1-chloro-4-(2-methylpent-4-enyl)benzene;ethane;3-ethyl-1H-indole;(3Z)-penta-1,3-diene

C35H58ClN — CID 145481821

IUPAC1-chloro-4-(2-methylpent-4-enyl)benzene;ethane;3-ethyl-1H-indole;(3Z)-penta-1,3-diene
SMILESC=C/C=C\C.C=CCC(C)Cc1ccc(Cl)cc1.CC.CC.CC.CC.CCc1c[nH]c2ccccc12
InChIInChI=1S/C12H15Cl.C10H11N.C5H8.4C2H6/c1-3-4-10(2)9-11-5-7-12(13)8-6-11;1-2-8-7-11-10-6-4-3-5-9(8)10;1-3-5-4-2;4*1-2/h3,5-8,10H,1,4,9H2,2H3;3-7,11H,2H2,1H3;3-5H,1H2,2H3;4*1-2H3/b;;5-4-;;;;
InChIKeyHNSUEWAEDLHRGV-PYLJNOPHSA-N
MW528.31 g/mol
LogP12.68
Rot. Bonds6

About 1-chloro-4-(2-methylpent-4-enyl)benzene;ethane;3-ethyl-1H-indole;(3Z)-penta-1,3-diene

1-chloro-4-(2-methylpent-4-enyl)benzene;ethane;3-ethyl-1H-indole;(3Z)-penta-1,3-diene (PubChem CID 145481821) has the molecular formula C35H58ClN and a molecular weight of 528.31 g/mol. Its IUPAC name is 1-chloro-4-(2-methylpent-4-enyl)benzene;ethane;3-ethyl-1H-indole;(3Z)-penta-1,3-diene.

Molecular Properties

Compound Name1-chloro-4-(2-methylpent-4-enyl)benzene;ethane;3-ethyl-1H-indole;(3Z)-penta-1,3-diene
PubChem CID145481821
Molecular FormulaC35H58ClN
Molecular Weight528.31 g/mol
Exact Mass527.43
IUPAC Name1-chloro-4-(2-methylpent-4-enyl)benzene;ethane;3-ethyl-1H-indole;(3Z)-penta-1,3-diene
SMILESC=C/C=C\C.C=CCC(C)Cc1ccc(Cl)cc1.CC.CC.CC.CC.CCc1c[nH]c2ccccc12
InChIInChI=1S/C12H15Cl.C10H11N.C5H8.4C2H6/c1-3-4-10(2)9-11-5-7-12(13)8-6-11;1-2-8-7-11-10-6-4-3-5-9(8)10;1-3-5-4-2;4*1-2/h3,5-8,10H,1,4,9H2,2H3;3-7,11H,2H2,1H3;3-5H,1H2,2H3;4*1-2H3/b;;5-4-;;;;
InChIKeyHNSUEWAEDLHRGV-PYLJNOPHSA-N
XLogP12.68
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.31
LogP ≤ 512.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(2-methylpent-4-enyl)benzene;ethane;3-ethyl-1H-indole;(3Z)-penta-1,3-diene?
The IUPAC name of 1-chloro-4-(2-methylpent-4-enyl)benzene;ethane;3-ethyl-1H-indole;(3Z)-penta-1,3-diene (CID 145481821) is 1-chloro-4-(2-methylpent-4-enyl)benzene;ethane;3-ethyl-1H-indole;(3Z)-penta-1,3-diene.
What is the SMILES notation for 1-chloro-4-(2-methylpent-4-enyl)benzene;ethane;3-ethyl-1H-indole;(3Z)-penta-1,3-diene?
The canonical SMILES for 1-chloro-4-(2-methylpent-4-enyl)benzene;ethane;3-ethyl-1H-indole;(3Z)-penta-1,3-diene is C=C/C=C\C.C=CCC(C)Cc1ccc(Cl)cc1.CC.CC.CC.CC.CCc1c[nH]c2ccccc12.
What is the InChIKey of 1-chloro-4-(2-methylpent-4-enyl)benzene;ethane;3-ethyl-1H-indole;(3Z)-penta-1,3-diene?
The InChIKey is HNSUEWAEDLHRGV-PYLJNOPHSA-N. The full InChI is InChI=1S/C12H15Cl.C10H11N.C5H8.4C2H6/c1-3-4-10(2)9-11-5-7-12(13)8-6-11;1-2-8-7-11-10-6-4-3-5-9(8)10;1-3-5-4-2;4*1-2/h3,5-8,10H,1,4,9H2,2H3;3-7,11H,2H2,1H3;3-5H,1H2,2H3;4*1-2H3/b;;5-4-;;;;.
What are the key properties of 1-chloro-4-(2-methylpent-4-enyl)benzene;ethane;3-ethyl-1H-indole;(3Z)-penta-1,3-diene?
1-chloro-4-(2-methylpent-4-enyl)benzene;ethane;3-ethyl-1H-indole;(3Z)-penta-1,3-diene has a molecular weight of 528.31 g/mol, XLogP of 12.68, 6 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(2-methylpent-4-enyl)benzene;ethane;3-ethyl-1H-indole;(3Z)-penta-1,3-diene is sourced from PubChem (CID 145481821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).