1-[2-[4-fluoro-2-[(5-sulfamoyl-2,3-dihydro-1H-inden-1-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-[(2E,4Z)-hexa-2,4-dien-3-yl]indazole-3-carboxamide

C30H33FN6O5S — CID 118346655

About 1-[2-[4-fluoro-2-[(5-sulfamoyl-2,3-dihydro-1H-inden-1-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-[(2E,4Z)-hexa-2,4-dien-3-yl]indazole-3-carboxamide

1-[2-[4-fluoro-2-[(5-sulfamoyl-2,3-dihydro-1H-inden-1-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-[(2E,4Z)-hexa-2,4-dien-3-yl]indazole-3-carboxamide (PubChem CID 118346655) has the molecular formula C30H33FN6O5S and a molecular weight of 608.70 g/mol. Its IUPAC name is 1-[2-[4-fluoro-2-[(5-sulfamoyl-2,3-dihydro-1H-inden-1-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-[(2E,4Z)-hexa-2,4-dien-3-yl]indazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[4-fluoro-2-[(5-sulfamoyl-2,3-dihydro-1H-inden-1-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-[(2E,4Z)-hexa-2,4-dien-3-yl]indazole-3-carboxamide
• PubChem CID: 118346655
• Molecular Formula: C30H33FN6O5S
• Molecular Weight: 608.70 g/mol
• Exact Mass: 608.22
• IUPAC Name: 1-[2-[4-fluoro-2-[(5-sulfamoyl-2,3-dihydro-1H-inden-1-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-[(2E,4Z)-hexa-2,4-dien-3-yl]indazole-3-carboxamide
• SMILES: C/C=C\C(=C/C)c1ccc2c(c1)c(C(N)=O)nn2CC(=O)N1CC(F)CC1C(=O)NC1CCc2cc(S(N)(=O)=O)ccc21
• InChI: InChI=1S/C30H33FN6O5S/c1-3-5-17(4-2)18-7-11-25-23(13-18)28(29(32)39)35-37(25)16-27(38)36-15-20(31)14-26(36)30(40)34-24-10-6-19-12-21(43(33,41)42)8-9-22(19)24/h3-5,7-9,11-13,20,24,26H,6,10,14-16H2,1-2H3,(H2,32,39)(H,34,40)(H2,33,41,42)/b5-3-,17-4+
• InChIKey: LRNBPWUXCXPTBD-JUSIWEQSSA-N
• XLogP: 2.50
• TPSA: 170.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.70
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-fluoro-2-[(5-sulfamoyl-2,3-dihydro-1H-inden-1-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-[(2E,4Z)-hexa-2,4-dien-3-yl]indazole-3-carboxamide?

The IUPAC name of 1-[2-[4-fluoro-2-[(5-sulfamoyl-2,3-dihydro-1H-inden-1-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-[(2E,4Z)-hexa-2,4-dien-3-yl]indazole-3-carboxamide (CID 118346655) is 1-[2-[4-fluoro-2-[(5-sulfamoyl-2,3-dihydro-1H-inden-1-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-[(2E,4Z)-hexa-2,4-dien-3-yl]indazole-3-carboxamide.

What is the SMILES notation for 1-[2-[4-fluoro-2-[(5-sulfamoyl-2,3-dihydro-1H-inden-1-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-[(2E,4Z)-hexa-2,4-dien-3-yl]indazole-3-carboxamide?

The canonical SMILES for 1-[2-[4-fluoro-2-[(5-sulfamoyl-2,3-dihydro-1H-inden-1-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-[(2E,4Z)-hexa-2,4-dien-3-yl]indazole-3-carboxamide is C/C=C\C(=C/C)c1ccc2c(c1)c(C(N)=O)nn2CC(=O)N1CC(F)CC1C(=O)NC1CCc2cc(S(N)(=O)=O)ccc21.

What is the InChIKey of 1-[2-[4-fluoro-2-[(5-sulfamoyl-2,3-dihydro-1H-inden-1-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-[(2E,4Z)-hexa-2,4-dien-3-yl]indazole-3-carboxamide?

The InChIKey is LRNBPWUXCXPTBD-JUSIWEQSSA-N. The full InChI is InChI=1S/C30H33FN6O5S/c1-3-5-17(4-2)18-7-11-25-23(13-18)28(29(32)39)35-37(25)16-27(38)36-15-20(31)14-26(36)30(40)34-24-10-6-19-12-21(43(33,41)42)8-9-22(19)24/h3-5,7-9,11-13,20,24,26H,6,10,14-16H2,1-2H3,(H2,32,39)(H,34,40)(H2,33,41,42)/b5-3-,17-4+.

What are the key properties of 1-[2-[4-fluoro-2-[(5-sulfamoyl-2,3-dihydro-1H-inden-1-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-[(2E,4Z)-hexa-2,4-dien-3-yl]indazole-3-carboxamide?

1-[2-[4-fluoro-2-[(5-sulfamoyl-2,3-dihydro-1H-inden-1-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-[(2E,4Z)-hexa-2,4-dien-3-yl]indazole-3-carboxamide has a molecular weight of 608.70 g/mol, XLogP of 2.50, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-fluoro-2-[(5-sulfamoyl-2,3-dihydro-1H-inden-1-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-[(2E,4Z)-hexa-2,4-dien-3-yl]indazole-3-carboxamide is sourced from PubChem (CID 118346655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).