5-(3-bromopropoxy)-1-(4-chlorophenyl)-4-propylindole

C20H21BrClNO — CID 54446720

IUPAC5-(3-bromopropoxy)-1-(4-chlorophenyl)-4-propylindole
SMILESCCCc1c(OCCCBr)ccc2c1ccn2-c1ccc(Cl)cc1
InChIInChI=1S/C20H21BrClNO/c1-2-4-18-17-11-13-23(16-7-5-15(22)6-8-16)19(17)9-10-20(18)24-14-3-12-21/h5-11,13H,2-4,12,14H2,1H3
InChIKeyWSALQUWHTKYMTN-UHFFFAOYSA-N
MW406.75 g/mol
LogP6.40
Rot. Bonds7

About 5-(3-bromopropoxy)-1-(4-chlorophenyl)-4-propylindole

5-(3-bromopropoxy)-1-(4-chlorophenyl)-4-propylindole (PubChem CID 54446720) has the molecular formula C20H21BrClNO and a molecular weight of 406.75 g/mol. Its IUPAC name is 5-(3-bromopropoxy)-1-(4-chlorophenyl)-4-propylindole.

Molecular Properties

Compound Name5-(3-bromopropoxy)-1-(4-chlorophenyl)-4-propylindole
PubChem CID54446720
Molecular FormulaC20H21BrClNO
Molecular Weight406.75 g/mol
Exact Mass405.05
IUPAC Name5-(3-bromopropoxy)-1-(4-chlorophenyl)-4-propylindole
SMILESCCCc1c(OCCCBr)ccc2c1ccn2-c1ccc(Cl)cc1
InChIInChI=1S/C20H21BrClNO/c1-2-4-18-17-11-13-23(16-7-5-15(22)6-8-16)19(17)9-10-20(18)24-14-3-12-21/h5-11,13H,2-4,12,14H2,1H3
InChIKeyWSALQUWHTKYMTN-UHFFFAOYSA-N
XLogP6.40
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.75
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-bromopropoxy)-1-(4-chlorophenyl)-4-propylindole?
The IUPAC name of 5-(3-bromopropoxy)-1-(4-chlorophenyl)-4-propylindole (CID 54446720) is 5-(3-bromopropoxy)-1-(4-chlorophenyl)-4-propylindole.
What is the SMILES notation for 5-(3-bromopropoxy)-1-(4-chlorophenyl)-4-propylindole?
The canonical SMILES for 5-(3-bromopropoxy)-1-(4-chlorophenyl)-4-propylindole is CCCc1c(OCCCBr)ccc2c1ccn2-c1ccc(Cl)cc1.
What is the InChIKey of 5-(3-bromopropoxy)-1-(4-chlorophenyl)-4-propylindole?
The InChIKey is WSALQUWHTKYMTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrClNO/c1-2-4-18-17-11-13-23(16-7-5-15(22)6-8-16)19(17)9-10-20(18)24-14-3-12-21/h5-11,13H,2-4,12,14H2,1H3.
What are the key properties of 5-(3-bromopropoxy)-1-(4-chlorophenyl)-4-propylindole?
5-(3-bromopropoxy)-1-(4-chlorophenyl)-4-propylindole has a molecular weight of 406.75 g/mol, XLogP of 6.40, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromopropoxy)-1-(4-chlorophenyl)-4-propylindole is sourced from PubChem (CID 54446720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).