1-tert-butyl-5-[5-(5-tert-butylindol-1-yl)-2,5-dimethylhexan-2-yl]indazole

C31H43N3 — CID 155014010

IUPAC1-tert-butyl-5-[5-(5-tert-butylindol-1-yl)-2,5-dimethylhexan-2-yl]indazole
SMILESCC(C)(C)c1ccc2c(ccn2C(C)(C)CCC(C)(C)c2ccc3c(cnn3C(C)(C)C)c2)c1
InChIInChI=1S/C31H43N3/c1-28(2,3)24-11-13-26-22(19-24)15-18-33(26)31(9,10)17-16-30(7,8)25-12-14-27-23(20-25)21-32-34(27)29(4,5)6/h11-15,18-21H,16-17H2,1-10H3
InChIKeyGQLWYQVSOBATHY-UHFFFAOYSA-N
MW457.71 g/mol
LogP8.54
Rot. Bonds5

About 1-tert-butyl-5-[5-(5-tert-butylindol-1-yl)-2,5-dimethylhexan-2-yl]indazole

1-tert-butyl-5-[5-(5-tert-butylindol-1-yl)-2,5-dimethylhexan-2-yl]indazole (PubChem CID 155014010) has the molecular formula C31H43N3 and a molecular weight of 457.71 g/mol. Its IUPAC name is 1-tert-butyl-5-[5-(5-tert-butylindol-1-yl)-2,5-dimethylhexan-2-yl]indazole.

Molecular Properties

Compound Name1-tert-butyl-5-[5-(5-tert-butylindol-1-yl)-2,5-dimethylhexan-2-yl]indazole
PubChem CID155014010
Molecular FormulaC31H43N3
Molecular Weight457.71 g/mol
Exact Mass457.35
IUPAC Name1-tert-butyl-5-[5-(5-tert-butylindol-1-yl)-2,5-dimethylhexan-2-yl]indazole
SMILESCC(C)(C)c1ccc2c(ccn2C(C)(C)CCC(C)(C)c2ccc3c(cnn3C(C)(C)C)c2)c1
InChIInChI=1S/C31H43N3/c1-28(2,3)24-11-13-26-22(19-24)15-18-33(26)31(9,10)17-16-30(7,8)25-12-14-27-23(20-25)21-32-34(27)29(4,5)6/h11-15,18-21H,16-17H2,1-10H3
InChIKeyGQLWYQVSOBATHY-UHFFFAOYSA-N
XLogP8.54
TPSA22.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.71
LogP ≤ 58.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-[5-(5-tert-butylindol-1-yl)-2,5-dimethylhexan-2-yl]indazole?
The IUPAC name of 1-tert-butyl-5-[5-(5-tert-butylindol-1-yl)-2,5-dimethylhexan-2-yl]indazole (CID 155014010) is 1-tert-butyl-5-[5-(5-tert-butylindol-1-yl)-2,5-dimethylhexan-2-yl]indazole.
What is the SMILES notation for 1-tert-butyl-5-[5-(5-tert-butylindol-1-yl)-2,5-dimethylhexan-2-yl]indazole?
The canonical SMILES for 1-tert-butyl-5-[5-(5-tert-butylindol-1-yl)-2,5-dimethylhexan-2-yl]indazole is CC(C)(C)c1ccc2c(ccn2C(C)(C)CCC(C)(C)c2ccc3c(cnn3C(C)(C)C)c2)c1.
What is the InChIKey of 1-tert-butyl-5-[5-(5-tert-butylindol-1-yl)-2,5-dimethylhexan-2-yl]indazole?
The InChIKey is GQLWYQVSOBATHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N3/c1-28(2,3)24-11-13-26-22(19-24)15-18-33(26)31(9,10)17-16-30(7,8)25-12-14-27-23(20-25)21-32-34(27)29(4,5)6/h11-15,18-21H,16-17H2,1-10H3.
What are the key properties of 1-tert-butyl-5-[5-(5-tert-butylindol-1-yl)-2,5-dimethylhexan-2-yl]indazole?
1-tert-butyl-5-[5-(5-tert-butylindol-1-yl)-2,5-dimethylhexan-2-yl]indazole has a molecular weight of 457.71 g/mol, XLogP of 8.54, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-[5-(5-tert-butylindol-1-yl)-2,5-dimethylhexan-2-yl]indazole is sourced from PubChem (CID 155014010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).