1-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]propyl]-N-[(3-methylphenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide

C39H45ClN4O3 — CID 58968028

IUPAC1-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]propyl]-N-[(3-methylphenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide
SMILESCc1cccc(CNC(=O)c2cn(CCCN3CCN(CCOc4ccc(Cl)c5ccccc45)CC3)c3c(OC(C)C)cccc23)c1
InChIInChI=1S/C39H45ClN4O3/c1-28(2)47-37-14-7-13-33-34(39(45)41-26-30-10-6-9-29(3)25-30)27-44(38(33)37)18-8-17-42-19-21-43(22-20-42)23-24-46-36-16-15-35(40)31-11-4-5-12-32(31)36/h4-7,9-16,25,27-28H,8,17-24,26H2,1-3H3,(H,41,45)
InChIKeyARMDNMLYOILCDN-UHFFFAOYSA-N
MW653.27 g/mol
LogP7.56
Rot. Bonds13

About 1-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]propyl]-N-[(3-methylphenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide

1-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]propyl]-N-[(3-methylphenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide (PubChem CID 58968028) has the molecular formula C39H45ClN4O3 and a molecular weight of 653.27 g/mol. Its IUPAC name is 1-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]propyl]-N-[(3-methylphenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide.

Molecular Properties

Compound Name1-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]propyl]-N-[(3-methylphenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide
PubChem CID58968028
Molecular FormulaC39H45ClN4O3
Molecular Weight653.27 g/mol
Exact Mass652.32
IUPAC Name1-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]propyl]-N-[(3-methylphenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide
SMILESCc1cccc(CNC(=O)c2cn(CCCN3CCN(CCOc4ccc(Cl)c5ccccc45)CC3)c3c(OC(C)C)cccc23)c1
InChIInChI=1S/C39H45ClN4O3/c1-28(2)47-37-14-7-13-33-34(39(45)41-26-30-10-6-9-29(3)25-30)27-44(38(33)37)18-8-17-42-19-21-43(22-20-42)23-24-46-36-16-15-35(40)31-11-4-5-12-32(31)36/h4-7,9-16,25,27-28H,8,17-24,26H2,1-3H3,(H,41,45)
InChIKeyARMDNMLYOILCDN-UHFFFAOYSA-N
XLogP7.56
TPSA58.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.27
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]propyl]-N-[(3-methylphenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide?
The IUPAC name of 1-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]propyl]-N-[(3-methylphenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide (CID 58968028) is 1-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]propyl]-N-[(3-methylphenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide.
What is the SMILES notation for 1-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]propyl]-N-[(3-methylphenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide?
The canonical SMILES for 1-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]propyl]-N-[(3-methylphenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide is Cc1cccc(CNC(=O)c2cn(CCCN3CCN(CCOc4ccc(Cl)c5ccccc45)CC3)c3c(OC(C)C)cccc23)c1.
What is the InChIKey of 1-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]propyl]-N-[(3-methylphenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide?
The InChIKey is ARMDNMLYOILCDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45ClN4O3/c1-28(2)47-37-14-7-13-33-34(39(45)41-26-30-10-6-9-29(3)25-30)27-44(38(33)37)18-8-17-42-19-21-43(22-20-42)23-24-46-36-16-15-35(40)31-11-4-5-12-32(31)36/h4-7,9-16,25,27-28H,8,17-24,26H2,1-3H3,(H,41,45).
What are the key properties of 1-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]propyl]-N-[(3-methylphenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide?
1-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]propyl]-N-[(3-methylphenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide has a molecular weight of 653.27 g/mol, XLogP of 7.56, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]propyl]-N-[(3-methylphenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide is sourced from PubChem (CID 58968028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).