2-(5-chloro-2-phenyl-1H-indol-3-yl)-N,N-dihexylacetamide

C28H37ClN2O — CID 10479052

IUPAC2-(5-chloro-2-phenyl-1H-indol-3-yl)-N,N-dihexylacetamide
SMILESCCCCCCN(CCCCCC)C(=O)Cc1c(-c2ccccc2)[nH]c2ccc(Cl)cc12
InChIInChI=1S/C28H37ClN2O/c1-3-5-7-12-18-31(19-13-8-6-4-2)27(32)21-25-24-20-23(29)16-17-26(24)30-28(25)22-14-10-9-11-15-22/h9-11,14-17,20,30H,3-8,12-13,18-19,21H2,1-2H3
InChIKeyIFHZALGTLOWGGG-UHFFFAOYSA-N
MW453.07 g/mol
LogP8.02
Rot. Bonds13

About 2-(5-chloro-2-phenyl-1H-indol-3-yl)-N,N-dihexylacetamide

2-(5-chloro-2-phenyl-1H-indol-3-yl)-N,N-dihexylacetamide (PubChem CID 10479052) has the molecular formula C28H37ClN2O and a molecular weight of 453.07 g/mol. Its IUPAC name is 2-(5-chloro-2-phenyl-1H-indol-3-yl)-N,N-dihexylacetamide.

Molecular Properties

Compound Name2-(5-chloro-2-phenyl-1H-indol-3-yl)-N,N-dihexylacetamide
PubChem CID10479052
Molecular FormulaC28H37ClN2O
Molecular Weight453.07 g/mol
Exact Mass452.26
IUPAC Name2-(5-chloro-2-phenyl-1H-indol-3-yl)-N,N-dihexylacetamide
SMILESCCCCCCN(CCCCCC)C(=O)Cc1c(-c2ccccc2)[nH]c2ccc(Cl)cc12
InChIInChI=1S/C28H37ClN2O/c1-3-5-7-12-18-31(19-13-8-6-4-2)27(32)21-25-24-20-23(29)16-17-26(24)30-28(25)22-14-10-9-11-15-22/h9-11,14-17,20,30H,3-8,12-13,18-19,21H2,1-2H3
InChIKeyIFHZALGTLOWGGG-UHFFFAOYSA-N
XLogP8.02
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.07
LogP ≤ 58.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

EX 527
CID 5113032
Jnj-7777120
CID 4908365
SU 5614
CID 6536806
2-(4-Fluorophenyl)-N,N-dihexyl-1H-indole-3-acetamide
CID 132496
ST-1936
CID 9921064
Org27569
CID 44828492
(6S)-2-Chloro-5,6,7,8,9,10-hexahydro-cyclohept[b]indole-6-carboxamide
CID 914268
6-Chloro-2,3,4,9-tetrahydro-1H-carbazol-1-one
CID 612977
(1S)-6-chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide
CID 707029
Bas 05212031
CID 795532
2-Chloro-5,6,7,8,9,10-hexahydrocyclohepta(b)indole-6-carboxamide
CID 3612016
9-Chloro-7,12-dihydroindolo[3,2-d][1]benzazepin-6(5H)-one
CID 383785

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-phenyl-1H-indol-3-yl)-N,N-dihexylacetamide?
The IUPAC name of 2-(5-chloro-2-phenyl-1H-indol-3-yl)-N,N-dihexylacetamide (CID 10479052) is 2-(5-chloro-2-phenyl-1H-indol-3-yl)-N,N-dihexylacetamide.
What is the SMILES notation for 2-(5-chloro-2-phenyl-1H-indol-3-yl)-N,N-dihexylacetamide?
The canonical SMILES for 2-(5-chloro-2-phenyl-1H-indol-3-yl)-N,N-dihexylacetamide is CCCCCCN(CCCCCC)C(=O)Cc1c(-c2ccccc2)[nH]c2ccc(Cl)cc12.
What is the InChIKey of 2-(5-chloro-2-phenyl-1H-indol-3-yl)-N,N-dihexylacetamide?
The InChIKey is IFHZALGTLOWGGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37ClN2O/c1-3-5-7-12-18-31(19-13-8-6-4-2)27(32)21-25-24-20-23(29)16-17-26(24)30-28(25)22-14-10-9-11-15-22/h9-11,14-17,20,30H,3-8,12-13,18-19,21H2,1-2H3.
What are the key properties of 2-(5-chloro-2-phenyl-1H-indol-3-yl)-N,N-dihexylacetamide?
2-(5-chloro-2-phenyl-1H-indol-3-yl)-N,N-dihexylacetamide has a molecular weight of 453.07 g/mol, XLogP of 8.02, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-phenyl-1H-indol-3-yl)-N,N-dihexylacetamide is sourced from PubChem (CID 10479052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).