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

C27H27N5O3 — CID 135971857

IUPAC4-[5-(3-methoxyanilino)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol
SMILESCOc1cccc(Nc2nnc(-c3cc(C(C)C)c(O)cc3O)n2-c2ccc3c(ccn3C)c2)c1
InChIInChI=1S/C27H27N5O3/c1-16(2)21-14-22(25(34)15-24(21)33)26-29-30-27(28-18-6-5-7-20(13-18)35-4)32(26)19-8-9-23-17(12-19)10-11-31(23)3/h5-16,33-34H,1-4H3,(H,28,30)
InChIKeyQRCDPGACVVTIQE-UHFFFAOYSA-N
MW469.55 g/mol
LogP5.71
Rot. Bonds6

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

4-[5-(3-methoxyanilino)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol (PubChem CID 135971857) has the molecular formula C27H27N5O3 and a molecular weight of 469.55 g/mol. Its IUPAC name is 4-[5-(3-methoxyanilino)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol.

Molecular Properties

Compound Name4-[5-(3-methoxyanilino)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol
PubChem CID135971857
Molecular FormulaC27H27N5O3
Molecular Weight469.55 g/mol
Exact Mass469.21
IUPAC Name4-[5-(3-methoxyanilino)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol
SMILESCOc1cccc(Nc2nnc(-c3cc(C(C)C)c(O)cc3O)n2-c2ccc3c(ccn3C)c2)c1
InChIInChI=1S/C27H27N5O3/c1-16(2)21-14-22(25(34)15-24(21)33)26-29-30-27(28-18-6-5-7-20(13-18)35-4)32(26)19-8-9-23-17(12-19)10-11-31(23)3/h5-16,33-34H,1-4H3,(H,28,30)
InChIKeyQRCDPGACVVTIQE-UHFFFAOYSA-N
XLogP5.71
TPSA97.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.55
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

CID 16113122
CID 16113122
CID 23648236
CID 23648236
CID 135971874
CID 135971874
CID 135971887
CID 135971887
CID 136097767
CID 136097767
CID 44445621
CID 44445621
CID 135971803
CID 135971803
CID 135971808
CID 135971808
CID 135971810
CID 135971810
CID 135971818
CID 135971818
CID 135971827
CID 135971827
CID 135971831
CID 135971831

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-methoxyanilino)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol?
The IUPAC name of 4-[5-(3-methoxyanilino)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol (CID 135971857) is 4-[5-(3-methoxyanilino)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol.
What is the SMILES notation for 4-[5-(3-methoxyanilino)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol?
The canonical SMILES for 4-[5-(3-methoxyanilino)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol is COc1cccc(Nc2nnc(-c3cc(C(C)C)c(O)cc3O)n2-c2ccc3c(ccn3C)c2)c1.
What is the InChIKey of 4-[5-(3-methoxyanilino)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol?
The InChIKey is QRCDPGACVVTIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O3/c1-16(2)21-14-22(25(34)15-24(21)33)26-29-30-27(28-18-6-5-7-20(13-18)35-4)32(26)19-8-9-23-17(12-19)10-11-31(23)3/h5-16,33-34H,1-4H3,(H,28,30).
What are the key properties of 4-[5-(3-methoxyanilino)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol?
4-[5-(3-methoxyanilino)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol has a molecular weight of 469.55 g/mol, XLogP of 5.71, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-methoxyanilino)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol is sourced from PubChem (CID 135971857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).