5-bromo-1-[11-methyl-10,10-di(propan-2-yl)dodecyl]indole

C27H44BrN — CID 152563642

IUPAC5-bromo-1-[11-methyl-10,10-di(propan-2-yl)dodecyl]indole
SMILESCC(C)C(CCCCCCCCCn1ccc2cc(Br)ccc21)(C(C)C)C(C)C
InChIInChI=1S/C27H44BrN/c1-21(2)27(22(3)4,23(5)6)17-12-10-8-7-9-11-13-18-29-19-16-24-20-25(28)14-15-26(24)29/h14-16,19-23H,7-13,17-18H2,1-6H3
InChIKeyYQACIBJDFBKAML-UHFFFAOYSA-N
MW462.56 g/mol
LogP9.48
Rot. Bonds13

About 5-bromo-1-[11-methyl-10,10-di(propan-2-yl)dodecyl]indole

5-bromo-1-[11-methyl-10,10-di(propan-2-yl)dodecyl]indole (PubChem CID 152563642) has the molecular formula C27H44BrN and a molecular weight of 462.56 g/mol. Its IUPAC name is 5-bromo-1-[11-methyl-10,10-di(propan-2-yl)dodecyl]indole.

Molecular Properties

Compound Name5-bromo-1-[11-methyl-10,10-di(propan-2-yl)dodecyl]indole
PubChem CID152563642
Molecular FormulaC27H44BrN
Molecular Weight462.56 g/mol
Exact Mass461.27
IUPAC Name5-bromo-1-[11-methyl-10,10-di(propan-2-yl)dodecyl]indole
SMILESCC(C)C(CCCCCCCCCn1ccc2cc(Br)ccc21)(C(C)C)C(C)C
InChIInChI=1S/C27H44BrN/c1-21(2)27(22(3)4,23(5)6)17-12-10-8-7-9-11-13-18-29-19-16-24-20-25(28)14-15-26(24)29/h14-16,19-23H,7-13,17-18H2,1-6H3
InChIKeyYQACIBJDFBKAML-UHFFFAOYSA-N
XLogP9.48
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.56
LogP ≤ 59.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-1-[11-methyl-10,10-di(propan-2-yl)dodecyl]indole
CID 151276834
5-(5-bromoindol-1-yl)pentanoic acid
CID 43152065
4-(5-bromoindol-1-yl)butoxy-tert-butyl-dimethylsilane
CID 151910538
N-[2-(5-bromoindol-1-yl)ethyl]-3,3-dimethylbutan-1-amine
CID 55194932
5-bromo-1-pent-3-ynylindole
CID 116619720
4-fluoro-1-[11-methyl-10,10-di(propan-2-yl)dodecyl]indole-5-carboxylic acid
CID 150008970
5-bromo-1-(2-propylsulfonylethyl)indole
CID 106731628
(2S,3R)-2-[3-(5-bromoindol-1-yl)propanoylamino]-3-methylpentanoic acid
CID 45490726
4-(6-bromoindol-1-yl)butan-1-amine
CID 62566051
4-(6-bromoindol-1-yl)butan-1-ol
CID 116621821
6-bromo-1-(3-methylbutyl)indole
CID 116621828
N-[(5-bromoindol-1-yl)methyl]acetamide
CID 173119259

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[11-methyl-10,10-di(propan-2-yl)dodecyl]indole?
The IUPAC name of 5-bromo-1-[11-methyl-10,10-di(propan-2-yl)dodecyl]indole (CID 152563642) is 5-bromo-1-[11-methyl-10,10-di(propan-2-yl)dodecyl]indole.
What is the SMILES notation for 5-bromo-1-[11-methyl-10,10-di(propan-2-yl)dodecyl]indole?
The canonical SMILES for 5-bromo-1-[11-methyl-10,10-di(propan-2-yl)dodecyl]indole is CC(C)C(CCCCCCCCCn1ccc2cc(Br)ccc21)(C(C)C)C(C)C.
What is the InChIKey of 5-bromo-1-[11-methyl-10,10-di(propan-2-yl)dodecyl]indole?
The InChIKey is YQACIBJDFBKAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44BrN/c1-21(2)27(22(3)4,23(5)6)17-12-10-8-7-9-11-13-18-29-19-16-24-20-25(28)14-15-26(24)29/h14-16,19-23H,7-13,17-18H2,1-6H3.
What are the key properties of 5-bromo-1-[11-methyl-10,10-di(propan-2-yl)dodecyl]indole?
5-bromo-1-[11-methyl-10,10-di(propan-2-yl)dodecyl]indole has a molecular weight of 462.56 g/mol, XLogP of 9.48, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[11-methyl-10,10-di(propan-2-yl)dodecyl]indole is sourced from PubChem (CID 152563642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).