N-[(3R,5R)-3,5-dihydroxy-7-(methylamino)-7-oxoheptyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

C24H29FN4O5 — CID 11202258

About N-[(3R,5R)-3,5-dihydroxy-7-(methylamino)-7-oxoheptyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

N-[(3R,5R)-3,5-dihydroxy-7-(methylamino)-7-oxoheptyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (PubChem CID 11202258) has the molecular formula C24H29FN4O5 and a molecular weight of 472.52 g/mol. Its IUPAC name is N-[(3R,5R)-3,5-dihydroxy-7-(methylamino)-7-oxoheptyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(3R,5R)-3,5-dihydroxy-7-(methylamino)-7-oxoheptyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
• PubChem CID: 11202258
• Molecular Formula: C24H29FN4O5
• Molecular Weight: 472.52 g/mol
• Exact Mass: 472.21
• IUPAC Name: N-[(3R,5R)-3,5-dihydroxy-7-(methylamino)-7-oxoheptyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
• SMILES: CNC(=O)C[C@H](O)C[C@H](O)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C
• InChI: InChI=1S/C24H29FN4O5/c1-12-20(11-18-17-8-14(25)4-5-19(17)29-23(18)33)28-13(2)22(12)24(34)27-7-6-15(30)9-16(31)10-21(32)26-3/h4-5,8,11,15-16,28,30-31H,6-7,9-10H2,1-3H3,(H,26,32)(H,27,34)(H,29,33)/b18-11-/t15-,16-/m1/s1
• InChIKey: CIGMQCTZKICDTR-YSRDQRMMSA-N
• XLogP: 1.63
• TPSA: 143.55 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.52
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3R,5R)-3,5-dihydroxy-7-(methylamino)-7-oxoheptyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?

The IUPAC name of N-[(3R,5R)-3,5-dihydroxy-7-(methylamino)-7-oxoheptyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (CID 11202258) is N-[(3R,5R)-3,5-dihydroxy-7-(methylamino)-7-oxoheptyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide.

What is the SMILES notation for N-[(3R,5R)-3,5-dihydroxy-7-(methylamino)-7-oxoheptyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?

The canonical SMILES for N-[(3R,5R)-3,5-dihydroxy-7-(methylamino)-7-oxoheptyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide is CNC(=O)C[C@H](O)C[C@H](O)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C.

What is the InChIKey of N-[(3R,5R)-3,5-dihydroxy-7-(methylamino)-7-oxoheptyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?

The InChIKey is CIGMQCTZKICDTR-YSRDQRMMSA-N. The full InChI is InChI=1S/C24H29FN4O5/c1-12-20(11-18-17-8-14(25)4-5-19(17)29-23(18)33)28-13(2)22(12)24(34)27-7-6-15(30)9-16(31)10-21(32)26-3/h4-5,8,11,15-16,28,30-31H,6-7,9-10H2,1-3H3,(H,26,32)(H,27,34)(H,29,33)/b18-11-/t15-,16-/m1/s1.

What are the key properties of N-[(3R,5R)-3,5-dihydroxy-7-(methylamino)-7-oxoheptyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?

N-[(3R,5R)-3,5-dihydroxy-7-(methylamino)-7-oxoheptyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide has a molecular weight of 472.52 g/mol, XLogP of 1.63, 9 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,5R)-3,5-dihydroxy-7-(methylamino)-7-oxoheptyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 11202258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).