(1-formyl-2,3-dihydroindol-2-yl)-[4-methoxy-2-methyl-5-[4-[[1-methyl-5-[[2-(methylamino)-1-benzothiophen-5-yl]carbamoyl]pyrrol-3-yl]amino]-4-oxobutoxy]anilino]methanesulfonic acid;4-methyl-4-sulfanylpentanal

C43H52N6O9S3 — CID 142617396

About (1-formyl-2,3-dihydroindol-2-yl)-[4-methoxy-2-methyl-5-[4-[[1-methyl-5-[[2-(methylamino)-1-benzothiophen-5-yl]carbamoyl]pyrrol-3-yl]amino]-4-oxobutoxy]anilino]methanesulfonic acid;4-methyl-4-sulfanylpentanal

(1-formyl-2,3-dihydroindol-2-yl)-[4-methoxy-2-methyl-5-[4-[[1-methyl-5-[[2-(methylamino)-1-benzothiophen-5-yl]carbamoyl]pyrrol-3-yl]amino]-4-oxobutoxy]anilino]methanesulfonic acid;4-methyl-4-sulfanylpentanal (PubChem CID 142617396) has the molecular formula C43H52N6O9S3 and a molecular weight of 893.12 g/mol. Its IUPAC name is (1-formyl-2,3-dihydroindol-2-yl)-[4-methoxy-2-methyl-5-[4-[[1-methyl-5-[[2-(methylamino)-1-benzothiophen-5-yl]carbamoyl]pyrrol-3-yl]amino]-4-oxobutoxy]anilino]methanesulfonic acid;4-methyl-4-sulfanylpentanal.

Molecular Properties

• Compound Name: (1-formyl-2,3-dihydroindol-2-yl)-[4-methoxy-2-methyl-5-[4-[[1-methyl-5-[[2-(methylamino)-1-benzothiophen-5-yl]carbamoyl]pyrrol-3-yl]amino]-4-oxobutoxy]anilino]methanesulfonic acid;4-methyl-4-sulfanylpentanal
• PubChem CID: 142617396
• Molecular Formula: C43H52N6O9S3
• Molecular Weight: 893.12 g/mol
• Exact Mass: 892.30
• IUPAC Name: (1-formyl-2,3-dihydroindol-2-yl)-[4-methoxy-2-methyl-5-[4-[[1-methyl-5-[[2-(methylamino)-1-benzothiophen-5-yl]carbamoyl]pyrrol-3-yl]amino]-4-oxobutoxy]anilino]methanesulfonic acid;4-methyl-4-sulfanylpentanal
• SMILES: CC(C)(S)CCC=O.CNc1cc2cc(NC(=O)c3cc(NC(=O)CCCOc4cc(NC(C5Cc6ccccc6N5C=O)S(=O)(=O)O)c(C)cc4OC)cn3C)ccc2s1
• InChI: InChI=1S/C37H40N6O8S2.C6H12OS/c1-22-14-31(50-4)32(19-27(22)41-37(53(47,48)49)30-16-23-8-5-6-9-28(23)43(30)21-44)51-13-7-10-34(45)39-26-18-29(42(3)20-26)36(46)40-25-11-12-33-24(15-25)17-35(38-2)52-33;1-6(2,8)4-3-5-7/h5-6,8-9,11-12,14-15,17-21,30,37-38,41H,7,10,13,16H2,1-4H3,(H,39,45)(H,40,46)(H,47,48,49);5,8H,3-4H2,1-2H3
• InChIKey: CZHCSAXZQOIPTI-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 197.40 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	893.12
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1-formyl-2,3-dihydroindol-2-yl)-[4-methoxy-2-methyl-5-[4-[[1-methyl-5-[[2-(methylamino)-1-benzothiophen-5-yl]carbamoyl]pyrrol-3-yl]amino]-4-oxobutoxy]anilino]methanesulfonic acid;4-methyl-4-sulfanylpentanal?

