3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[1-[2-(dimethylamino)ethyl]indol-5-yl]-1H-1,2,4-triazol-5-one

C23H27N5O3 — CID 138526263

IUPAC3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[1-[2-(dimethylamino)ethyl]indol-5-yl]-1H-1,2,4-triazol-5-one
SMILESCC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc3c(ccn3CCN(C)C)c2)c(O)cc1O
InChIInChI=1S/C23H27N5O3/c1-14(2)17-12-18(21(30)13-20(17)29)22-24-25-23(31)28(22)16-5-6-19-15(11-16)7-8-27(19)10-9-26(3)4/h5-8,11-14,29-30H,9-10H2,1-4H3,(H,25,31)
InChIKeyDFTPISYFBADXAB-UHFFFAOYSA-N
MW421.50 g/mol
LogP3.28
Rot. Bonds6

About 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[1-[2-(dimethylamino)ethyl]indol-5-yl]-1H-1,2,4-triazol-5-one

3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[1-[2-(dimethylamino)ethyl]indol-5-yl]-1H-1,2,4-triazol-5-one (PubChem CID 138526263) has the molecular formula C23H27N5O3 and a molecular weight of 421.50 g/mol. Its IUPAC name is 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[1-[2-(dimethylamino)ethyl]indol-5-yl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[1-[2-(dimethylamino)ethyl]indol-5-yl]-1H-1,2,4-triazol-5-one
PubChem CID138526263
Molecular FormulaC23H27N5O3
Molecular Weight421.50 g/mol
Exact Mass421.21
IUPAC Name3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[1-[2-(dimethylamino)ethyl]indol-5-yl]-1H-1,2,4-triazol-5-one
SMILESCC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc3c(ccn3CCN(C)C)c2)c(O)cc1O
InChIInChI=1S/C23H27N5O3/c1-14(2)17-12-18(21(30)13-20(17)29)22-24-25-23(31)28(22)16-5-6-19-15(11-16)7-8-27(19)10-9-26(3)4/h5-8,11-14,29-30H,9-10H2,1-4H3,(H,25,31)
InChIKeyDFTPISYFBADXAB-UHFFFAOYSA-N
XLogP3.28
TPSA99.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]butanamide
CID 144807759
N-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]-3-(5-fluoro-2,4-dioxo-1-pyridinyl)-N-methylpropanamide
CID 153219613
2-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]acetic acid
CID 136501864
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
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]-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-N-methylpropanamide
CID 136501630
4-[1-[2-[1-[2-[(1S,2R,3S,5S)-2,3-dihydroxy-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]acetyl]piperidin-4-yl]ethyl]indol-5-yl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one
CID 137102416
[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
indolizino[1,2-b]quinolin-9-yl 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]carbamate
CID 136501852
[5-hydroxy-4-[4-(1-methylindol-5-yl)-5-oxo-1H-1,2,4-triazol-3-yl]-2-propan-2-ylphenyl] carbamate
CID 135955938
5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-1-methylindole-3-sulfonic acid
CID 136994974
3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-1H-1,2,4-triazol-5-one
CID 177126538
sodium;hydride;[5-hydroxy-4-[4-(1-methylindol-5-yl)-5-oxo-1H-1,2,4-triazol-3-yl]-2-propan-2-ylphenyl] dihydrogen phosphate
CID 173008682

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[1-[2-(dimethylamino)ethyl]indol-5-yl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[1-[2-(dimethylamino)ethyl]indol-5-yl]-1H-1,2,4-triazol-5-one (CID 138526263) is 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[1-[2-(dimethylamino)ethyl]indol-5-yl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[1-[2-(dimethylamino)ethyl]indol-5-yl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[1-[2-(dimethylamino)ethyl]indol-5-yl]-1H-1,2,4-triazol-5-one is CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc3c(ccn3CCN(C)C)c2)c(O)cc1O.
What is the InChIKey of 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[1-[2-(dimethylamino)ethyl]indol-5-yl]-1H-1,2,4-triazol-5-one?
The InChIKey is DFTPISYFBADXAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3/c1-14(2)17-12-18(21(30)13-20(17)29)22-24-25-23(31)28(22)16-5-6-19-15(11-16)7-8-27(19)10-9-26(3)4/h5-8,11-14,29-30H,9-10H2,1-4H3,(H,25,31).
What are the key properties of 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[1-[2-(dimethylamino)ethyl]indol-5-yl]-1H-1,2,4-triazol-5-one?
3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[1-[2-(dimethylamino)ethyl]indol-5-yl]-1H-1,2,4-triazol-5-one has a molecular weight of 421.50 g/mol, XLogP of 3.28, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[1-[2-(dimethylamino)ethyl]indol-5-yl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 138526263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).