N-[3-[1-[2-hydroxy-1-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]ethyl]piperidin-4-yl]-1H-indol-5-yl]methanesulfonamide

C30H35F3N4O4S — CID 11721374

About N-[3-[1-[2-hydroxy-1-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]ethyl]piperidin-4-yl]-1H-indol-5-yl]methanesulfonamide

N-[3-[1-[2-hydroxy-1-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]ethyl]piperidin-4-yl]-1H-indol-5-yl]methanesulfonamide (PubChem CID 11721374) has the molecular formula C30H35F3N4O4S and a molecular weight of 604.70 g/mol. Its IUPAC name is N-[3-[1-[2-hydroxy-1-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]ethyl]piperidin-4-yl]-1H-indol-5-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[3-[1-[2-hydroxy-1-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]ethyl]piperidin-4-yl]-1H-indol-5-yl]methanesulfonamide
• PubChem CID: 11721374
• Molecular Formula: C30H35F3N4O4S
• Molecular Weight: 604.70 g/mol
• Exact Mass: 604.23
• IUPAC Name: N-[3-[1-[2-hydroxy-1-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]ethyl]piperidin-4-yl]-1H-indol-5-yl]methanesulfonamide
• SMILES: CS(=O)(=O)Nc1ccc2[nH]cc(C3CCN(C(CO)C4CCN(C(=O)/C=C/c5cc(F)c(F)c(F)c5)CC4)CC3)c2c1
• InChI: InChI=1S/C30H35F3N4O4S/c1-42(40,41)35-22-3-4-27-23(16-22)24(17-34-27)20-6-10-36(11-7-20)28(18-38)21-8-12-37(13-9-21)29(39)5-2-19-14-25(31)30(33)26(32)15-19/h2-5,14-17,20-21,28,34-35,38H,6-13,18H2,1H3/b5-2+
• InChIKey: LWCOKLASNGTQPC-GORDUTHDSA-N
• XLogP: 4.45
• TPSA: 105.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.70
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[2-hydroxy-1-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]ethyl]piperidin-4-yl]-1H-indol-5-yl]methanesulfonamide?

The IUPAC name of N-[3-[1-[2-hydroxy-1-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]ethyl]piperidin-4-yl]-1H-indol-5-yl]methanesulfonamide (CID 11721374) is N-[3-[1-[2-hydroxy-1-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]ethyl]piperidin-4-yl]-1H-indol-5-yl]methanesulfonamide.

What is the SMILES notation for N-[3-[1-[2-hydroxy-1-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]ethyl]piperidin-4-yl]-1H-indol-5-yl]methanesulfonamide?

The canonical SMILES for N-[3-[1-[2-hydroxy-1-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]ethyl]piperidin-4-yl]-1H-indol-5-yl]methanesulfonamide is CS(=O)(=O)Nc1ccc2[nH]cc(C3CCN(C(CO)C4CCN(C(=O)/C=C/c5cc(F)c(F)c(F)c5)CC4)CC3)c2c1.

What is the InChIKey of N-[3-[1-[2-hydroxy-1-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]ethyl]piperidin-4-yl]-1H-indol-5-yl]methanesulfonamide?

The InChIKey is LWCOKLASNGTQPC-GORDUTHDSA-N. The full InChI is InChI=1S/C30H35F3N4O4S/c1-42(40,41)35-22-3-4-27-23(16-22)24(17-34-27)20-6-10-36(11-7-20)28(18-38)21-8-12-37(13-9-21)29(39)5-2-19-14-25(31)30(33)26(32)15-19/h2-5,14-17,20-21,28,34-35,38H,6-13,18H2,1H3/b5-2+.

What are the key properties of N-[3-[1-[2-hydroxy-1-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]ethyl]piperidin-4-yl]-1H-indol-5-yl]methanesulfonamide?

N-[3-[1-[2-hydroxy-1-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]ethyl]piperidin-4-yl]-1H-indol-5-yl]methanesulfonamide has a molecular weight of 604.70 g/mol, XLogP of 4.45, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[2-hydroxy-1-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]ethyl]piperidin-4-yl]-1H-indol-5-yl]methanesulfonamide is sourced from PubChem (CID 11721374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).