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

C27H44BrN — CID 151276834

IUPAC6-bromo-1-[11-methyl-10,10-di(propan-2-yl)dodecyl]indole
SMILESCC(C)C(CCCCCCCCCn1ccc2ccc(Br)cc21)(C(C)C)C(C)C
InChIInChI=1S/C27H44BrN/c1-21(2)27(22(3)4,23(5)6)17-12-10-8-7-9-11-13-18-29-19-16-24-14-15-25(28)20-26(24)29/h14-16,19-23H,7-13,17-18H2,1-6H3
InChIKeyNXNKNOZUKAUGAK-UHFFFAOYSA-N
MW462.56 g/mol
LogP9.48
Rot. Bonds13

About 6-bromo-1-[11-methyl-10,10-di(propan-2-yl)dodecyl]indole

6-bromo-1-[11-methyl-10,10-di(propan-2-yl)dodecyl]indole (PubChem CID 151276834) has the molecular formula C27H44BrN and a molecular weight of 462.56 g/mol. Its IUPAC name is 6-bromo-1-[11-methyl-10,10-di(propan-2-yl)dodecyl]indole.

Molecular Properties

Compound Name6-bromo-1-[11-methyl-10,10-di(propan-2-yl)dodecyl]indole
PubChem CID151276834
Molecular FormulaC27H44BrN
Molecular Weight462.56 g/mol
Exact Mass461.27
IUPAC Name6-bromo-1-[11-methyl-10,10-di(propan-2-yl)dodecyl]indole
SMILESCC(C)C(CCCCCCCCCn1ccc2ccc(Br)cc21)(C(C)C)C(C)C
InChIInChI=1S/C27H44BrN/c1-21(2)27(22(3)4,23(5)6)17-12-10-8-7-9-11-13-18-29-19-16-24-14-15-25(28)20-26(24)29/h14-16,19-23H,7-13,17-18H2,1-6H3
InChIKeyNXNKNOZUKAUGAK-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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Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-[11-methyl-10,10-di(propan-2-yl)dodecyl]indole?
The IUPAC name of 6-bromo-1-[11-methyl-10,10-di(propan-2-yl)dodecyl]indole (CID 151276834) is 6-bromo-1-[11-methyl-10,10-di(propan-2-yl)dodecyl]indole.
What is the SMILES notation for 6-bromo-1-[11-methyl-10,10-di(propan-2-yl)dodecyl]indole?
The canonical SMILES for 6-bromo-1-[11-methyl-10,10-di(propan-2-yl)dodecyl]indole is CC(C)C(CCCCCCCCCn1ccc2ccc(Br)cc21)(C(C)C)C(C)C.
What is the InChIKey of 6-bromo-1-[11-methyl-10,10-di(propan-2-yl)dodecyl]indole?
The InChIKey is NXNKNOZUKAUGAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44BrN/c1-21(2)27(22(3)4,23(5)6)17-12-10-8-7-9-11-13-18-29-19-16-24-14-15-25(28)20-26(24)29/h14-16,19-23H,7-13,17-18H2,1-6H3.
What are the key properties of 6-bromo-1-[11-methyl-10,10-di(propan-2-yl)dodecyl]indole?
6-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 6-bromo-1-[11-methyl-10,10-di(propan-2-yl)dodecyl]indole is sourced from PubChem (CID 151276834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).