N-[2-(diethylamino)ethyl]-5-[(Z)-[5-[[(2E,4Z,6E)-7-fluorohepta-2,4,6-trienyl]-dihydroxy-λ4-sulfanyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

C29H37FN4O4S — CID 59078875

About N-[2-(diethylamino)ethyl]-5-[(Z)-[5-[[(2E,4Z,6E)-7-fluorohepta-2,4,6-trienyl]-dihydroxy-λ4-sulfanyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

N-[2-(diethylamino)ethyl]-5-[(Z)-[5-[[(2E,4Z,6E)-7-fluorohepta-2,4,6-trienyl]-dihydroxy-λ4-sulfanyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (PubChem CID 59078875) has the molecular formula C29H37FN4O4S and a molecular weight of 556.70 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-5-[(Z)-[5-[[(2E,4Z,6E)-7-fluorohepta-2,4,6-trienyl]-dihydroxy-λ4-sulfanyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-(diethylamino)ethyl]-5-[(Z)-[5-[[(2E,4Z,6E)-7-fluorohepta-2,4,6-trienyl]-dihydroxy-λ4-sulfanyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
• PubChem CID: 59078875
• Molecular Formula: C29H37FN4O4S
• Molecular Weight: 556.70 g/mol
• Exact Mass: 556.25
• IUPAC Name: N-[2-(diethylamino)ethyl]-5-[(Z)-[5-[[(2E,4Z,6E)-7-fluorohepta-2,4,6-trienyl]-dihydroxy-λ4-sulfanyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
• SMILES: CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(S(O)(O)C/C=C/C=C\C=C\F)cc32)c1C
• InChI: InChI=1S/C29H37FN4O4S/c1-5-34(6-2)16-15-31-29(36)27-20(3)26(32-21(27)4)19-24-23-18-22(12-13-25(23)33-28(24)35)39(37,38)17-11-9-7-8-10-14-30/h7-14,18-19,32,37-38H,5-6,15-17H2,1-4H3,(H,31,36)(H,33,35)/b8-7-,11-9+,14-10+,24-19-
• InChIKey: NBFXPRGRLUFJOG-BLOFCIIQSA-N
• XLogP: 5.90
• TPSA: 117.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.70
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-5-[(Z)-[5-[[(2E,4Z,6E)-7-fluorohepta-2,4,6-trienyl]-dihydroxy-λ4-sulfanyl]-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-[[(2E,4Z,6E)-7-fluorohepta-2,4,6-trienyl]-dihydroxy-λ4-sulfanyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (CID 59078875) is N-[2-(diethylamino)ethyl]-5-[(Z)-[5-[[(2E,4Z,6E)-7-fluorohepta-2,4,6-trienyl]-dihydroxy-λ4-sulfanyl]-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-[[(2E,4Z,6E)-7-fluorohepta-2,4,6-trienyl]-dihydroxy-λ4-sulfanyl]-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-[[(2E,4Z,6E)-7-fluorohepta-2,4,6-trienyl]-dihydroxy-λ4-sulfanyl]-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)C/C=C/C=C\C=C\F)cc32)c1C.

What is the InChIKey of N-[2-(diethylamino)ethyl]-5-[(Z)-[5-[[(2E,4Z,6E)-7-fluorohepta-2,4,6-trienyl]-dihydroxy-λ4-sulfanyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?

The InChIKey is NBFXPRGRLUFJOG-BLOFCIIQSA-N. The full InChI is InChI=1S/C29H37FN4O4S/c1-5-34(6-2)16-15-31-29(36)27-20(3)26(32-21(27)4)19-24-23-18-22(12-13-25(23)33-28(24)35)39(37,38)17-11-9-7-8-10-14-30/h7-14,18-19,32,37-38H,5-6,15-17H2,1-4H3,(H,31,36)(H,33,35)/b8-7-,11-9+,14-10+,24-19-.

What are the key properties of N-[2-(diethylamino)ethyl]-5-[(Z)-[5-[[(2E,4Z,6E)-7-fluorohepta-2,4,6-trienyl]-dihydroxy-λ4-sulfanyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?

N-[2-(diethylamino)ethyl]-5-[(Z)-[5-[[(2E,4Z,6E)-7-fluorohepta-2,4,6-trienyl]-dihydroxy-λ4-sulfanyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide has a molecular weight of 556.70 g/mol, XLogP of 5.90, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(diethylamino)ethyl]-5-[(Z)-[5-[[(2E,4Z,6E)-7-fluorohepta-2,4,6-trienyl]-dihydroxy-λ4-sulfanyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 59078875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).