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

C38H46N6O6S — CID 67164899

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

N-[5-cyano-1-(4-methoxyphenyl)sulfonyl-2-oxo-3-(2-propan-2-yloxyphenyl)indol-3-yl]-4-(4-propylpiperazin-1-yl)piperidine-1-carboxamide (PubChem CID 67164899) has the molecular formula C38H46N6O6S and a molecular weight of 714.89 g/mol. Its IUPAC name is N-[5-cyano-1-(4-methoxyphenyl)sulfonyl-2-oxo-3-(2-propan-2-yloxyphenyl)indol-3-yl]-4-(4-propylpiperazin-1-yl)piperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[5-cyano-1-(4-methoxyphenyl)sulfonyl-2-oxo-3-(2-propan-2-yloxyphenyl)indol-3-yl]-4-(4-propylpiperazin-1-yl)piperidine-1-carboxamide
• PubChem CID: 67164899
• Molecular Formula: C38H46N6O6S
• Molecular Weight: 714.89 g/mol
• Exact Mass: 714.32
• IUPAC Name: N-[5-cyano-1-(4-methoxyphenyl)sulfonyl-2-oxo-3-(2-propan-2-yloxyphenyl)indol-3-yl]-4-(4-propylpiperazin-1-yl)piperidine-1-carboxamide
• SMILES: CCCN1CCN(C2CCN(C(=O)NC3(c4ccccc4OC(C)C)C(=O)N(S(=O)(=O)c4ccc(OC)cc4)c4ccc(C#N)cc43)CC2)CC1
• InChI: InChI=1S/C38H46N6O6S/c1-5-18-41-21-23-42(24-22-41)29-16-19-43(20-17-29)37(46)40-38(32-8-6-7-9-35(32)50-27(2)3)33-25-28(26-39)10-15-34(33)44(36(38)45)51(47,48)31-13-11-30(49-4)12-14-31/h6-15,25,27,29H,5,16-24H2,1-4H3,(H,40,46)
• InChIKey: SYKNOYBPAOVADL-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 135.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	714.89
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[5-cyano-1-(4-methoxyphenyl)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-methoxyphenyl)sulfonyl-2-oxo-3-(2-propan-2-yloxyphenyl)indol-3-yl]-4-(4-propylpiperazin-1-yl)piperidine-1-carboxamide (CID 67164899) is N-[5-cyano-1-(4-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)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(OC)cc4)c4ccc(C#N)cc43)CC2)CC1.

What is the InChIKey of N-[5-cyano-1-(4-methoxyphenyl)sulfonyl-2-oxo-3-(2-propan-2-yloxyphenyl)indol-3-yl]-4-(4-propylpiperazin-1-yl)piperidine-1-carboxamide?

The InChIKey is SYKNOYBPAOVADL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46N6O6S/c1-5-18-41-21-23-42(24-22-41)29-16-19-43(20-17-29)37(46)40-38(32-8-6-7-9-35(32)50-27(2)3)33-25-28(26-39)10-15-34(33)44(36(38)45)51(47,48)31-13-11-30(49-4)12-14-31/h6-15,25,27,29H,5,16-24H2,1-4H3,(H,40,46).

What are the key properties of N-[5-cyano-1-(4-methoxyphenyl)sulfonyl-2-oxo-3-(2-propan-2-yloxyphenyl)indol-3-yl]-4-(4-propylpiperazin-1-yl)piperidine-1-carboxamide?

N-[5-cyano-1-(4-methoxyphenyl)sulfonyl-2-oxo-3-(2-propan-2-yloxyphenyl)indol-3-yl]-4-(4-propylpiperazin-1-yl)piperidine-1-carboxamide has a molecular weight of 714.89 g/mol, XLogP of 4.53, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-cyano-1-(4-methoxyphenyl)sulfonyl-2-oxo-3-(2-propan-2-yloxyphenyl)indol-3-yl]-4-(4-propylpiperazin-1-yl)piperidine-1-carboxamide is sourced from PubChem (CID 67164899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).