2-(5-methoxy-2-methyl-1H-indol-3-yl)acetic acid;3-[4-[2-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]oxyethyl]piperazin-1-yl]propyl 4-benzamido-5-(dipropylamino)-5-oxopentanoate

C51H68N6O10 — CID 158604803

IUPAC2-(5-methoxy-2-methyl-1H-indol-3-yl)acetic acid;3-[4-[2-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]oxyethyl]piperazin-1-yl]propyl 4-benzamido-5-(dipropylamino)-5-oxopentanoate
SMILESCCCN(CCC)C(=O)C(CCC(=O)OCCCN1CCN(CCOC(=O)Cc2c(C)[nH]c3ccc(OC)cc23)CC1)NC(=O)c1ccccc1.COc1ccc2[nH]c(C)c(CC(=O)O)c2c1
InChIInChI=1S/C39H55N5O7.C12H13NO3/c1-5-17-44(18-6-2)39(48)35(41-38(47)30-11-8-7-9-12-30)15-16-36(45)50-25-10-19-42-20-22-43(23-21-42)24-26-51-37(46)28-32-29(3)40-34-14-13-31(49-4)27-33(32)34;1-7-9(6-12(14)15)10-5-8(16-2)3-4-11(10)13-7/h7-9,11-14,27,35,40H,5-6,10,15-26,28H2,1-4H3,(H,41,47);3-5,13H,6H2,1-2H3,(H,14,15)
InChIKeyHWBUPUGSAAZHAN-UHFFFAOYSA-N
MW925.14 g/mol
LogP6.46
Rot. Bonds23

About 2-(5-methoxy-2-methyl-1H-indol-3-yl)acetic acid;3-[4-[2-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]oxyethyl]piperazin-1-yl]propyl 4-benzamido-5-(dipropylamino)-5-oxopentanoate

2-(5-methoxy-2-methyl-1H-indol-3-yl)acetic acid;3-[4-[2-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]oxyethyl]piperazin-1-yl]propyl 4-benzamido-5-(dipropylamino)-5-oxopentanoate (PubChem CID 158604803) has the molecular formula C51H68N6O10 and a molecular weight of 925.14 g/mol. Its IUPAC name is 2-(5-methoxy-2-methyl-1H-indol-3-yl)acetic acid;3-[4-[2-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]oxyethyl]piperazin-1-yl]propyl 4-benzamido-5-(dipropylamino)-5-oxopentanoate.

Molecular Properties

Compound Name2-(5-methoxy-2-methyl-1H-indol-3-yl)acetic acid;3-[4-[2-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]oxyethyl]piperazin-1-yl]propyl 4-benzamido-5-(dipropylamino)-5-oxopentanoate
PubChem CID158604803
Molecular FormulaC51H68N6O10
Molecular Weight925.14 g/mol
Exact Mass924.50
IUPAC Name2-(5-methoxy-2-methyl-1H-indol-3-yl)acetic acid;3-[4-[2-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]oxyethyl]piperazin-1-yl]propyl 4-benzamido-5-(dipropylamino)-5-oxopentanoate
SMILESCCCN(CCC)C(=O)C(CCC(=O)OCCCN1CCN(CCOC(=O)Cc2c(C)[nH]c3ccc(OC)cc23)CC1)NC(=O)c1ccccc1.COc1ccc2[nH]c(C)c(CC(=O)O)c2c1
InChIInChI=1S/C39H55N5O7.C12H13NO3/c1-5-17-44(18-6-2)39(48)35(41-38(47)30-11-8-7-9-12-30)15-16-36(45)50-25-10-19-42-20-22-43(23-21-42)24-26-51-37(46)28-32-29(3)40-34-14-13-31(49-4)27-33(32)34;1-7-9(6-12(14)15)10-5-8(16-2)3-4-11(10)13-7/h7-9,11-14,27,35,40H,5-6,10,15-26,28H2,1-4H3,(H,41,47);3-5,13H,6H2,1-2H3,(H,14,15)
InChIKeyHWBUPUGSAAZHAN-UHFFFAOYSA-N
XLogP6.46
TPSA195.83 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500925.14
LogP ≤ 56.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-methoxy-2-methyl-1H-indol-3-yl)acetic acid;3-[4-[2-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]oxyethyl]piperazin-1-yl]propyl 4-benzamido-5-(dipropylamino)-5-oxopentanoate?
The IUPAC name of 2-(5-methoxy-2-methyl-1H-indol-3-yl)acetic acid;3-[4-[2-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]oxyethyl]piperazin-1-yl]propyl 4-benzamido-5-(dipropylamino)-5-oxopentanoate (CID 158604803) is 2-(5-methoxy-2-methyl-1H-indol-3-yl)acetic acid;3-[4-[2-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]oxyethyl]piperazin-1-yl]propyl 4-benzamido-5-(dipropylamino)-5-oxopentanoate.
What is the SMILES notation for 2-(5-methoxy-2-methyl-1H-indol-3-yl)acetic acid;3-[4-[2-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]oxyethyl]piperazin-1-yl]propyl 4-benzamido-5-(dipropylamino)-5-oxopentanoate?
The canonical SMILES for 2-(5-methoxy-2-methyl-1H-indol-3-yl)acetic acid;3-[4-[2-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]oxyethyl]piperazin-1-yl]propyl 4-benzamido-5-(dipropylamino)-5-oxopentanoate is CCCN(CCC)C(=O)C(CCC(=O)OCCCN1CCN(CCOC(=O)Cc2c(C)[nH]c3ccc(OC)cc23)CC1)NC(=O)c1ccccc1.COc1ccc2[nH]c(C)c(CC(=O)O)c2c1.
What is the InChIKey of 2-(5-methoxy-2-methyl-1H-indol-3-yl)acetic acid;3-[4-[2-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]oxyethyl]piperazin-1-yl]propyl 4-benzamido-5-(dipropylamino)-5-oxopentanoate?
The InChIKey is HWBUPUGSAAZHAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H55N5O7.C12H13NO3/c1-5-17-44(18-6-2)39(48)35(41-38(47)30-11-8-7-9-12-30)15-16-36(45)50-25-10-19-42-20-22-43(23-21-42)24-26-51-37(46)28-32-29(3)40-34-14-13-31(49-4)27-33(32)34;1-7-9(6-12(14)15)10-5-8(16-2)3-4-11(10)13-7/h7-9,11-14,27,35,40H,5-6,10,15-26,28H2,1-4H3,(H,41,47);3-5,13H,6H2,1-2H3,(H,14,15).
What are the key properties of 2-(5-methoxy-2-methyl-1H-indol-3-yl)acetic acid;3-[4-[2-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]oxyethyl]piperazin-1-yl]propyl 4-benzamido-5-(dipropylamino)-5-oxopentanoate?
2-(5-methoxy-2-methyl-1H-indol-3-yl)acetic acid;3-[4-[2-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]oxyethyl]piperazin-1-yl]propyl 4-benzamido-5-(dipropylamino)-5-oxopentanoate has a molecular weight of 925.14 g/mol, XLogP of 6.46, 23 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methoxy-2-methyl-1H-indol-3-yl)acetic acid;3-[4-[2-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]oxyethyl]piperazin-1-yl]propyl 4-benzamido-5-(dipropylamino)-5-oxopentanoate is sourced from PubChem (CID 158604803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).