N-[2-(diethylamino)ethyl]-3-[2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]propanamide

C32H36N6O2S — CID 90452930

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

N-[2-(diethylamino)ethyl]-3-[2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]propanamide (PubChem CID 90452930) has the molecular formula C32H36N6O2S and a molecular weight of 568.75 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-3-[2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]propanamide.

Molecular Properties

• Compound Name: N-[2-(diethylamino)ethyl]-3-[2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]propanamide
• PubChem CID: 90452930
• Molecular Formula: C32H36N6O2S
• Molecular Weight: 568.75 g/mol
• Exact Mass: 568.26
• IUPAC Name: N-[2-(diethylamino)ethyl]-3-[2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]propanamide
• SMILES: CCN(CC)CCNC(=O)CCc1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(-c4csc(-c5ccncc5)n4)cc32)c1C
• InChI: InChI=1S/C32H36N6O2S/c1-5-38(6-2)16-15-34-30(39)10-8-24-20(3)28(35-21(24)4)18-26-25-17-23(7-9-27(25)36-31(26)40)29-19-41-32(37-29)22-11-13-33-14-12-22/h7,9,11-14,17-19,35H,5-6,8,10,15-16H2,1-4H3,(H,34,39)(H,36,40)/b26-18-
• InChIKey: GBBMERXASRMXSE-ITYLOYPMSA-N
• XLogP: 5.70
• TPSA: 103.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.75
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-3-[2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]propanamide?

The IUPAC name of N-[2-(diethylamino)ethyl]-3-[2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]propanamide (CID 90452930) is N-[2-(diethylamino)ethyl]-3-[2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]propanamide.

What is the SMILES notation for N-[2-(diethylamino)ethyl]-3-[2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]propanamide?

The canonical SMILES for N-[2-(diethylamino)ethyl]-3-[2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]propanamide is CCN(CC)CCNC(=O)CCc1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(-c4csc(-c5ccncc5)n4)cc32)c1C.

What is the InChIKey of N-[2-(diethylamino)ethyl]-3-[2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]propanamide?

The InChIKey is GBBMERXASRMXSE-ITYLOYPMSA-N. The full InChI is InChI=1S/C32H36N6O2S/c1-5-38(6-2)16-15-34-30(39)10-8-24-20(3)28(35-21(24)4)18-26-25-17-23(7-9-27(25)36-31(26)40)29-19-41-32(37-29)22-11-13-33-14-12-22/h7,9,11-14,17-19,35H,5-6,8,10,15-16H2,1-4H3,(H,34,39)(H,36,40)/b26-18-.

What are the key properties of N-[2-(diethylamino)ethyl]-3-[2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]propanamide?

N-[2-(diethylamino)ethyl]-3-[2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]propanamide has a molecular weight of 568.75 g/mol, XLogP of 5.70, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(diethylamino)ethyl]-3-[2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]propanamide is sourced from PubChem (CID 90452930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).