3-[2-(4-methoxycarbonylphenyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-4-yl]oxypropyl 4-[4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoate

C52H62N4O8 — CID 123191614

IUPAC3-[2-(4-methoxycarbonylphenyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-4-yl]oxypropyl 4-[4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoate
SMILESCCOC1CCN(Cc2c(OC)cc(C)c3[nH]ccc23)C(c2ccc(C(=O)OCCCOC3CCN(Cc4c(OC)cc(C)c5[nH]ccc45)C(c4ccc(C(=O)OC)cc4)C3)cc2)C1
InChIInChI=1S/C52H62N4O8/c1-7-62-39-19-23-55(31-43-41-17-21-53-49(41)33(2)27-47(43)59-4)45(29-39)36-11-15-38(16-12-36)52(58)64-26-8-25-63-40-20-24-56(46(30-40)35-9-13-37(14-10-35)51(57)61-6)32-44-42-18-22-54-50(42)34(3)28-48(44)60-5/h9-18,21-22,27-28,39-40,45-46,53-54H,7-8,19-20,23-26,29-32H2,1-6H3
InChIKeyBCXCZBPWSHTEQS-UHFFFAOYSA-N
MW871.09 g/mol
LogP9.78
Rot. Bonds17

About 3-[2-(4-methoxycarbonylphenyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-4-yl]oxypropyl 4-[4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoate

3-[2-(4-methoxycarbonylphenyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-4-yl]oxypropyl 4-[4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoate (PubChem CID 123191614) has the molecular formula C52H62N4O8 and a molecular weight of 871.09 g/mol. Its IUPAC name is 3-[2-(4-methoxycarbonylphenyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-4-yl]oxypropyl 4-[4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoate.

Molecular Properties

Compound Name3-[2-(4-methoxycarbonylphenyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-4-yl]oxypropyl 4-[4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoate
PubChem CID123191614
Molecular FormulaC52H62N4O8
Molecular Weight871.09 g/mol
Exact Mass870.46
IUPAC Name3-[2-(4-methoxycarbonylphenyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-4-yl]oxypropyl 4-[4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoate
SMILESCCOC1CCN(Cc2c(OC)cc(C)c3[nH]ccc23)C(c2ccc(C(=O)OCCCOC3CCN(Cc4c(OC)cc(C)c5[nH]ccc45)C(c4ccc(C(=O)OC)cc4)C3)cc2)C1
InChIInChI=1S/C52H62N4O8/c1-7-62-39-19-23-55(31-43-41-17-21-53-49(41)33(2)27-47(43)59-4)45(29-39)36-11-15-38(16-12-36)52(58)64-26-8-25-63-40-20-24-56(46(30-40)35-9-13-37(14-10-35)51(57)61-6)32-44-42-18-22-54-50(42)34(3)28-48(44)60-5/h9-18,21-22,27-28,39-40,45-46,53-54H,7-8,19-20,23-26,29-32H2,1-6H3
InChIKeyBCXCZBPWSHTEQS-UHFFFAOYSA-N
XLogP9.78
TPSA127.58 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.09
LogP ≤ 59.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-[2-(4-methoxycarbonylphenyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-4-yl]oxypropyl 4-[4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoate with MolForge

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Related Compounds

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3-[[6-[1-[(3-Methoxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
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(6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(1-propan-2-ylindol-6-yl)methyl]piperazin-2-one
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US9682968, Example-17-8
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Iptacopan Hydrochloride
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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methoxycarbonylphenyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-4-yl]oxypropyl 4-[4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoate?
The IUPAC name of 3-[2-(4-methoxycarbonylphenyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-4-yl]oxypropyl 4-[4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoate (CID 123191614) is 3-[2-(4-methoxycarbonylphenyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-4-yl]oxypropyl 4-[4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoate.
What is the SMILES notation for 3-[2-(4-methoxycarbonylphenyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-4-yl]oxypropyl 4-[4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoate?
The canonical SMILES for 3-[2-(4-methoxycarbonylphenyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-4-yl]oxypropyl 4-[4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoate is CCOC1CCN(Cc2c(OC)cc(C)c3[nH]ccc23)C(c2ccc(C(=O)OCCCOC3CCN(Cc4c(OC)cc(C)c5[nH]ccc45)C(c4ccc(C(=O)OC)cc4)C3)cc2)C1.
What is the InChIKey of 3-[2-(4-methoxycarbonylphenyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-4-yl]oxypropyl 4-[4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoate?
The InChIKey is BCXCZBPWSHTEQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H62N4O8/c1-7-62-39-19-23-55(31-43-41-17-21-53-49(41)33(2)27-47(43)59-4)45(29-39)36-11-15-38(16-12-36)52(58)64-26-8-25-63-40-20-24-56(46(30-40)35-9-13-37(14-10-35)51(57)61-6)32-44-42-18-22-54-50(42)34(3)28-48(44)60-5/h9-18,21-22,27-28,39-40,45-46,53-54H,7-8,19-20,23-26,29-32H2,1-6H3.
What are the key properties of 3-[2-(4-methoxycarbonylphenyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-4-yl]oxypropyl 4-[4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoate?
3-[2-(4-methoxycarbonylphenyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-4-yl]oxypropyl 4-[4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoate has a molecular weight of 871.09 g/mol, XLogP of 9.78, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methoxycarbonylphenyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-4-yl]oxypropyl 4-[4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoate is sourced from PubChem (CID 123191614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).