4-methoxy-N-[(2S)-4-methyl-1-[2-[(E)-3-methylsulfonylprop-2-enoyl]-2-[[(3S)-2-oxopyrrolidin-3-yl]methyl]hydrazinyl]-1-oxopentan-2-yl]-1H-indole-2-carboxamide

C25H33N5O7S — CID 165384318

About 4-methoxy-N-[(2S)-4-methyl-1-[2-[(E)-3-methylsulfonylprop-2-enoyl]-2-[[(3S)-2-oxopyrrolidin-3-yl]methyl]hydrazinyl]-1-oxopentan-2-yl]-1H-indole-2-carboxamide

4-methoxy-N-[(2S)-4-methyl-1-[2-[(E)-3-methylsulfonylprop-2-enoyl]-2-[[(3S)-2-oxopyrrolidin-3-yl]methyl]hydrazinyl]-1-oxopentan-2-yl]-1H-indole-2-carboxamide (PubChem CID 165384318) has the molecular formula C25H33N5O7S and a molecular weight of 547.63 g/mol. Its IUPAC name is 4-methoxy-N-[(2S)-4-methyl-1-[2-[(E)-3-methylsulfonylprop-2-enoyl]-2-[[(3S)-2-oxopyrrolidin-3-yl]methyl]hydrazinyl]-1-oxopentan-2-yl]-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: 4-methoxy-N-[(2S)-4-methyl-1-[2-[(E)-3-methylsulfonylprop-2-enoyl]-2-[[(3S)-2-oxopyrrolidin-3-yl]methyl]hydrazinyl]-1-oxopentan-2-yl]-1H-indole-2-carboxamide
• PubChem CID: 165384318
• Molecular Formula: C25H33N5O7S
• Molecular Weight: 547.63 g/mol
• Exact Mass: 547.21
• IUPAC Name: 4-methoxy-N-[(2S)-4-methyl-1-[2-[(E)-3-methylsulfonylprop-2-enoyl]-2-[[(3S)-2-oxopyrrolidin-3-yl]methyl]hydrazinyl]-1-oxopentan-2-yl]-1H-indole-2-carboxamide
• SMILES: COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)NN(C[C@@H]3CCNC3=O)C(=O)/C=C/S(C)(=O)=O)cc12
• InChI: InChI=1S/C25H33N5O7S/c1-15(2)12-19(28-24(33)20-13-17-18(27-20)6-5-7-21(17)37-3)25(34)29-30(14-16-8-10-26-23(16)32)22(31)9-11-38(4,35)36/h5-7,9,11,13,15-16,19,27H,8,10,12,14H2,1-4H3,(H,26,32)(H,28,33)(H,29,34)/b11-9+/t16-,19-/m0/s1
• InChIKey: WQLYPRDWJMHQAJ-UCDJQPBSSA-N
• XLogP: 0.88
• TPSA: 166.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.63
LogP ≤ 5	0.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[(2S)-4-methyl-1-[2-[(E)-3-methylsulfonylprop-2-enoyl]-2-[[(3S)-2-oxopyrrolidin-3-yl]methyl]hydrazinyl]-1-oxopentan-2-yl]-1H-indole-2-carboxamide?

The IUPAC name of 4-methoxy-N-[(2S)-4-methyl-1-[2-[(E)-3-methylsulfonylprop-2-enoyl]-2-[[(3S)-2-oxopyrrolidin-3-yl]methyl]hydrazinyl]-1-oxopentan-2-yl]-1H-indole-2-carboxamide (CID 165384318) is 4-methoxy-N-[(2S)-4-methyl-1-[2-[(E)-3-methylsulfonylprop-2-enoyl]-2-[[(3S)-2-oxopyrrolidin-3-yl]methyl]hydrazinyl]-1-oxopentan-2-yl]-1H-indole-2-carboxamide.

What is the SMILES notation for 4-methoxy-N-[(2S)-4-methyl-1-[2-[(E)-3-methylsulfonylprop-2-enoyl]-2-[[(3S)-2-oxopyrrolidin-3-yl]methyl]hydrazinyl]-1-oxopentan-2-yl]-1H-indole-2-carboxamide?

The canonical SMILES for 4-methoxy-N-[(2S)-4-methyl-1-[2-[(E)-3-methylsulfonylprop-2-enoyl]-2-[[(3S)-2-oxopyrrolidin-3-yl]methyl]hydrazinyl]-1-oxopentan-2-yl]-1H-indole-2-carboxamide is COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)NN(C[C@@H]3CCNC3=O)C(=O)/C=C/S(C)(=O)=O)cc12.

What is the InChIKey of 4-methoxy-N-[(2S)-4-methyl-1-[2-[(E)-3-methylsulfonylprop-2-enoyl]-2-[[(3S)-2-oxopyrrolidin-3-yl]methyl]hydrazinyl]-1-oxopentan-2-yl]-1H-indole-2-carboxamide?

The InChIKey is WQLYPRDWJMHQAJ-UCDJQPBSSA-N. The full InChI is InChI=1S/C25H33N5O7S/c1-15(2)12-19(28-24(33)20-13-17-18(27-20)6-5-7-21(17)37-3)25(34)29-30(14-16-8-10-26-23(16)32)22(31)9-11-38(4,35)36/h5-7,9,11,13,15-16,19,27H,8,10,12,14H2,1-4H3,(H,26,32)(H,28,33)(H,29,34)/b11-9+/t16-,19-/m0/s1.

What are the key properties of 4-methoxy-N-[(2S)-4-methyl-1-[2-[(E)-3-methylsulfonylprop-2-enoyl]-2-[[(3S)-2-oxopyrrolidin-3-yl]methyl]hydrazinyl]-1-oxopentan-2-yl]-1H-indole-2-carboxamide?

4-methoxy-N-[(2S)-4-methyl-1-[2-[(E)-3-methylsulfonylprop-2-enoyl]-2-[[(3S)-2-oxopyrrolidin-3-yl]methyl]hydrazinyl]-1-oxopentan-2-yl]-1H-indole-2-carboxamide has a molecular weight of 547.63 g/mol, XLogP of 0.88, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methoxy-N-[(2S)-4-methyl-1-[2-[(E)-3-methylsulfonylprop-2-enoyl]-2-[[(3S)-2-oxopyrrolidin-3-yl]methyl]hydrazinyl]-1-oxopentan-2-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 165384318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).