N-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]-4-methoxybenzamide

C35H39N3O7 — CID 23930313

About N-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]-4-methoxybenzamide

N-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]-4-methoxybenzamide (PubChem CID 23930313) has the molecular formula C35H39N3O7 and a molecular weight of 613.71 g/mol. Its IUPAC name is N-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]-4-methoxybenzamide.

Molecular Properties

• Compound Name: N-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]-4-methoxybenzamide
• PubChem CID: 23930313
• Molecular Formula: C35H39N3O7
• Molecular Weight: 613.71 g/mol
• Exact Mass: 613.28
• IUPAC Name: N-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]-4-methoxybenzamide
• SMILES: COc1ccc(C(=O)Nc2cccc(CN3C(=O)[C@](O)([C@H](C)/C=C/CC(=O)N4CCC[C@H]4CO)c4cc(OC)ccc43)c2)cc1
• InChI: InChI=1S/C35H39N3O7/c1-23(7-4-11-32(40)37-18-6-10-27(37)22-39)35(43)30-20-29(45-3)16-17-31(30)38(34(35)42)21-24-8-5-9-26(19-24)36-33(41)25-12-14-28(44-2)15-13-25/h4-5,7-9,12-17,19-20,23,27,39,43H,6,10-11,18,21-22H2,1-3H3,(H,36,41)/b7-4+/t23-,27+,35+/m1/s1
• InChIKey: UADKWQMAZIRGCF-HBNDIDSDSA-N
• XLogP: 4.26
• TPSA: 128.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.71
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]-4-methoxybenzamide?

The IUPAC name of N-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]-4-methoxybenzamide (CID 23930313) is N-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]-4-methoxybenzamide.

What is the SMILES notation for N-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]-4-methoxybenzamide?

The canonical SMILES for N-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2cccc(CN3C(=O)[C@](O)([C@H](C)/C=C/CC(=O)N4CCC[C@H]4CO)c4cc(OC)ccc43)c2)cc1.

What is the InChIKey of N-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]-4-methoxybenzamide?

The InChIKey is UADKWQMAZIRGCF-HBNDIDSDSA-N. The full InChI is InChI=1S/C35H39N3O7/c1-23(7-4-11-32(40)37-18-6-10-27(37)22-39)35(43)30-20-29(45-3)16-17-31(30)38(34(35)42)21-24-8-5-9-26(19-24)36-33(41)25-12-14-28(44-2)15-13-25/h4-5,7-9,12-17,19-20,23,27,39,43H,6,10-11,18,21-22H2,1-3H3,(H,36,41)/b7-4+/t23-,27+,35+/m1/s1.

What are the key properties of N-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]-4-methoxybenzamide?

N-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]-4-methoxybenzamide has a molecular weight of 613.71 g/mol, XLogP of 4.26, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]-4-methoxybenzamide is sourced from PubChem (CID 23930313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).