N-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]-4-(3-chlorophenyl)butyl]-7-methoxy-1H-indole-3-carboxamide

C36H38Cl2N4O3 — CID 69433646

IUPACN-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]-4-(3-chlorophenyl)butyl]-7-methoxy-1H-indole-3-carboxamide
SMILESCOc1cccc2c(C(=O)NCCC(Cc3cccc(Cl)c3)N3CCN(CCOc4ccc(Cl)c5ccccc45)CC3)c[nH]c12
InChIInChI=1S/C36H38Cl2N4O3/c1-44-34-11-5-10-30-31(24-40-35(30)34)36(43)39-15-14-27(23-25-6-4-7-26(37)22-25)42-18-16-41(17-19-42)20-21-45-33-13-12-32(38)28-8-2-3-9-29(28)33/h2-13,22,24,27,40H,14-21,23H2,1H3,(H,39,43)
InChIKeyBRHQFSRAHJKHSD-UHFFFAOYSA-N
MW645.63 g/mol
LogP7.06
Rot. Bonds12

About N-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]-4-(3-chlorophenyl)butyl]-7-methoxy-1H-indole-3-carboxamide

N-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]-4-(3-chlorophenyl)butyl]-7-methoxy-1H-indole-3-carboxamide (PubChem CID 69433646) has the molecular formula C36H38Cl2N4O3 and a molecular weight of 645.63 g/mol. Its IUPAC name is N-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]-4-(3-chlorophenyl)butyl]-7-methoxy-1H-indole-3-carboxamide.

Molecular Properties

Compound NameN-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]-4-(3-chlorophenyl)butyl]-7-methoxy-1H-indole-3-carboxamide
PubChem CID69433646
Molecular FormulaC36H38Cl2N4O3
Molecular Weight645.63 g/mol
Exact Mass644.23
IUPAC NameN-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]-4-(3-chlorophenyl)butyl]-7-methoxy-1H-indole-3-carboxamide
SMILESCOc1cccc2c(C(=O)NCCC(Cc3cccc(Cl)c3)N3CCN(CCOc4ccc(Cl)c5ccccc45)CC3)c[nH]c12
InChIInChI=1S/C36H38Cl2N4O3/c1-44-34-11-5-10-30-31(24-40-35(30)34)36(43)39-15-14-27(23-25-6-4-7-26(37)22-25)42-18-16-41(17-19-42)20-21-45-33-13-12-32(38)28-8-2-3-9-29(28)33/h2-13,22,24,27,40H,14-21,23H2,1H3,(H,39,43)
InChIKeyBRHQFSRAHJKHSD-UHFFFAOYSA-N
XLogP7.06
TPSA69.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.63
LogP ≤ 57.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2,5-dichloro-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]benzamide
CID 42273217
5-chloro-2-methoxy-N-[2-(2-methoxyphenoxy)ethyl]benzamide
CID 43009457
1-(4-benzylpiperidin-1-yl)-2-(7-methoxy-1H-indol-3-yl)ethane-1,2-dione
CID 56925383
1-chloro-3-methylbenzene;formaldehyde;3-methyl-7-(2-pyrrolidin-1-ylethoxy)-1H-indole
CID 142903061
(2S)-2-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]-2-(7-methoxy-1H-indol-3-yl)acetic acid
CID 29140317
3-(3-chlorophenyl)-N-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]benzamide
CID 59553438
2-methoxy-N-[2-(4-methylpiperazin-1-yl)-3-phenylpropyl]benzamide
CID 110404030
1-[2-[2-(4-chloronaphthalen-1-yl)oxyethoxy]ethyl]-4-methylpiperazine
CID 30088160
N-[3-(4-benzylpiperazin-1-yl)propyl]-2-(2-methoxyethoxy)benzamide
CID 55997633
5-chloro-2-methoxy-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide
CID 42224442
2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-1-(7-ethyl-1H-indol-3-yl)ethanone
CID 18094464
2-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethoxy]benzoic acid
CID 22680945

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]-4-(3-chlorophenyl)butyl]-7-methoxy-1H-indole-3-carboxamide?
The IUPAC name of N-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]-4-(3-chlorophenyl)butyl]-7-methoxy-1H-indole-3-carboxamide (CID 69433646) is N-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]-4-(3-chlorophenyl)butyl]-7-methoxy-1H-indole-3-carboxamide.
What is the SMILES notation for N-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]-4-(3-chlorophenyl)butyl]-7-methoxy-1H-indole-3-carboxamide?
The canonical SMILES for N-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]-4-(3-chlorophenyl)butyl]-7-methoxy-1H-indole-3-carboxamide is COc1cccc2c(C(=O)NCCC(Cc3cccc(Cl)c3)N3CCN(CCOc4ccc(Cl)c5ccccc45)CC3)c[nH]c12.
What is the InChIKey of N-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]-4-(3-chlorophenyl)butyl]-7-methoxy-1H-indole-3-carboxamide?
The InChIKey is BRHQFSRAHJKHSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38Cl2N4O3/c1-44-34-11-5-10-30-31(24-40-35(30)34)36(43)39-15-14-27(23-25-6-4-7-26(37)22-25)42-18-16-41(17-19-42)20-21-45-33-13-12-32(38)28-8-2-3-9-29(28)33/h2-13,22,24,27,40H,14-21,23H2,1H3,(H,39,43).
What are the key properties of N-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]-4-(3-chlorophenyl)butyl]-7-methoxy-1H-indole-3-carboxamide?
N-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]-4-(3-chlorophenyl)butyl]-7-methoxy-1H-indole-3-carboxamide has a molecular weight of 645.63 g/mol, XLogP of 7.06, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]-4-(3-chlorophenyl)butyl]-7-methoxy-1H-indole-3-carboxamide is sourced from PubChem (CID 69433646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).