2-[3-tert-butylsulfanyl-5-(pyridin-2-ylmethoxy)-1H-indol-2-yl]-3-phenylpropanal

C27H28N2O2S — CID 89015629

IUPAC2-[3-tert-butylsulfanyl-5-(pyridin-2-ylmethoxy)-1H-indol-2-yl]-3-phenylpropanal
SMILESCC(C)(C)Sc1c(C(C=O)Cc2ccccc2)[nH]c2ccc(OCc3ccccn3)cc12
InChIInChI=1S/C27H28N2O2S/c1-27(2,3)32-26-23-16-22(31-18-21-11-7-8-14-28-21)12-13-24(23)29-25(26)20(17-30)15-19-9-5-4-6-10-19/h4-14,16-17,20,29H,15,18H2,1-3H3
InChIKeyJIWJUSJBKOMTDP-UHFFFAOYSA-N
MW444.60 g/mol
LogP6.56
Rot. Bonds8

About 2-[3-tert-butylsulfanyl-5-(pyridin-2-ylmethoxy)-1H-indol-2-yl]-3-phenylpropanal

2-[3-tert-butylsulfanyl-5-(pyridin-2-ylmethoxy)-1H-indol-2-yl]-3-phenylpropanal (PubChem CID 89015629) has the molecular formula C27H28N2O2S and a molecular weight of 444.60 g/mol. Its IUPAC name is 2-[3-tert-butylsulfanyl-5-(pyridin-2-ylmethoxy)-1H-indol-2-yl]-3-phenylpropanal.

Molecular Properties

Compound Name2-[3-tert-butylsulfanyl-5-(pyridin-2-ylmethoxy)-1H-indol-2-yl]-3-phenylpropanal
PubChem CID89015629
Molecular FormulaC27H28N2O2S
Molecular Weight444.60 g/mol
Exact Mass444.19
IUPAC Name2-[3-tert-butylsulfanyl-5-(pyridin-2-ylmethoxy)-1H-indol-2-yl]-3-phenylpropanal
SMILESCC(C)(C)Sc1c(C(C=O)Cc2ccccc2)[nH]c2ccc(OCc3ccccn3)cc12
InChIInChI=1S/C27H28N2O2S/c1-27(2,3)32-26-23-16-22(31-18-21-11-7-8-14-28-21)12-13-24(23)29-25(26)20(17-30)15-19-9-5-4-6-10-19/h4-14,16-17,20,29H,15,18H2,1-3H3
InChIKeyJIWJUSJBKOMTDP-UHFFFAOYSA-N
XLogP6.56
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.60
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-[3-tert-butylsulfanyl-5-(pyridin-2-ylmethoxy)-1H-indol-2-yl]-2,2-diethyl-4-[4-(5-fluoropyrimidin-2-yl)phenyl]butanoic acid
CID 69480007
3-[3-tert-butylsulfanyl-5-(pyridin-2-ylmethoxy)-1H-indol-2-yl]-2,2-diethyl-4-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]butanoic acid
CID 69476413
2-[3-tert-butylsulfanyl-5-(2-pyridin-2-ylethyl)-1H-indol-2-yl]acetaldehyde
CID 89015702
3-[3-tert-butylsulfanyl-5-[(5-methyl-2-pyridinyl)methoxy]-1H-indol-2-yl]-2,2-diethyl-4-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]butanoic acid
CID 69477408
(2R)-2-[3-tert-butylsulfanyl-1-methyl-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-3-[4-(5-methoxypyrimidin-2-yl)phenyl]propanal
CID 89015679
tert-butyl formate;1-(5-phenylmethoxy-1H-indazol-3-yl)ethanone
CID 159625660
2-[3-tert-butylsulfanyl-4-methyl-5-(pyridin-2-ylmethoxy)-1H-indol-2-yl]-2-cyclopentylacetic acid
CID 68640207
ethyl 3-[3-tert-butylsulfanyl-1-ethyl-5-(pyridin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate
CID 71052704
1-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(pyridin-2-ylmethoxy)indol-2-yl]-2-methylpropan-2-ol
CID 66612078
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
2-[4-methyl-3-methylsulfonyl-5-(pyridin-2-ylmethoxy)-1H-indol-2-yl]-3-phenylpropanoic acid
CID 68622495
2-[3-tert-butylsulfanyl-4-methyl-5-[(5-methyl-2-pyridinyl)methoxy]-1H-indol-2-yl]-3-phenylpropanoic acid
CID 68624679

Frequently Asked Questions

What is the IUPAC name of 2-[3-tert-butylsulfanyl-5-(pyridin-2-ylmethoxy)-1H-indol-2-yl]-3-phenylpropanal?
The IUPAC name of 2-[3-tert-butylsulfanyl-5-(pyridin-2-ylmethoxy)-1H-indol-2-yl]-3-phenylpropanal (CID 89015629) is 2-[3-tert-butylsulfanyl-5-(pyridin-2-ylmethoxy)-1H-indol-2-yl]-3-phenylpropanal.
What is the SMILES notation for 2-[3-tert-butylsulfanyl-5-(pyridin-2-ylmethoxy)-1H-indol-2-yl]-3-phenylpropanal?
The canonical SMILES for 2-[3-tert-butylsulfanyl-5-(pyridin-2-ylmethoxy)-1H-indol-2-yl]-3-phenylpropanal is CC(C)(C)Sc1c(C(C=O)Cc2ccccc2)[nH]c2ccc(OCc3ccccn3)cc12.
What is the InChIKey of 2-[3-tert-butylsulfanyl-5-(pyridin-2-ylmethoxy)-1H-indol-2-yl]-3-phenylpropanal?
The InChIKey is JIWJUSJBKOMTDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O2S/c1-27(2,3)32-26-23-16-22(31-18-21-11-7-8-14-28-21)12-13-24(23)29-25(26)20(17-30)15-19-9-5-4-6-10-19/h4-14,16-17,20,29H,15,18H2,1-3H3.
What are the key properties of 2-[3-tert-butylsulfanyl-5-(pyridin-2-ylmethoxy)-1H-indol-2-yl]-3-phenylpropanal?
2-[3-tert-butylsulfanyl-5-(pyridin-2-ylmethoxy)-1H-indol-2-yl]-3-phenylpropanal has a molecular weight of 444.60 g/mol, XLogP of 6.56, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-tert-butylsulfanyl-5-(pyridin-2-ylmethoxy)-1H-indol-2-yl]-3-phenylpropanal is sourced from PubChem (CID 89015629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).