N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-(5-methyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide;(3S)-3-formyloxy-3-hydroxypropanoic acid

C27H36N4O7 — CID 157474566

About N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-(5-methyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide;(3S)-3-formyloxy-3-hydroxypropanoic acid

N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-(5-methyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide;(3S)-3-formyloxy-3-hydroxypropanoic acid (PubChem CID 157474566) has the molecular formula C27H36N4O7 and a molecular weight of 528.61 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-(5-methyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide;(3S)-3-formyloxy-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-(5-methyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide;(3S)-3-formyloxy-3-hydroxypropanoic acid
• PubChem CID: 157474566
• Molecular Formula: C27H36N4O7
• Molecular Weight: 528.61 g/mol
• Exact Mass: 528.26
• IUPAC Name: N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-(5-methyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide;(3S)-3-formyloxy-3-hydroxypropanoic acid
• SMILES: CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(C)cc32)c1C.O=CO[C@H](O)CC(=O)O
• InChI: InChI=1S/C23H30N4O2.C4H6O5/c1-6-27(7-2)11-10-24-23(29)21-15(4)20(25-16(21)5)13-18-17-12-14(3)8-9-19(17)26-22(18)28;5-2-9-4(8)1-3(6)7/h8-9,12-13,25H,6-7,10-11H2,1-5H3,(H,24,29)(H,26,28);2,4,8H,1H2,(H,6,7)/b18-13-;/t;4-/m.0/s1
• InChIKey: BVKZCGHYDRNGJV-MOAJTROMSA-N
• XLogP: 2.46
• TPSA: 161.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.61
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-(5-methyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide;(3S)-3-formyloxy-3-hydroxypropanoic acid?

The IUPAC name of N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-(5-methyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide;(3S)-3-formyloxy-3-hydroxypropanoic acid (CID 157474566) is N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-(5-methyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide;(3S)-3-formyloxy-3-hydroxypropanoic acid.

What is the SMILES notation for N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-(5-methyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide;(3S)-3-formyloxy-3-hydroxypropanoic acid?

The canonical SMILES for N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-(5-methyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide;(3S)-3-formyloxy-3-hydroxypropanoic acid is CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(C)cc32)c1C.O=CO[C@H](O)CC(=O)O.

What is the InChIKey of N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-(5-methyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide;(3S)-3-formyloxy-3-hydroxypropanoic acid?

The InChIKey is BVKZCGHYDRNGJV-MOAJTROMSA-N. The full InChI is InChI=1S/C23H30N4O2.C4H6O5/c1-6-27(7-2)11-10-24-23(29)21-15(4)20(25-16(21)5)13-18-17-12-14(3)8-9-19(17)26-22(18)28;5-2-9-4(8)1-3(6)7/h8-9,12-13,25H,6-7,10-11H2,1-5H3,(H,24,29)(H,26,28);2,4,8H,1H2,(H,6,7)/b18-13-;/t;4-/m.0/s1.

What are the key properties of N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-(5-methyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide;(3S)-3-formyloxy-3-hydroxypropanoic acid?

N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-(5-methyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide;(3S)-3-formyloxy-3-hydroxypropanoic acid has a molecular weight of 528.61 g/mol, XLogP of 2.46, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-(5-methyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide;(3S)-3-formyloxy-3-hydroxypropanoic acid is sourced from PubChem (CID 157474566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).