2-[[5-[(Z)-[5-[(4-carboxy-6-nitrocyclohexa-1,3-dien-1-yl)methylsulfonyl]-2-oxo-5,6-dihydro-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl-diethylazanium

C30H38N5O8S+ — CID 59078887

About 2-[[5-[(Z)-[5-[(4-carboxy-6-nitrocyclohexa-1,3-dien-1-yl)methylsulfonyl]-2-oxo-5,6-dihydro-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl-diethylazanium

2-[[5-[(Z)-[5-[(4-carboxy-6-nitrocyclohexa-1,3-dien-1-yl)methylsulfonyl]-2-oxo-5,6-dihydro-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl-diethylazanium (PubChem CID 59078887) has the molecular formula C30H38N5O8S+ and a molecular weight of 628.73 g/mol. Its IUPAC name is 2-[[5-[(Z)-[5-[(4-carboxy-6-nitrocyclohexa-1,3-dien-1-yl)methylsulfonyl]-2-oxo-5,6-dihydro-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl-diethylazanium.

Molecular Properties

• Compound Name: 2-[[5-[(Z)-[5-[(4-carboxy-6-nitrocyclohexa-1,3-dien-1-yl)methylsulfonyl]-2-oxo-5,6-dihydro-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl-diethylazanium
• PubChem CID: 59078887
• Molecular Formula: C30H38N5O8S+
• Molecular Weight: 628.73 g/mol
• Exact Mass: 628.24
• IUPAC Name: 2-[[5-[(Z)-[5-[(4-carboxy-6-nitrocyclohexa-1,3-dien-1-yl)methylsulfonyl]-2-oxo-5,6-dihydro-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl-diethylazanium
• SMILES: CC[NH+](CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)NC3=CCC(S(=O)(=O)CC4=CC=C(C(=O)O)CC4[N+](=O)[O-])C=C32)c1C
• InChI: InChI=1S/C30H37N5O8S/c1-5-34(6-2)12-11-31-29(37)27-17(3)25(32-18(27)4)15-23-22-14-21(9-10-24(22)33-28(23)36)44(42,43)16-20-8-7-19(30(38)39)13-26(20)35(40)41/h7-8,10,14-15,21,26,32H,5-6,9,11-13,16H2,1-4H3,(H,31,37)(H,33,36)(H,38,39)/p+1/b23-15-
• InChIKey: IUMZQVCOZAPYLH-HAHDFKILSA-O
• XLogP: 0.78
• TPSA: 193.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.73
LogP ≤ 5	0.78
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(Z)-[5-[(4-carboxy-6-nitrocyclohexa-1,3-dien-1-yl)methylsulfonyl]-2-oxo-5,6-dihydro-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl-diethylazanium?

The IUPAC name of 2-[[5-[(Z)-[5-[(4-carboxy-6-nitrocyclohexa-1,3-dien-1-yl)methylsulfonyl]-2-oxo-5,6-dihydro-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl-diethylazanium (CID 59078887) is 2-[[5-[(Z)-[5-[(4-carboxy-6-nitrocyclohexa-1,3-dien-1-yl)methylsulfonyl]-2-oxo-5,6-dihydro-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl-diethylazanium.

What is the SMILES notation for 2-[[5-[(Z)-[5-[(4-carboxy-6-nitrocyclohexa-1,3-dien-1-yl)methylsulfonyl]-2-oxo-5,6-dihydro-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl-diethylazanium?

The canonical SMILES for 2-[[5-[(Z)-[5-[(4-carboxy-6-nitrocyclohexa-1,3-dien-1-yl)methylsulfonyl]-2-oxo-5,6-dihydro-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl-diethylazanium is CC[NH+](CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)NC3=CCC(S(=O)(=O)CC4=CC=C(C(=O)O)CC4[N+](=O)[O-])C=C32)c1C.

What is the InChIKey of 2-[[5-[(Z)-[5-[(4-carboxy-6-nitrocyclohexa-1,3-dien-1-yl)methylsulfonyl]-2-oxo-5,6-dihydro-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl-diethylazanium?

The InChIKey is IUMZQVCOZAPYLH-HAHDFKILSA-O. The full InChI is InChI=1S/C30H37N5O8S/c1-5-34(6-2)12-11-31-29(37)27-17(3)25(32-18(27)4)15-23-22-14-21(9-10-24(22)33-28(23)36)44(42,43)16-20-8-7-19(30(38)39)13-26(20)35(40)41/h7-8,10,14-15,21,26,32H,5-6,9,11-13,16H2,1-4H3,(H,31,37)(H,33,36)(H,38,39)/p+1/b23-15-.

What are the key properties of 2-[[5-[(Z)-[5-[(4-carboxy-6-nitrocyclohexa-1,3-dien-1-yl)methylsulfonyl]-2-oxo-5,6-dihydro-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl-diethylazanium?

2-[[5-[(Z)-[5-[(4-carboxy-6-nitrocyclohexa-1,3-dien-1-yl)methylsulfonyl]-2-oxo-5,6-dihydro-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl-diethylazanium has a molecular weight of 628.73 g/mol, XLogP of 0.78, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[(Z)-[5-[(4-carboxy-6-nitrocyclohexa-1,3-dien-1-yl)methylsulfonyl]-2-oxo-5,6-dihydro-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl-diethylazanium is sourced from PubChem (CID 59078887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).