1-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]propyl]-N-[(3,4-dichlorophenyl)methyl]-7-methoxyindole-3-carboxamide

C36H37Cl3N4O3 — CID 58967888

IUPAC1-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]propyl]-N-[(3,4-dichlorophenyl)methyl]-7-methoxyindole-3-carboxamide
SMILESCOc1cccc2c(C(=O)NCc3ccc(Cl)c(Cl)c3)cn(CCCN3CCN(CCOc4ccc(Cl)c5ccccc45)CC3)c12
InChIInChI=1S/C36H37Cl3N4O3/c1-45-34-9-4-8-28-29(36(44)40-23-25-10-11-31(38)32(39)22-25)24-43(35(28)34)15-5-14-41-16-18-42(19-17-41)20-21-46-33-13-12-30(37)26-6-2-3-7-27(26)33/h2-4,6-13,22,24H,5,14-21,23H2,1H3,(H,40,44)
InChIKeyNZXCSEQFLQNJTN-UHFFFAOYSA-N
MW680.08 g/mol
LogP7.78
Rot. Bonds12

About 1-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]propyl]-N-[(3,4-dichlorophenyl)methyl]-7-methoxyindole-3-carboxamide

1-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]propyl]-N-[(3,4-dichlorophenyl)methyl]-7-methoxyindole-3-carboxamide (PubChem CID 58967888) has the molecular formula C36H37Cl3N4O3 and a molecular weight of 680.08 g/mol. Its IUPAC name is 1-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]propyl]-N-[(3,4-dichlorophenyl)methyl]-7-methoxyindole-3-carboxamide.

Molecular Properties

Compound Name1-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]propyl]-N-[(3,4-dichlorophenyl)methyl]-7-methoxyindole-3-carboxamide
PubChem CID58967888
Molecular FormulaC36H37Cl3N4O3
Molecular Weight680.08 g/mol
Exact Mass678.19
IUPAC Name1-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]propyl]-N-[(3,4-dichlorophenyl)methyl]-7-methoxyindole-3-carboxamide
SMILESCOc1cccc2c(C(=O)NCc3ccc(Cl)c(Cl)c3)cn(CCCN3CCN(CCOc4ccc(Cl)c5ccccc45)CC3)c12
InChIInChI=1S/C36H37Cl3N4O3/c1-45-34-9-4-8-28-29(36(44)40-23-25-10-11-31(38)32(39)22-25)24-43(35(28)34)15-5-14-41-16-18-42(19-17-41)20-21-46-33-13-12-30(37)26-6-2-3-7-27(26)33/h2-4,6-13,22,24H,5,14-21,23H2,1H3,(H,40,44)
InChIKeyNZXCSEQFLQNJTN-UHFFFAOYSA-N
XLogP7.78
TPSA58.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.08
LogP ≤ 57.78
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-[(3,4-dichlorophenyl)methyl]-7-methoxyindole-3-carboxamide?
The IUPAC name of 1-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]propyl]-N-[(3,4-dichlorophenyl)methyl]-7-methoxyindole-3-carboxamide (CID 58967888) is 1-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]propyl]-N-[(3,4-dichlorophenyl)methyl]-7-methoxyindole-3-carboxamide.
What is the SMILES notation for 1-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]propyl]-N-[(3,4-dichlorophenyl)methyl]-7-methoxyindole-3-carboxamide?
The canonical SMILES for 1-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]propyl]-N-[(3,4-dichlorophenyl)methyl]-7-methoxyindole-3-carboxamide is COc1cccc2c(C(=O)NCc3ccc(Cl)c(Cl)c3)cn(CCCN3CCN(CCOc4ccc(Cl)c5ccccc45)CC3)c12.
What is the InChIKey of 1-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]propyl]-N-[(3,4-dichlorophenyl)methyl]-7-methoxyindole-3-carboxamide?
The InChIKey is NZXCSEQFLQNJTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37Cl3N4O3/c1-45-34-9-4-8-28-29(36(44)40-23-25-10-11-31(38)32(39)22-25)24-43(35(28)34)15-5-14-41-16-18-42(19-17-41)20-21-46-33-13-12-30(37)26-6-2-3-7-27(26)33/h2-4,6-13,22,24H,5,14-21,23H2,1H3,(H,40,44).
What are the key properties of 1-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]propyl]-N-[(3,4-dichlorophenyl)methyl]-7-methoxyindole-3-carboxamide?
1-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]propyl]-N-[(3,4-dichlorophenyl)methyl]-7-methoxyindole-3-carboxamide has a molecular weight of 680.08 g/mol, XLogP of 7.78, 12 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-[(3,4-dichlorophenyl)methyl]-7-methoxyindole-3-carboxamide is sourced from PubChem (CID 58967888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).