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

C28H31N7O2S — CID 118696331

IUPACN-[2-(diethylamino)ethyl]-5-[(Z)-[5-(2-imidazol-1-yl-1,3-thiazol-4-yl)-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(-c4csc(-n5ccnc5)n4)cc32)c1C
InChIInChI=1S/C28H31N7O2S/c1-5-34(6-2)11-10-30-27(37)25-17(3)23(31-18(25)4)14-21-20-13-19(7-8-22(20)32-26(21)36)24-15-38-28(33-24)35-12-9-29-16-35/h7-9,12-16,31H,5-6,10-11H2,1-4H3,(H,30,37)(H,32,36)/b21-14-
InChIKeyGWQSKSRFCYTEEU-STZFKDTASA-N
MW529.67 g/mol
LogP4.51
Rot. Bonds9

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

N-[2-(diethylamino)ethyl]-5-[(Z)-[5-(2-imidazol-1-yl-1,3-thiazol-4-yl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (PubChem CID 118696331) has the molecular formula C28H31N7O2S and a molecular weight of 529.67 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-5-[(Z)-[5-(2-imidazol-1-yl-1,3-thiazol-4-yl)-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-imidazol-1-yl-1,3-thiazol-4-yl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
PubChem CID118696331
Molecular FormulaC28H31N7O2S
Molecular Weight529.67 g/mol
Exact Mass529.23
IUPAC NameN-[2-(diethylamino)ethyl]-5-[(Z)-[5-(2-imidazol-1-yl-1,3-thiazol-4-yl)-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(-c4csc(-n5ccnc5)n4)cc32)c1C
InChIInChI=1S/C28H31N7O2S/c1-5-34(6-2)11-10-30-27(37)25-17(3)23(31-18(25)4)14-21-20-13-19(7-8-22(20)32-26(21)36)24-15-38-28(33-24)35-12-9-29-16-35/h7-9,12-16,31H,5-6,10-11H2,1-4H3,(H,30,37)(H,32,36)/b21-14-
InChIKeyGWQSKSRFCYTEEU-STZFKDTASA-N
XLogP4.51
TPSA107.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.67
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-imidazol-1-yl-1,3-thiazol-4-yl)-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-imidazol-1-yl-1,3-thiazol-4-yl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (CID 118696331) is N-[2-(diethylamino)ethyl]-5-[(Z)-[5-(2-imidazol-1-yl-1,3-thiazol-4-yl)-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-imidazol-1-yl-1,3-thiazol-4-yl)-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-imidazol-1-yl-1,3-thiazol-4-yl)-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(-c4csc(-n5ccnc5)n4)cc32)c1C.
What is the InChIKey of N-[2-(diethylamino)ethyl]-5-[(Z)-[5-(2-imidazol-1-yl-1,3-thiazol-4-yl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?
The InChIKey is GWQSKSRFCYTEEU-STZFKDTASA-N. The full InChI is InChI=1S/C28H31N7O2S/c1-5-34(6-2)11-10-30-27(37)25-17(3)23(31-18(25)4)14-21-20-13-19(7-8-22(20)32-26(21)36)24-15-38-28(33-24)35-12-9-29-16-35/h7-9,12-16,31H,5-6,10-11H2,1-4H3,(H,30,37)(H,32,36)/b21-14-.
What are the key properties of N-[2-(diethylamino)ethyl]-5-[(Z)-[5-(2-imidazol-1-yl-1,3-thiazol-4-yl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?
N-[2-(diethylamino)ethyl]-5-[(Z)-[5-(2-imidazol-1-yl-1,3-thiazol-4-yl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide has a molecular weight of 529.67 g/mol, XLogP of 4.51, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-5-[(Z)-[5-(2-imidazol-1-yl-1,3-thiazol-4-yl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 118696331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).