N-[2-(dimethylamino)ethyl]-5-[(Z)-[5-[(E)-2-(4-fluorophenyl)sulfonylethenyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

C28H29FN4O4S — CID 90665596

IUPACN-[2-(dimethylamino)ethyl]-5-[(Z)-[5-[(E)-2-(4-fluorophenyl)sulfonylethenyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
SMILESCc1[nH]c(/C=C2\C(=O)Nc3ccc(/C=C/S(=O)(=O)c4ccc(F)cc4)cc32)c(C)c1C(=O)NCCN(C)C
InChIInChI=1S/C28H29FN4O4S/c1-17-25(31-18(2)26(17)28(35)30-12-13-33(3)4)16-23-22-15-19(5-10-24(22)32-27(23)34)11-14-38(36,37)21-8-6-20(29)7-9-21/h5-11,14-16,31H,12-13H2,1-4H3,(H,30,35)(H,32,34)/b14-11+,23-16-
InChIKeyKATJCNPQYUGNEL-AIEPUDQMSA-N
MW536.63 g/mol
LogP4.00
Rot. Bonds8

About N-[2-(dimethylamino)ethyl]-5-[(Z)-[5-[(E)-2-(4-fluorophenyl)sulfonylethenyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

N-[2-(dimethylamino)ethyl]-5-[(Z)-[5-[(E)-2-(4-fluorophenyl)sulfonylethenyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (PubChem CID 90665596) has the molecular formula C28H29FN4O4S and a molecular weight of 536.63 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-5-[(Z)-[5-[(E)-2-(4-fluorophenyl)sulfonylethenyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-5-[(Z)-[5-[(E)-2-(4-fluorophenyl)sulfonylethenyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
PubChem CID90665596
Molecular FormulaC28H29FN4O4S
Molecular Weight536.63 g/mol
Exact Mass536.19
IUPAC NameN-[2-(dimethylamino)ethyl]-5-[(Z)-[5-[(E)-2-(4-fluorophenyl)sulfonylethenyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
SMILESCc1[nH]c(/C=C2\C(=O)Nc3ccc(/C=C/S(=O)(=O)c4ccc(F)cc4)cc32)c(C)c1C(=O)NCCN(C)C
InChIInChI=1S/C28H29FN4O4S/c1-17-25(31-18(2)26(17)28(35)30-12-13-33(3)4)16-23-22-15-19(5-10-24(22)32-27(23)34)11-14-38(36,37)21-8-6-20(29)7-9-21/h5-11,14-16,31H,12-13H2,1-4H3,(H,30,35)(H,32,34)/b14-11+,23-16-
InChIKeyKATJCNPQYUGNEL-AIEPUDQMSA-N
XLogP4.00
TPSA111.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.63
LogP ≤ 54.00
H-Bond Donors ≤ 53
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 N-[2-(dimethylamino)ethyl]-5-[(Z)-[5-[(E)-2-(4-fluorophenyl)sulfonylethenyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-5-[(Z)-[5-[(E)-2-(4-fluorophenyl)sulfonylethenyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (CID 90665596) is N-[2-(dimethylamino)ethyl]-5-[(Z)-[5-[(E)-2-(4-fluorophenyl)sulfonylethenyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-5-[(Z)-[5-[(E)-2-(4-fluorophenyl)sulfonylethenyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-5-[(Z)-[5-[(E)-2-(4-fluorophenyl)sulfonylethenyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide is Cc1[nH]c(/C=C2\C(=O)Nc3ccc(/C=C/S(=O)(=O)c4ccc(F)cc4)cc32)c(C)c1C(=O)NCCN(C)C.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-5-[(Z)-[5-[(E)-2-(4-fluorophenyl)sulfonylethenyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?
The InChIKey is KATJCNPQYUGNEL-AIEPUDQMSA-N. The full InChI is InChI=1S/C28H29FN4O4S/c1-17-25(31-18(2)26(17)28(35)30-12-13-33(3)4)16-23-22-15-19(5-10-24(22)32-27(23)34)11-14-38(36,37)21-8-6-20(29)7-9-21/h5-11,14-16,31H,12-13H2,1-4H3,(H,30,35)(H,32,34)/b14-11+,23-16-.
What are the key properties of N-[2-(dimethylamino)ethyl]-5-[(Z)-[5-[(E)-2-(4-fluorophenyl)sulfonylethenyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?
N-[2-(dimethylamino)ethyl]-5-[(Z)-[5-[(E)-2-(4-fluorophenyl)sulfonylethenyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide has a molecular weight of 536.63 g/mol, XLogP of 4.00, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-5-[(Z)-[5-[(E)-2-(4-fluorophenyl)sulfonylethenyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 90665596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).