6-chloro-3-[3-(3-methylbutyl)-5-phenylimidazol-4-yl]-1H-indole

C22H22ClN3 — CID 66561791

IUPAC6-chloro-3-[3-(3-methylbutyl)-5-phenylimidazol-4-yl]-1H-indole
SMILESCC(C)CCn1cnc(-c2ccccc2)c1-c1c[nH]c2cc(Cl)ccc12
InChIInChI=1S/C22H22ClN3/c1-15(2)10-11-26-14-25-21(16-6-4-3-5-7-16)22(26)19-13-24-20-12-17(23)8-9-18(19)20/h3-9,12-15,24H,10-11H2,1-2H3
InChIKeyKQWCRTLKSSPIOZ-UHFFFAOYSA-N
MW363.89 g/mol
LogP6.40
Rot. Bonds5

About 6-chloro-3-[3-(3-methylbutyl)-5-phenylimidazol-4-yl]-1H-indole

6-chloro-3-[3-(3-methylbutyl)-5-phenylimidazol-4-yl]-1H-indole (PubChem CID 66561791) has the molecular formula C22H22ClN3 and a molecular weight of 363.89 g/mol. Its IUPAC name is 6-chloro-3-[3-(3-methylbutyl)-5-phenylimidazol-4-yl]-1H-indole.

Molecular Properties

Compound Name6-chloro-3-[3-(3-methylbutyl)-5-phenylimidazol-4-yl]-1H-indole
PubChem CID66561791
Molecular FormulaC22H22ClN3
Molecular Weight363.89 g/mol
Exact Mass363.15
IUPAC Name6-chloro-3-[3-(3-methylbutyl)-5-phenylimidazol-4-yl]-1H-indole
SMILESCC(C)CCn1cnc(-c2ccccc2)c1-c1c[nH]c2cc(Cl)ccc12
InChIInChI=1S/C22H22ClN3/c1-15(2)10-11-26-14-25-21(16-6-4-3-5-7-16)22(26)19-13-24-20-12-17(23)8-9-18(19)20/h3-9,12-15,24H,10-11H2,1-2H3
InChIKeyKQWCRTLKSSPIOZ-UHFFFAOYSA-N
XLogP6.40
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.89
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[3-(3-methylbutyl)-5-phenylimidazol-4-yl]-1H-indole?
The IUPAC name of 6-chloro-3-[3-(3-methylbutyl)-5-phenylimidazol-4-yl]-1H-indole (CID 66561791) is 6-chloro-3-[3-(3-methylbutyl)-5-phenylimidazol-4-yl]-1H-indole.
What is the SMILES notation for 6-chloro-3-[3-(3-methylbutyl)-5-phenylimidazol-4-yl]-1H-indole?
The canonical SMILES for 6-chloro-3-[3-(3-methylbutyl)-5-phenylimidazol-4-yl]-1H-indole is CC(C)CCn1cnc(-c2ccccc2)c1-c1c[nH]c2cc(Cl)ccc12.
What is the InChIKey of 6-chloro-3-[3-(3-methylbutyl)-5-phenylimidazol-4-yl]-1H-indole?
The InChIKey is KQWCRTLKSSPIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3/c1-15(2)10-11-26-14-25-21(16-6-4-3-5-7-16)22(26)19-13-24-20-12-17(23)8-9-18(19)20/h3-9,12-15,24H,10-11H2,1-2H3.
What are the key properties of 6-chloro-3-[3-(3-methylbutyl)-5-phenylimidazol-4-yl]-1H-indole?
6-chloro-3-[3-(3-methylbutyl)-5-phenylimidazol-4-yl]-1H-indole has a molecular weight of 363.89 g/mol, XLogP of 6.40, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[3-(3-methylbutyl)-5-phenylimidazol-4-yl]-1H-indole is sourced from PubChem (CID 66561791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).