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

C31H35FN4O4S — CID 90665598

IUPACN-[3-(diethylamino)propyl]-5-[(Z)-[5-[(E)-2-(4-fluorophenyl)sulfonylethenyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
SMILESCCN(CC)CCCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(/C=C/S(=O)(=O)c4ccc(F)cc4)cc32)c1C
InChIInChI=1S/C31H35FN4O4S/c1-5-36(6-2)16-7-15-33-31(38)29-20(3)28(34-21(29)4)19-26-25-18-22(8-13-27(25)35-30(26)37)14-17-41(39,40)24-11-9-23(32)10-12-24/h8-14,17-19,34H,5-7,15-16H2,1-4H3,(H,33,38)(H,35,37)/b17-14+,26-19-
InChIKeyIMLIMIHJCAGJRA-CNZVOFPNSA-N
MW578.71 g/mol
LogP5.17
Rot. Bonds11

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

N-[3-(diethylamino)propyl]-5-[(Z)-[5-[(E)-2-(4-fluorophenyl)sulfonylethenyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (PubChem CID 90665598) has the molecular formula C31H35FN4O4S and a molecular weight of 578.71 g/mol. Its IUPAC name is N-[3-(diethylamino)propyl]-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-[3-(diethylamino)propyl]-5-[(Z)-[5-[(E)-2-(4-fluorophenyl)sulfonylethenyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
PubChem CID90665598
Molecular FormulaC31H35FN4O4S
Molecular Weight578.71 g/mol
Exact Mass578.24
IUPAC NameN-[3-(diethylamino)propyl]-5-[(Z)-[5-[(E)-2-(4-fluorophenyl)sulfonylethenyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
SMILESCCN(CC)CCCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(/C=C/S(=O)(=O)c4ccc(F)cc4)cc32)c1C
InChIInChI=1S/C31H35FN4O4S/c1-5-36(6-2)16-7-15-33-31(38)29-20(3)28(34-21(29)4)19-26-25-18-22(8-13-27(25)35-30(26)37)14-17-41(39,40)24-11-9-23(32)10-12-24/h8-14,17-19,34H,5-7,15-16H2,1-4H3,(H,33,38)(H,35,37)/b17-14+,26-19-
InChIKeyIMLIMIHJCAGJRA-CNZVOFPNSA-N
XLogP5.17
TPSA111.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.71
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[3-(diethylamino)propyl]-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-[3-(diethylamino)propyl]-5-[(Z)-[5-[(E)-2-(4-fluorophenyl)sulfonylethenyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (CID 90665598) is N-[3-(diethylamino)propyl]-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-[3-(diethylamino)propyl]-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-[3-(diethylamino)propyl]-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)CCCNC(=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-[3-(diethylamino)propyl]-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 IMLIMIHJCAGJRA-CNZVOFPNSA-N. The full InChI is InChI=1S/C31H35FN4O4S/c1-5-36(6-2)16-7-15-33-31(38)29-20(3)28(34-21(29)4)19-26-25-18-22(8-13-27(25)35-30(26)37)14-17-41(39,40)24-11-9-23(32)10-12-24/h8-14,17-19,34H,5-7,15-16H2,1-4H3,(H,33,38)(H,35,37)/b17-14+,26-19-.
What are the key properties of N-[3-(diethylamino)propyl]-5-[(Z)-[5-[(E)-2-(4-fluorophenyl)sulfonylethenyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?
N-[3-(diethylamino)propyl]-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 578.71 g/mol, XLogP of 5.17, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(diethylamino)propyl]-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 90665598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).