4-[4-(1-methylindol-5-yl)-5-(quinolin-6-ylamino)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol

C29H26N6O2 — CID 135971887

IUPAC4-[4-(1-methylindol-5-yl)-5-(quinolin-6-ylamino)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol
SMILESCC(C)c1cc(-c2nnc(Nc3ccc4ncccc4c3)n2-c2ccc3c(ccn3C)c2)c(O)cc1O
InChIInChI=1S/C29H26N6O2/c1-17(2)22-15-23(27(37)16-26(22)36)28-32-33-29(31-20-6-8-24-18(13-20)5-4-11-30-24)35(28)21-7-9-25-19(14-21)10-12-34(25)3/h4-17,36-37H,1-3H3,(H,31,33)
InChIKeyOTMRSILIQSOGDJ-UHFFFAOYSA-N
MW490.57 g/mol
LogP6.25
Rot. Bonds5

About 4-[4-(1-methylindol-5-yl)-5-(quinolin-6-ylamino)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol

4-[4-(1-methylindol-5-yl)-5-(quinolin-6-ylamino)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol (PubChem CID 135971887) has the molecular formula C29H26N6O2 and a molecular weight of 490.57 g/mol. Its IUPAC name is 4-[4-(1-methylindol-5-yl)-5-(quinolin-6-ylamino)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol.

Molecular Properties

Compound Name4-[4-(1-methylindol-5-yl)-5-(quinolin-6-ylamino)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol
PubChem CID135971887
Molecular FormulaC29H26N6O2
Molecular Weight490.57 g/mol
Exact Mass490.21
IUPAC Name4-[4-(1-methylindol-5-yl)-5-(quinolin-6-ylamino)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol
SMILESCC(C)c1cc(-c2nnc(Nc3ccc4ncccc4c3)n2-c2ccc3c(ccn3C)c2)c(O)cc1O
InChIInChI=1S/C29H26N6O2/c1-17(2)22-15-23(27(37)16-26(22)36)28-32-33-29(31-20-6-8-24-18(13-20)5-4-11-30-24)35(28)21-7-9-25-19(14-21)10-12-34(25)3/h4-17,36-37H,1-3H3,(H,31,33)
InChIKeyOTMRSILIQSOGDJ-UHFFFAOYSA-N
XLogP6.25
TPSA101.02 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.57
LogP ≤ 56.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-methylindol-5-yl)-5-(quinolin-6-ylamino)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol?
The IUPAC name of 4-[4-(1-methylindol-5-yl)-5-(quinolin-6-ylamino)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol (CID 135971887) is 4-[4-(1-methylindol-5-yl)-5-(quinolin-6-ylamino)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol.
What is the SMILES notation for 4-[4-(1-methylindol-5-yl)-5-(quinolin-6-ylamino)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol?
The canonical SMILES for 4-[4-(1-methylindol-5-yl)-5-(quinolin-6-ylamino)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol is CC(C)c1cc(-c2nnc(Nc3ccc4ncccc4c3)n2-c2ccc3c(ccn3C)c2)c(O)cc1O.
What is the InChIKey of 4-[4-(1-methylindol-5-yl)-5-(quinolin-6-ylamino)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol?
The InChIKey is OTMRSILIQSOGDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N6O2/c1-17(2)22-15-23(27(37)16-26(22)36)28-32-33-29(31-20-6-8-24-18(13-20)5-4-11-30-24)35(28)21-7-9-25-19(14-21)10-12-34(25)3/h4-17,36-37H,1-3H3,(H,31,33).
What are the key properties of 4-[4-(1-methylindol-5-yl)-5-(quinolin-6-ylamino)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol?
4-[4-(1-methylindol-5-yl)-5-(quinolin-6-ylamino)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol has a molecular weight of 490.57 g/mol, XLogP of 6.25, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-methylindol-5-yl)-5-(quinolin-6-ylamino)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol is sourced from PubChem (CID 135971887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).