2-methylpropyl N-[2-[[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]carbamate

C32H35N5O4S — CID 143733736

IUPAC2-methylpropyl N-[2-[[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]carbamate
SMILESCC(C)COC(=O)Nc1ccccc1CSc1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc2c(ccn2C)c1
InChIInChI=1S/C32H35N5O4S/c1-19(2)17-41-32(40)33-26-9-7-6-8-22(26)18-42-31-35-34-30(25-15-24(20(3)4)28(38)16-29(25)39)37(31)23-10-11-27-21(14-23)12-13-36(27)5/h6-16,19-20,38-39H,17-18H2,1-5H3,(H,33,40)
InChIKeyZABQBIHPUJNNEW-UHFFFAOYSA-N
MW585.73 g/mol
LogP7.46
Rot. Bonds9

About 2-methylpropyl N-[2-[[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]carbamate

2-methylpropyl N-[2-[[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]carbamate (PubChem CID 143733736) has the molecular formula C32H35N5O4S and a molecular weight of 585.73 g/mol. Its IUPAC name is 2-methylpropyl N-[2-[[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]carbamate.

Molecular Properties

Compound Name2-methylpropyl N-[2-[[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]carbamate
PubChem CID143733736
Molecular FormulaC32H35N5O4S
Molecular Weight585.73 g/mol
Exact Mass585.24
IUPAC Name2-methylpropyl N-[2-[[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]carbamate
SMILESCC(C)COC(=O)Nc1ccccc1CSc1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc2c(ccn2C)c1
InChIInChI=1S/C32H35N5O4S/c1-19(2)17-41-32(40)33-26-9-7-6-8-22(26)18-42-31-35-34-30(25-15-24(20(3)4)28(38)16-29(25)39)37(31)23-10-11-27-21(14-23)12-13-36(27)5/h6-16,19-20,38-39H,17-18H2,1-5H3,(H,33,40)
InChIKeyZABQBIHPUJNNEW-UHFFFAOYSA-N
XLogP7.46
TPSA114.43 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.73
LogP ≤ 57.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

4-[5-[(2-aminophenyl)methylsulfanyl]-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol;hydrochloride
CID 173052265
N-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-2,2,2-trifluoroacetamide
CID 135971886
4-[5-amino-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-5-methoxy-2-propan-2-ylphenol
CID 136603143
5-[4-(difluoromethoxy)-2-hydroxy-5-propan-2-ylphenyl]-4-(1-methylindol-5-yl)-1,2,4-triazole-3-carboxamide
CID 135924410
N-[5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]acetamide
CID 66986539
[5-hydroxy-4-[4-(1-methylindol-5-yl)-5-oxo-1H-1,2,4-triazol-3-yl]-2-propan-2-ylphenyl]carbamic acid
CID 151540062
[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-5-oxo-1,2,4-triazol-1-yl]methyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 135971850
[5-hydroxy-4-[4-(1-methylindol-5-yl)-5-oxo-1H-1,2,4-triazol-3-yl]-2-propan-2-ylphenyl] carbamate
CID 135955938
4-[5-aminosulfanyl-4-[4-ethyl-3-[methyl(2-methylpropyl)amino]phenyl]-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol
CID 136503223
4-[4-[4-(dimethylamino)phenyl]-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol;ethane
CID 143733718
2-tert-butyl-5-[2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-5-propan-2-ylphenyl]-4-(1-methylindol-5-yl)-1,2,4-triazol-3-one
CID 168784591
N-[2-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethoxy]ethyl]benzamide
CID 136501843

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[2-[[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]carbamate?
The IUPAC name of 2-methylpropyl N-[2-[[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]carbamate (CID 143733736) is 2-methylpropyl N-[2-[[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]carbamate.
What is the SMILES notation for 2-methylpropyl N-[2-[[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]carbamate?
The canonical SMILES for 2-methylpropyl N-[2-[[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]carbamate is CC(C)COC(=O)Nc1ccccc1CSc1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc2c(ccn2C)c1.
What is the InChIKey of 2-methylpropyl N-[2-[[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]carbamate?
The InChIKey is ZABQBIHPUJNNEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N5O4S/c1-19(2)17-41-32(40)33-26-9-7-6-8-22(26)18-42-31-35-34-30(25-15-24(20(3)4)28(38)16-29(25)39)37(31)23-10-11-27-21(14-23)12-13-36(27)5/h6-16,19-20,38-39H,17-18H2,1-5H3,(H,33,40).
What are the key properties of 2-methylpropyl N-[2-[[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]carbamate?
2-methylpropyl N-[2-[[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]carbamate has a molecular weight of 585.73 g/mol, XLogP of 7.46, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[2-[[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]carbamate is sourced from PubChem (CID 143733736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).