5-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-4-oxopentanoic acid;bis(N-[2-(diethylamino)ethyl]-5-[(Z)-[5-(2,5-dioxohexyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide);methyl 5-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-4-oxopentanoate

C111H142N16O18 — CID 158505339

About 5-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-4-oxopentanoic acid;bis(N-[2-(diethylamino)ethyl]-5-[(Z)-[5-(2,5-dioxohexyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide);methyl 5-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-4-oxopentanoate

5-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-4-oxopentanoic acid;bis(N-[2-(diethylamino)ethyl]-5-[(Z)-[5-(2,5-dioxohexyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide);methyl 5-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-4-oxopentanoate (PubChem CID 158505339) has the molecular formula C111H142N16O18 and a molecular weight of 1988.45 g/mol. Its IUPAC name is 5-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-4-oxopentanoic acid;bis(N-[2-(diethylamino)ethyl]-5-[(Z)-[5-(2,5-dioxohexyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide);methyl 5-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-4-oxopentanoate.

Molecular Properties

• Compound Name: 5-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-4-oxopentanoic acid;bis(N-[2-(diethylamino)ethyl]-5-[(Z)-[5-(2,5-dioxohexyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide);methyl 5-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-4-oxopentanoate
• PubChem CID: 158505339
• Molecular Formula: C111H142N16O18
• Molecular Weight: 1988.45 g/mol
• Exact Mass: 1987.07
• IUPAC Name: 5-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-4-oxopentanoic acid;bis(N-[2-(diethylamino)ethyl]-5-[(Z)-[5-(2,5-dioxohexyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide);methyl 5-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-4-oxopentanoate
• SMILES: CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(CC(=O)CCC(=O)O)cc32)c1C.CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(CC(=O)CCC(=O)OC)cc32)c1C.CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(CC(=O)CCC(C)=O)cc32)c1C.CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(CC(=O)CCC(C)=O)cc32)c1C
• InChI: InChI=1S/C28H36N4O5.2C28H36N4O4.C27H34N4O5/c1-6-32(7-2)13-12-29-28(36)26-17(3)24(30-18(26)4)16-22-21-15-19(8-10-23(21)31-27(22)35)14-20(33)9-11-25(34)37-5;2*1-6-32(7-2)13-12-29-28(36)26-18(4)25(30-19(26)5)16-23-22-15-20(9-11-24(22)31-27(23)35)14-21(34)10-8-17(3)33;1-5-31(6-2)12-11-28-27(36)25-16(3)23(29-17(25)4)15-21-20-14-18(7-9-22(20)30-26(21)35)13-19(32)8-10-24(33)34/h8,10,15-16,30H,6-7,9,11-14H2,1-5H3,(H,29,36)(H,31,35);2*9,11,15-16,30H,6-8,10,12-14H2,1-5H3,(H,29,36)(H,31,35);7,9,14-15,29H,5-6,8,10-13H2,1-4H3,(H,28,36)(H,30,35)(H,33,34)/b22-16-;2*23-16-;21-15-
• InChIKey: HKKALAWYONZHBC-PLIDMCIISA-N
• XLogP: 13.79
• TPSA: 474.94 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 21
• Rotatable Bonds: 48
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1988.45
LogP ≤ 5	13.79
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-4-oxopentanoic acid;bis(N-[2-(diethylamino)ethyl]-5-[(Z)-[5-(2,5-dioxohexyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide);methyl 5-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-4-oxopentanoate?

The IUPAC name of 5-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-4-oxopentanoic acid;bis(N-[2-(diethylamino)ethyl]-5-[(Z)-[5-(2,5-dioxohexyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide);methyl 5-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-4-oxopentanoate (CID 158505339) is 5-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-4-oxopentanoic acid;bis(N-[2-(diethylamino)ethyl]-5-[(Z)-[5-(2,5-dioxohexyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide);methyl 5-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-4-oxopentanoate.

What is the SMILES notation for 5-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-4-oxopentanoic acid;bis(N-[2-(diethylamino)ethyl]-5-[(Z)-[5-(2,5-dioxohexyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide);methyl 5-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-4-oxopentanoate?

The canonical SMILES for 5-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-4-oxopentanoic acid;bis(N-[2-(diethylamino)ethyl]-5-[(Z)-[5-(2,5-dioxohexyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide);methyl 5-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-4-oxopentanoate is CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(CC(=O)CCC(=O)O)cc32)c1C.CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(CC(=O)CCC(=O)OC)cc32)c1C.CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(CC(=O)CCC(C)=O)cc32)c1C.CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(CC(=O)CCC(C)=O)cc32)c1C.

What is the InChIKey of 5-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-4-oxopentanoic acid;bis(N-[2-(diethylamino)ethyl]-5-[(Z)-[5-(2,5-dioxohexyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide);methyl 5-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-4-oxopentanoate?

The InChIKey is HKKALAWYONZHBC-PLIDMCIISA-N. The full InChI is InChI=1S/C28H36N4O5.2C28H36N4O4.C27H34N4O5/c1-6-32(7-2)13-12-29-28(36)26-17(3)24(30-18(26)4)16-22-21-15-19(8-10-23(21)31-27(22)35)14-20(33)9-11-25(34)37-5;2*1-6-32(7-2)13-12-29-28(36)26-18(4)25(30-19(26)5)16-23-22-15-20(9-11-24(22)31-27(23)35)14-21(34)10-8-17(3)33;1-5-31(6-2)12-11-28-27(36)25-16(3)23(29-17(25)4)15-21-20-14-18(7-9-22(20)30-26(21)35)13-19(32)8-10-24(33)34/h8,10,15-16,30H,6-7,9,11-14H2,1-5H3,(H,29,36)(H,31,35);2*9,11,15-16,30H,6-8,10,12-14H2,1-5H3,(H,29,36)(H,31,35);7,9,14-15,29H,5-6,8,10-13H2,1-4H3,(H,28,36)(H,30,35)(H,33,34)/b22-16-;2*23-16-;21-15-.

What are the key properties of 5-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-4-oxopentanoic acid;bis(N-[2-(diethylamino)ethyl]-5-[(Z)-[5-(2,5-dioxohexyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide);methyl 5-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-4-oxopentanoate?

5-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-4-oxopentanoic acid;bis(N-[2-(diethylamino)ethyl]-5-[(Z)-[5-(2,5-dioxohexyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide);methyl 5-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-4-oxopentanoate has a molecular weight of 1988.45 g/mol, XLogP of 13.79, 48 rotatable bonds, 13 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-4-oxopentanoic acid;bis(N-[2-(diethylamino)ethyl]-5-[(Z)-[5-(2,5-dioxohexyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide);methyl 5-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-4-oxopentanoate is sourced from PubChem (CID 158505339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).