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

C30H33FN4O4S — CID 90665589

IUPACN-[2-(diethylamino)ethyl]-5-[(Z)-[5-[(E)-2-(4-fluorophenyl)sulfonylethenyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
SMILESCCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(/C=C/S(=O)(=O)c4ccc(F)cc4)cc32)c1C
InChIInChI=1S/C30H33FN4O4S/c1-5-35(6-2)15-14-32-30(37)28-19(3)27(33-20(28)4)18-25-24-17-21(7-12-26(24)34-29(25)36)13-16-40(38,39)23-10-8-22(31)9-11-23/h7-13,16-18,33H,5-6,14-15H2,1-4H3,(H,32,37)(H,34,36)/b16-13+,25-18-
InChIKeyPMVXUJDJRVXDRJ-MOAJBTABSA-N
MW564.68 g/mol
LogP4.78
Rot. Bonds10

About N-[2-(diethylamino)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-(diethylamino)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 90665589) has the molecular formula C30H33FN4O4S and a molecular weight of 564.68 g/mol. Its IUPAC name is N-[2-(diethylamino)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-(diethylamino)ethyl]-5-[(Z)-[5-[(E)-2-(4-fluorophenyl)sulfonylethenyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
PubChem CID90665589
Molecular FormulaC30H33FN4O4S
Molecular Weight564.68 g/mol
Exact Mass564.22
IUPAC NameN-[2-(diethylamino)ethyl]-5-[(Z)-[5-[(E)-2-(4-fluorophenyl)sulfonylethenyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
SMILESCCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(/C=C/S(=O)(=O)c4ccc(F)cc4)cc32)c1C
InChIInChI=1S/C30H33FN4O4S/c1-5-35(6-2)15-14-32-30(37)28-19(3)27(33-20(28)4)18-25-24-17-21(7-12-26(24)34-29(25)36)13-16-40(38,39)23-10-8-22(31)9-11-23/h7-13,16-18,33H,5-6,14-15H2,1-4H3,(H,32,37)(H,34,36)/b16-13+,25-18-
InChIKeyPMVXUJDJRVXDRJ-MOAJBTABSA-N
XLogP4.78
TPSA111.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.68
LogP ≤ 54.78
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-(diethylamino)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-(diethylamino)ethyl]-5-[(Z)-[5-[(E)-2-(4-fluorophenyl)sulfonylethenyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (CID 90665589) is N-[2-(diethylamino)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-(diethylamino)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-(diethylamino)ethyl]-5-[(Z)-[5-[(E)-2-(4-fluorophenyl)sulfonylethenyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide is CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(/C=C/S(=O)(=O)c4ccc(F)cc4)cc32)c1C.
What is the InChIKey of N-[2-(diethylamino)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 PMVXUJDJRVXDRJ-MOAJBTABSA-N. The full InChI is InChI=1S/C30H33FN4O4S/c1-5-35(6-2)15-14-32-30(37)28-19(3)27(33-20(28)4)18-25-24-17-21(7-12-26(24)34-29(25)36)13-16-40(38,39)23-10-8-22(31)9-11-23/h7-13,16-18,33H,5-6,14-15H2,1-4H3,(H,32,37)(H,34,36)/b16-13+,25-18-.
What are the key properties of N-[2-(diethylamino)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-(diethylamino)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 564.68 g/mol, XLogP of 4.78, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)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 90665589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).