[1-oxo-1-(1-oxo-1-phenylmethoxypropan-2-yl)oxypropan-2-yl] 4-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]amino]-4-oxobutanoate

C39H47N5O9 — CID 135338613

About [1-oxo-1-(1-oxo-1-phenylmethoxypropan-2-yl)oxypropan-2-yl] 4-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]amino]-4-oxobutanoate

[1-oxo-1-(1-oxo-1-phenylmethoxypropan-2-yl)oxypropan-2-yl] 4-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]amino]-4-oxobutanoate (PubChem CID 135338613) has the molecular formula C39H47N5O9 and a molecular weight of 729.83 g/mol. Its IUPAC name is [1-oxo-1-(1-oxo-1-phenylmethoxypropan-2-yl)oxypropan-2-yl] 4-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]amino]-4-oxobutanoate.

Molecular Properties

• Compound Name: [1-oxo-1-(1-oxo-1-phenylmethoxypropan-2-yl)oxypropan-2-yl] 4-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]amino]-4-oxobutanoate
• PubChem CID: 135338613
• Molecular Formula: C39H47N5O9
• Molecular Weight: 729.83 g/mol
• Exact Mass: 729.34
• IUPAC Name: [1-oxo-1-(1-oxo-1-phenylmethoxypropan-2-yl)oxypropan-2-yl] 4-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]amino]-4-oxobutanoate
• SMILES: CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(NC(=O)CCC(=O)OC(C)C(=O)OC(C)C(=O)OCc4ccccc4)cc32)c1C
• InChI: InChI=1S/C39H47N5O9/c1-7-44(8-2)19-18-40-37(48)35-23(3)32(41-24(35)4)21-30-29-20-28(14-15-31(29)43-36(30)47)42-33(45)16-17-34(46)52-26(6)39(50)53-25(5)38(49)51-22-27-12-10-9-11-13-27/h9-15,20-21,25-26,41H,7-8,16-19,22H2,1-6H3,(H,40,48)(H,42,45)(H,43,47)/b30-21-
• InChIKey: BRJAAVBWJTXFCO-OFWBYEQRSA-N
• XLogP: 4.52
• TPSA: 185.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	729.83
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(1-oxo-1-phenylmethoxypropan-2-yl)oxypropan-2-yl] 4-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]amino]-4-oxobutanoate?

The IUPAC name of [1-oxo-1-(1-oxo-1-phenylmethoxypropan-2-yl)oxypropan-2-yl] 4-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]amino]-4-oxobutanoate (CID 135338613) is [1-oxo-1-(1-oxo-1-phenylmethoxypropan-2-yl)oxypropan-2-yl] 4-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]amino]-4-oxobutanoate.

What is the SMILES notation for [1-oxo-1-(1-oxo-1-phenylmethoxypropan-2-yl)oxypropan-2-yl] 4-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]amino]-4-oxobutanoate?

The canonical SMILES for [1-oxo-1-(1-oxo-1-phenylmethoxypropan-2-yl)oxypropan-2-yl] 4-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]amino]-4-oxobutanoate is CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(NC(=O)CCC(=O)OC(C)C(=O)OC(C)C(=O)OCc4ccccc4)cc32)c1C.

What is the InChIKey of [1-oxo-1-(1-oxo-1-phenylmethoxypropan-2-yl)oxypropan-2-yl] 4-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]amino]-4-oxobutanoate?

The InChIKey is BRJAAVBWJTXFCO-OFWBYEQRSA-N. The full InChI is InChI=1S/C39H47N5O9/c1-7-44(8-2)19-18-40-37(48)35-23(3)32(41-24(35)4)21-30-29-20-28(14-15-31(29)43-36(30)47)42-33(45)16-17-34(46)52-26(6)39(50)53-25(5)38(49)51-22-27-12-10-9-11-13-27/h9-15,20-21,25-26,41H,7-8,16-19,22H2,1-6H3,(H,40,48)(H,42,45)(H,43,47)/b30-21-.

What are the key properties of [1-oxo-1-(1-oxo-1-phenylmethoxypropan-2-yl)oxypropan-2-yl] 4-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]amino]-4-oxobutanoate?

[1-oxo-1-(1-oxo-1-phenylmethoxypropan-2-yl)oxypropan-2-yl] 4-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]amino]-4-oxobutanoate has a molecular weight of 729.83 g/mol, XLogP of 4.52, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-oxo-1-(1-oxo-1-phenylmethoxypropan-2-yl)oxypropan-2-yl] 4-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 135338613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).