IUPAC name of N-[5-cyano-1-(4-fluorophenyl)sulfonyl-2-oxo-3-(2-propan-2-yloxyphenyl)indol-3-yl]-4-(4-propylpiperazin-1-yl)piperidine-1-carboxamide (CID 67164360) is N-[5-cyano-1-(4-fluorophenyl)sulfonyl-2-oxo-3-(2-propan-2-yloxyphenyl)indol-3-yl]-4-(4-propylpiperazin-1-yl)piperidine-1-carboxamide.
What is the SMILES notation for N-[5-cyano-1-(4-fluorophenyl)sulfonyl-2-oxo-3-(2-propan-2-yloxyphenyl)indol-3-yl]-4-(4-propylpiperazin-1-yl)piperidine-1-carboxamide?
The canonical SMILES for N-[5-cyano-1-(4-fluorophenyl)sulfonyl-2-oxo-3-(2-propan-2-yloxyphenyl)indol-3-yl]-4-(4-propylpiperazin-1-yl)piperidine-1-carboxamide is CCCN1CCN(C2CCN(C(=O)NC3(c4ccccc4OC(C)C)C(=O)N(S(=O)(=O)c4ccc(F)cc4)c4ccc(C#N)cc43)CC2)CC1.
What is the InChIKey of N-[5-cyano-1-(4-fluorophenyl)sulfonyl-2-oxo-3-(2-propan-2-yloxyphenyl)indol-3-yl]-4-(4-propylpiperazin-1-yl)piperidine-1-carboxamide?
The InChIKey is UHYVVWWKPXAOFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43FN6O5S/c1-4-17-41-20-22-42(23-21-41)29-15-18-43(19-16-29)36(46)40-37(31-7-5-6-8-34(31)49-26(2)3)32-24-27(25-39)9-14-33(32)44(35(37)45)50(47,48)30-12-10-28(38)11-13-30/h5-14,24,26,29H,4,15-23H2,1-3H3,(H,40,46).
What are the key properties of N-[5-cyano-1-(4-fluorophenyl)sulfonyl-2-oxo-3-(2-propan-2-yloxyphenyl)indol-3-yl]-4-(4-propylpiperazin-1-yl)piperidine-1-carboxamide?
N-[5-cyano-1-(4-fluorophenyl)sulfonyl-2-oxo-3-(2-propan-2-yloxyphenyl)indol-3-yl]-4-(4-propylpiperazin-1-yl)piperidine-1-carboxamide has a molecular weight of 702.85 g/mol, XLogP of 4.67, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-cyano-1-(4-fluorophenyl)sulfonyl-2-oxo-3-(2-propan-2-yloxyphenyl)indol-3-yl]-4-(4-propylpiperazin-1-yl)piperidine-1-carboxamide is sourced from PubChem (CID 67164360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).