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

C29H32F2N4O4S — CID 10166823

IUPACN-[2-(diethylamino)ethyl]-5-[(Z)-[5-[(2,4-difluorophenyl)methylsulfonyl]-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(S(=O)(=O)Cc4ccc(F)cc4F)cc32)c1C
InChIInChI=1S/C29H32F2N4O4S/c1-5-35(6-2)12-11-32-29(37)27-17(3)26(33-18(27)4)15-23-22-14-21(9-10-25(22)34-28(23)36)40(38,39)16-19-7-8-20(30)13-24(19)31/h7-10,13-15,33H,5-6,11-12,16H2,1-4H3,(H,32,37)(H,34,36)/b23-15-
InChIKeyHVZADSHZBGVQJA-HAHDFKILSA-N
MW570.66 g/mol
LogP4.45
Rot. Bonds10

About N-[2-(diethylamino)ethyl]-5-[(Z)-[5-[(2,4-difluorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

N-[2-(diethylamino)ethyl]-5-[(Z)-[5-[(2,4-difluorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (PubChem CID 10166823) has the molecular formula C29H32F2N4O4S and a molecular weight of 570.66 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-5-[(Z)-[5-[(2,4-difluorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-5-[(Z)-[5-[(2,4-difluorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
PubChem CID10166823
Molecular FormulaC29H32F2N4O4S
Molecular Weight570.66 g/mol
Exact Mass570.21
IUPAC NameN-[2-(diethylamino)ethyl]-5-[(Z)-[5-[(2,4-difluorophenyl)methylsulfonyl]-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(S(=O)(=O)Cc4ccc(F)cc4F)cc32)c1C
InChIInChI=1S/C29H32F2N4O4S/c1-5-35(6-2)12-11-32-29(37)27-17(3)26(33-18(27)4)15-23-22-14-21(9-10-25(22)34-28(23)36)40(38,39)16-19-7-8-20(30)13-24(19)31/h7-10,13-15,33H,5-6,11-12,16H2,1-4H3,(H,32,37)(H,34,36)/b23-15-
InChIKeyHVZADSHZBGVQJA-HAHDFKILSA-N
XLogP4.45
TPSA111.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.66
LogP ≤ 54.45
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-[(2,4-difluorophenyl)methylsulfonyl]-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-[(2,4-difluorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (CID 10166823) is N-[2-(diethylamino)ethyl]-5-[(Z)-[5-[(2,4-difluorophenyl)methylsulfonyl]-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-[(2,4-difluorophenyl)methylsulfonyl]-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-[(2,4-difluorophenyl)methylsulfonyl]-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(S(=O)(=O)Cc4ccc(F)cc4F)cc32)c1C.
What is the InChIKey of N-[2-(diethylamino)ethyl]-5-[(Z)-[5-[(2,4-difluorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?
The InChIKey is HVZADSHZBGVQJA-HAHDFKILSA-N. The full InChI is InChI=1S/C29H32F2N4O4S/c1-5-35(6-2)12-11-32-29(37)27-17(3)26(33-18(27)4)15-23-22-14-21(9-10-25(22)34-28(23)36)40(38,39)16-19-7-8-20(30)13-24(19)31/h7-10,13-15,33H,5-6,11-12,16H2,1-4H3,(H,32,37)(H,34,36)/b23-15-.
What are the key properties of N-[2-(diethylamino)ethyl]-5-[(Z)-[5-[(2,4-difluorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?
N-[2-(diethylamino)ethyl]-5-[(Z)-[5-[(2,4-difluorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide has a molecular weight of 570.66 g/mol, XLogP of 4.45, 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-[(2,4-difluorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 10166823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).