2-[[5-[(Z)-[5-[[4-(carboxymethyl)phenyl]methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl-diethylazanium chloride

C31H37ClN4O6S — CID 158956677

IUPAC2-[[5-[(Z)-[5-[[4-(carboxymethyl)phenyl]methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl-diethylazanium chloride
SMILESCC[NH+](CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)Cc4ccc(CC(=O)O)cc4)cc32)c1C.[Cl-]
InChIInChI=1S/C31H36N4O6S.ClH/c1-5-35(6-2)14-13-32-31(39)29-19(3)27(33-20(29)4)17-25-24-16-23(11-12-26(24)34-30(25)38)42(40,41)18-22-9-7-21(8-10-22)15-28(36)37;/h7-12,16-17,33H,5-6,13-15,18H2,1-4H3,(H,32,39)(H,34,38)(H,36,37);1H/b25-17-;
InChIKeyFBUWYHWARKJYFC-JVKBBZCWSA-N
MW629.18 g/mol
LogP-0.62
Rot. Bonds12

About 2-[[5-[(Z)-[5-[[4-(carboxymethyl)phenyl]methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl-diethylazanium chloride

2-[[5-[(Z)-[5-[[4-(carboxymethyl)phenyl]methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl-diethylazanium chloride (PubChem CID 158956677) has the molecular formula C31H37ClN4O6S and a molecular weight of 629.18 g/mol. Its IUPAC name is 2-[[5-[(Z)-[5-[[4-(carboxymethyl)phenyl]methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl-diethylazanium chloride.

Molecular Properties

Compound Name2-[[5-[(Z)-[5-[[4-(carboxymethyl)phenyl]methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl-diethylazanium chloride
PubChem CID158956677
Molecular FormulaC31H37ClN4O6S
Molecular Weight629.18 g/mol
Exact Mass628.21
IUPAC Name2-[[5-[(Z)-[5-[[4-(carboxymethyl)phenyl]methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl-diethylazanium chloride
SMILESCC[NH+](CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)Cc4ccc(CC(=O)O)cc4)cc32)c1C.[Cl-]
InChIInChI=1S/C31H36N4O6S.ClH/c1-5-35(6-2)14-13-32-31(39)29-19(3)27(33-20(29)4)17-25-24-16-23(11-12-26(24)34-30(25)38)42(40,41)18-22-9-7-21(8-10-22)15-28(36)37;/h7-12,16-17,33H,5-6,13-15,18H2,1-4H3,(H,32,39)(H,34,38)(H,36,37);1H/b25-17-;
InChIKeyFBUWYHWARKJYFC-JVKBBZCWSA-N
XLogP-0.62
TPSA149.87 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.18
LogP ≤ 5-0.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(Z)-[5-[[4-(carboxymethyl)phenyl]methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl-diethylazanium chloride?
The IUPAC name of 2-[[5-[(Z)-[5-[[4-(carboxymethyl)phenyl]methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl-diethylazanium chloride (CID 158956677) is 2-[[5-[(Z)-[5-[[4-(carboxymethyl)phenyl]methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl-diethylazanium chloride.
What is the SMILES notation for 2-[[5-[(Z)-[5-[[4-(carboxymethyl)phenyl]methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl-diethylazanium chloride?
The canonical SMILES for 2-[[5-[(Z)-[5-[[4-(carboxymethyl)phenyl]methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl-diethylazanium chloride is CC[NH+](CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)Cc4ccc(CC(=O)O)cc4)cc32)c1C.[Cl-].
What is the InChIKey of 2-[[5-[(Z)-[5-[[4-(carboxymethyl)phenyl]methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl-diethylazanium chloride?
The InChIKey is FBUWYHWARKJYFC-JVKBBZCWSA-N. The full InChI is InChI=1S/C31H36N4O6S.ClH/c1-5-35(6-2)14-13-32-31(39)29-19(3)27(33-20(29)4)17-25-24-16-23(11-12-26(24)34-30(25)38)42(40,41)18-22-9-7-21(8-10-22)15-28(36)37;/h7-12,16-17,33H,5-6,13-15,18H2,1-4H3,(H,32,39)(H,34,38)(H,36,37);1H/b25-17-;.
What are the key properties of 2-[[5-[(Z)-[5-[[4-(carboxymethyl)phenyl]methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl-diethylazanium chloride?
2-[[5-[(Z)-[5-[[4-(carboxymethyl)phenyl]methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl-diethylazanium chloride has a molecular weight of 629.18 g/mol, XLogP of -0.62, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(Z)-[5-[[4-(carboxymethyl)phenyl]methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl-diethylazanium chloride is sourced from PubChem (CID 158956677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).