1-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(pyridin-2-ylmethoxy)indol-2-yl]-2-methylpropan-2-ol

C29H33ClN2O2S — CID 66612078

IUPAC1-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(pyridin-2-ylmethoxy)indol-2-yl]-2-methylpropan-2-ol
SMILESCC(C)(O)Cc1c(SC(C)(C)C)c2cc(OCc3ccccn3)ccc2n1Cc1ccc(Cl)cc1
InChIInChI=1S/C29H33ClN2O2S/c1-28(2,3)35-27-24-16-23(34-19-22-8-6-7-15-31-22)13-14-25(24)32(26(27)17-29(4,5)33)18-20-9-11-21(30)12-10-20/h6-16,33H,17-19H2,1-5H3
InChIKeyJQWYMCPVIPDHBG-UHFFFAOYSA-N
MW509.12 g/mol
LogP7.52
Rot. Bonds8

About 1-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(pyridin-2-ylmethoxy)indol-2-yl]-2-methylpropan-2-ol

1-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(pyridin-2-ylmethoxy)indol-2-yl]-2-methylpropan-2-ol (PubChem CID 66612078) has the molecular formula C29H33ClN2O2S and a molecular weight of 509.12 g/mol. Its IUPAC name is 1-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(pyridin-2-ylmethoxy)indol-2-yl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(pyridin-2-ylmethoxy)indol-2-yl]-2-methylpropan-2-ol
PubChem CID66612078
Molecular FormulaC29H33ClN2O2S
Molecular Weight509.12 g/mol
Exact Mass508.20
IUPAC Name1-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(pyridin-2-ylmethoxy)indol-2-yl]-2-methylpropan-2-ol
SMILESCC(C)(O)Cc1c(SC(C)(C)C)c2cc(OCc3ccccn3)ccc2n1Cc1ccc(Cl)cc1
InChIInChI=1S/C29H33ClN2O2S/c1-28(2,3)35-27-24-16-23(34-19-22-8-6-7-15-31-22)13-14-25(24)32(26(27)17-29(4,5)33)18-20-9-11-21(30)12-10-20/h6-16,33H,17-19H2,1-5H3
InChIKeyJQWYMCPVIPDHBG-UHFFFAOYSA-N
XLogP7.52
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.12
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-[(6-chloro-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid
CID 19098343
methyl 3-[3-tert-butylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-(pyridin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate
CID 59248884
3-[3-tert-butylsulfanyl-1-[[4-[2-methyl-3-(pyridin-2-ylmethyl)imidazol-4-yl]phenyl]methyl]-5-(pyridin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid
CID 66614503
amino 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate
CID 153261988
3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanenitrile
CID 66937094
3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-[(2S)-2-pyridin-2-ylpropoxy]indol-2-yl]-2,2-dimethylpropanoic acid
CID 101038239
ethyl 3-[3-tert-butylsulfanyl-1-ethyl-5-(pyridin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate
CID 71052704
3-[3-tert-butylsulfanyl-5-(pyridin-2-ylmethoxy)-1-[[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid
CID 67134236
3-[3-tert-butylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-(pyridin-2-ylmethoxy)indol-2-yl]-2,2-dimethyl-N-(1,3-thiazol-2-yl)propanamide
CID 87282679
5-[3-[[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]methyl]pentan-3-yl]-1,3,4-oxadiazol-2-amine
CID 68656178
3-[3-tert-butylsulfanyl-5-[(5,6-dimethyl-2-pyridinyl)methoxy]-1-[(4-pyridin-2-ylphenyl)methyl]indol-2-yl]-2,2-dimethylpropanoic acid
CID 66612375
3-[3-tert-butylsulfanyl-1-[(4-pyridin-2-ylphenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid
CID 66614533

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(pyridin-2-ylmethoxy)indol-2-yl]-2-methylpropan-2-ol?
The IUPAC name of 1-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(pyridin-2-ylmethoxy)indol-2-yl]-2-methylpropan-2-ol (CID 66612078) is 1-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(pyridin-2-ylmethoxy)indol-2-yl]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(pyridin-2-ylmethoxy)indol-2-yl]-2-methylpropan-2-ol?
The canonical SMILES for 1-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(pyridin-2-ylmethoxy)indol-2-yl]-2-methylpropan-2-ol is CC(C)(O)Cc1c(SC(C)(C)C)c2cc(OCc3ccccn3)ccc2n1Cc1ccc(Cl)cc1.
What is the InChIKey of 1-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(pyridin-2-ylmethoxy)indol-2-yl]-2-methylpropan-2-ol?
The InChIKey is JQWYMCPVIPDHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN2O2S/c1-28(2,3)35-27-24-16-23(34-19-22-8-6-7-15-31-22)13-14-25(24)32(26(27)17-29(4,5)33)18-20-9-11-21(30)12-10-20/h6-16,33H,17-19H2,1-5H3.
What are the key properties of 1-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(pyridin-2-ylmethoxy)indol-2-yl]-2-methylpropan-2-ol?
1-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(pyridin-2-ylmethoxy)indol-2-yl]-2-methylpropan-2-ol has a molecular weight of 509.12 g/mol, XLogP of 7.52, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(pyridin-2-ylmethoxy)indol-2-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 66612078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).