1-[1-[(4-chlorophenyl)methyl]-2-(2,2-dimethylbutyl)-5-methylindol-3-yl]-3,3-dimethylbutan-1-one

C28H36ClNO — CID 170089181

IUPAC1-[1-[(4-chlorophenyl)methyl]-2-(2,2-dimethylbutyl)-5-methylindol-3-yl]-3,3-dimethylbutan-1-one
SMILESCCC(C)(C)Cc1c(C(=O)CC(C)(C)C)c2cc(C)ccc2n1Cc1ccc(Cl)cc1
InChIInChI=1S/C28H36ClNO/c1-8-28(6,7)16-24-26(25(31)17-27(3,4)5)22-15-19(2)9-14-23(22)30(24)18-20-10-12-21(29)13-11-20/h9-15H,8,16-18H2,1-7H3
InChIKeyXKMRFZNCBDKCPC-UHFFFAOYSA-N
MW438.06 g/mol
LogP8.25
Rot. Bonds7

About 1-[1-[(4-chlorophenyl)methyl]-2-(2,2-dimethylbutyl)-5-methylindol-3-yl]-3,3-dimethylbutan-1-one

1-[1-[(4-chlorophenyl)methyl]-2-(2,2-dimethylbutyl)-5-methylindol-3-yl]-3,3-dimethylbutan-1-one (PubChem CID 170089181) has the molecular formula C28H36ClNO and a molecular weight of 438.06 g/mol. Its IUPAC name is 1-[1-[(4-chlorophenyl)methyl]-2-(2,2-dimethylbutyl)-5-methylindol-3-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[1-[(4-chlorophenyl)methyl]-2-(2,2-dimethylbutyl)-5-methylindol-3-yl]-3,3-dimethylbutan-1-one
PubChem CID170089181
Molecular FormulaC28H36ClNO
Molecular Weight438.06 g/mol
Exact Mass437.25
IUPAC Name1-[1-[(4-chlorophenyl)methyl]-2-(2,2-dimethylbutyl)-5-methylindol-3-yl]-3,3-dimethylbutan-1-one
SMILESCCC(C)(C)Cc1c(C(=O)CC(C)(C)C)c2cc(C)ccc2n1Cc1ccc(Cl)cc1
InChIInChI=1S/C28H36ClNO/c1-8-28(6,7)16-24-26(25(31)17-27(3,4)5)22-15-19(2)9-14-23(22)30(24)18-20-10-12-21(29)13-11-20/h9-15H,8,16-18H2,1-7H3
InChIKeyXKMRFZNCBDKCPC-UHFFFAOYSA-N
XLogP8.25
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.06
LogP ≤ 58.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

9-[[4-[(3,6-dimethylcarbazol-9-yl)methyl]phenyl]methyl]-3,6-dimethylcarbazole
CID 58883537
2-[1-[(4-chlorophenyl)methyl]-2,5-dimethylindol-3-yl]acetic acid
CID 165351742
3-[1-[(4-chlorophenyl)methyl]-3-(2-methylpropanoyl)-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid
CID 151255415
3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-methylindol-2-yl]-2,2-dimethylpropanenitrile
CID 170089039
ethyl 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-methoxyindol-2-yl]-2,2-dimethylpropanoate
CID 19935666
3,3-dimethylbutanoyl chloride;ethyl 3-[1-[(4-chlorophenyl)methyl]-3-(3,3-dimethylbutanoyl)-5-methoxypyrrolo[3,2-b]pyridin-2-yl]-2,2-dimethylpropanoate;ethyl 3-[1-[(4-chlorophenyl)methyl]-5-methoxypyrrolo[3,2-b]pyridin-2-yl]-2,2-dimethylpropanoate
CID 158826693
2-[1-[(4-chlorophenyl)methyl]-5-methyl-2-(trifluoromethyl)indol-3-yl]-2-oxo-N-pyrimidin-4-ylacetamide
CID 68912713
2-[2-chloro-1-[(4-chlorophenyl)methyl]-5-methylindol-3-yl]-N-(2-chloro-4-pyridinyl)-2-oxoacetamide
CID 53307201
[2-chloro-1-[(4-chlorophenyl)methyl]-5-methylindol-3-yl]-(2-pyridin-4-yl-1,3-oxazol-5-yl)methanone
CID 67243557
3-[1-[(4-chlorophenyl)methyl]-3-(3,3-dimethylbutanoyl)-5-(quinolin-2-ylmethoxy)indol-2-yl]-2-methylpropanoic acid
CID 18947549
methyl 3-[3-tert-butylsulfanyl-5-hydroxy-1-[(4-methylphenyl)methyl]indol-2-yl]-2,2-dimethylpropanoate
CID 59248883
propyl 2-[1-[(4-chlorophenyl)methyl]-6-methyl-2-oxoquinolin-4-yl]propanoate
CID 12802826

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-chlorophenyl)methyl]-2-(2,2-dimethylbutyl)-5-methylindol-3-yl]-3,3-dimethylbutan-1-one?
The IUPAC name of 1-[1-[(4-chlorophenyl)methyl]-2-(2,2-dimethylbutyl)-5-methylindol-3-yl]-3,3-dimethylbutan-1-one (CID 170089181) is 1-[1-[(4-chlorophenyl)methyl]-2-(2,2-dimethylbutyl)-5-methylindol-3-yl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-[1-[(4-chlorophenyl)methyl]-2-(2,2-dimethylbutyl)-5-methylindol-3-yl]-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-[1-[(4-chlorophenyl)methyl]-2-(2,2-dimethylbutyl)-5-methylindol-3-yl]-3,3-dimethylbutan-1-one is CCC(C)(C)Cc1c(C(=O)CC(C)(C)C)c2cc(C)ccc2n1Cc1ccc(Cl)cc1.
What is the InChIKey of 1-[1-[(4-chlorophenyl)methyl]-2-(2,2-dimethylbutyl)-5-methylindol-3-yl]-3,3-dimethylbutan-1-one?
The InChIKey is XKMRFZNCBDKCPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClNO/c1-8-28(6,7)16-24-26(25(31)17-27(3,4)5)22-15-19(2)9-14-23(22)30(24)18-20-10-12-21(29)13-11-20/h9-15H,8,16-18H2,1-7H3.
What are the key properties of 1-[1-[(4-chlorophenyl)methyl]-2-(2,2-dimethylbutyl)-5-methylindol-3-yl]-3,3-dimethylbutan-1-one?
1-[1-[(4-chlorophenyl)methyl]-2-(2,2-dimethylbutyl)-5-methylindol-3-yl]-3,3-dimethylbutan-1-one has a molecular weight of 438.06 g/mol, XLogP of 8.25, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-chlorophenyl)methyl]-2-(2,2-dimethylbutyl)-5-methylindol-3-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 170089181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).