methyl 3-[4-[4-[4-[3-(1-benzylpiperidin-4-yl)propanoyl]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carboxylate

C39H48N4O3 — CID 166631687

IUPACmethyl 3-[4-[4-[4-[3-(1-benzylpiperidin-4-yl)propanoyl]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carboxylate
SMILESCOC(=O)c1ccc2[nH]cc(CCCCN3CCN(c4ccc(C(=O)CCC5CCN(Cc6ccccc6)CC5)cc4)CC3)c2c1
InChIInChI=1S/C39H48N4O3/c1-46-39(45)33-13-16-37-36(27-33)34(28-40-37)9-5-6-20-41-23-25-43(26-24-41)35-14-11-32(12-15-35)38(44)17-10-30-18-21-42(22-19-30)29-31-7-3-2-4-8-31/h2-4,7-8,11-16,27-28,30,40H,5-6,9-10,17-26,29H2,1H3
InChIKeyFMNUYVYYTCAHCP-UHFFFAOYSA-N
MW620.84 g/mol
LogP6.97
Rot. Bonds13

About methyl 3-[4-[4-[4-[3-(1-benzylpiperidin-4-yl)propanoyl]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carboxylate

methyl 3-[4-[4-[4-[3-(1-benzylpiperidin-4-yl)propanoyl]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carboxylate (PubChem CID 166631687) has the molecular formula C39H48N4O3 and a molecular weight of 620.84 g/mol. Its IUPAC name is methyl 3-[4-[4-[4-[3-(1-benzylpiperidin-4-yl)propanoyl]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[4-[4-[4-[3-(1-benzylpiperidin-4-yl)propanoyl]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carboxylate
PubChem CID166631687
Molecular FormulaC39H48N4O3
Molecular Weight620.84 g/mol
Exact Mass620.37
IUPAC Namemethyl 3-[4-[4-[4-[3-(1-benzylpiperidin-4-yl)propanoyl]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carboxylate
SMILESCOC(=O)c1ccc2[nH]cc(CCCCN3CCN(c4ccc(C(=O)CCC5CCN(Cc6ccccc6)CC5)cc4)CC3)c2c1
InChIInChI=1S/C39H48N4O3/c1-46-39(45)33-13-16-37-36(27-33)34(28-40-37)9-5-6-20-41-23-25-43(26-24-41)35-14-11-32(12-15-35)38(44)17-10-30-18-21-42(22-19-30)29-31-7-3-2-4-8-31/h2-4,7-8,11-16,27-28,30,40H,5-6,9-10,17-26,29H2,1H3
InChIKeyFMNUYVYYTCAHCP-UHFFFAOYSA-N
XLogP6.97
TPSA68.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.84
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[4-[4-[3-(1-benzylpiperidin-4-yl)propanoyl]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carboxylate?
The IUPAC name of methyl 3-[4-[4-[4-[3-(1-benzylpiperidin-4-yl)propanoyl]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carboxylate (CID 166631687) is methyl 3-[4-[4-[4-[3-(1-benzylpiperidin-4-yl)propanoyl]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carboxylate.
What is the SMILES notation for methyl 3-[4-[4-[4-[3-(1-benzylpiperidin-4-yl)propanoyl]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carboxylate?
The canonical SMILES for methyl 3-[4-[4-[4-[3-(1-benzylpiperidin-4-yl)propanoyl]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carboxylate is COC(=O)c1ccc2[nH]cc(CCCCN3CCN(c4ccc(C(=O)CCC5CCN(Cc6ccccc6)CC5)cc4)CC3)c2c1.
What is the InChIKey of methyl 3-[4-[4-[4-[3-(1-benzylpiperidin-4-yl)propanoyl]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carboxylate?
The InChIKey is FMNUYVYYTCAHCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48N4O3/c1-46-39(45)33-13-16-37-36(27-33)34(28-40-37)9-5-6-20-41-23-25-43(26-24-41)35-14-11-32(12-15-35)38(44)17-10-30-18-21-42(22-19-30)29-31-7-3-2-4-8-31/h2-4,7-8,11-16,27-28,30,40H,5-6,9-10,17-26,29H2,1H3.
What are the key properties of methyl 3-[4-[4-[4-[3-(1-benzylpiperidin-4-yl)propanoyl]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carboxylate?
methyl 3-[4-[4-[4-[3-(1-benzylpiperidin-4-yl)propanoyl]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carboxylate has a molecular weight of 620.84 g/mol, XLogP of 6.97, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[4-[4-[3-(1-benzylpiperidin-4-yl)propanoyl]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carboxylate is sourced from PubChem (CID 166631687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).