The IUPAC name of (1-formyl-2,3-dihydroindol-2-yl)-[4-methoxy-2-methyl-5-[4-[[1-methyl-5-[[2-(methylamino)-1-benzothiophen-5-yl]carbamoyl]pyrrol-3-yl]amino]-4-oxobutoxy]anilino]methanesulfonic acid;4-methyl-4-sulfanylpentanal (CID 142617396) is (1-formyl-2,3-dihydroindol-2-yl)-[4-methoxy-2-methyl-5-[4-[[1-methyl-5-[[2-(methylamino)-1-benzothiophen-5-yl]carbamoyl]pyrrol-3-yl]amino]-4-oxobutoxy]anilino]methanesulfonic acid;4-methyl-4-sulfanylpentanal.

What is the SMILES notation for (1-formyl-2,3-dihydroindol-2-yl)-[4-methoxy-2-methyl-5-[4-[[1-methyl-5-[[2-(methylamino)-1-benzothiophen-5-yl]carbamoyl]pyrrol-3-yl]amino]-4-oxobutoxy]anilino]methanesulfonic acid;4-methyl-4-sulfanylpentanal?

The canonical SMILES for (1-formyl-2,3-dihydroindol-2-yl)-[4-methoxy-2-methyl-5-[4-[[1-methyl-5-[[2-(methylamino)-1-benzothiophen-5-yl]carbamoyl]pyrrol-3-yl]amino]-4-oxobutoxy]anilino]methanesulfonic acid;4-methyl-4-sulfanylpentanal is CC(C)(S)CCC=O.CNc1cc2cc(NC(=O)c3cc(NC(=O)CCCOc4cc(NC(C5Cc6ccccc6N5C=O)S(=O)(=O)O)c(C)cc4OC)cn3C)ccc2s1.

What is the InChIKey of (1-formyl-2,3-dihydroindol-2-yl)-[4-methoxy-2-methyl-5-[4-[[1-methyl-5-[[2-(methylamino)-1-benzothiophen-5-yl]carbamoyl]pyrrol-3-yl]amino]-4-oxobutoxy]anilino]methanesulfonic acid;4-methyl-4-sulfanylpentanal?

The InChIKey is CZHCSAXZQOIPTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N6O8S2.C6H12OS/c1-22-14-31(50-4)32(19-27(22)41-37(53(47,48)49)30-16-23-8-5-6-9-28(23)43(30)21-44)51-13-7-10-34(45)39-26-18-29(42(3)20-26)36(46)40-25-11-12-33-24(15-25)17-35(38-2)52-33;1-6(2,8)4-3-5-7/h5-6,8-9,11-12,14-15,17-21,30,37-38,41H,7,10,13,16H2,1-4H3,(H,39,45)(H,40,46)(H,47,48,49);5,8H,3-4H2,1-2H3.

What are the key properties of (1-formyl-2,3-dihydroindol-2-yl)-[4-methoxy-2-methyl-5-[4-[[1-methyl-5-[[2-(methylamino)-1-benzothiophen-5-yl]carbamoyl]pyrrol-3-yl]amino]-4-oxobutoxy]anilino]methanesulfonic acid;4-methyl-4-sulfanylpentanal?

(1-formyl-2,3-dihydroindol-2-yl)-[4-methoxy-2-methyl-5-[4-[[1-methyl-5-[[2-(methylamino)-1-benzothiophen-5-yl]carbamoyl]pyrrol-3-yl]amino]-4-oxobutoxy]anilino]methanesulfonic acid;4-methyl-4-sulfanylpentanal has a molecular weight of 893.12 g/mol, XLogP of 7.54, 18 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1-formyl-2,3-dihydroindol-2-yl)-[4-methoxy-2-methyl-5-[4-[[1-methyl-5-[[2-(methylamino)-1-benzothiophen-5-yl]carbamoyl]pyrrol-3-yl]amino]-4-oxobutoxy]anilino]methanesulfonic acid;4-methyl-4-sulfanylpentanal is sourced from PubChem (CID 142617396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).