2-[[4-(furan-2-ylmethyl)-5-(3-hydroxynaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone

C28H24N4O3S — CID 1150417

IUPAC2-[[4-(furan-2-ylmethyl)-5-(3-hydroxynaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone
SMILESC[C@@H]1Cc2ccccc2N1C(=O)CSc1nnc(-c2cc3ccccc3cc2O)n1Cc1ccco1
InChIInChI=1S/C28H24N4O3S/c1-18-13-21-9-4-5-11-24(21)32(18)26(34)17-36-28-30-29-27(31(28)16-22-10-6-12-35-22)23-14-19-7-2-3-8-20(19)15-25(23)33/h2-12,14-15,18,33H,13,16-17H2,1H3/t18-/m1/s1
InChIKeyYNVQCYSJZNCGFQ-GOSISDBHSA-N
MW496.59 g/mol
LogP5.52
Rot. Bonds6

About 2-[[4-(furan-2-ylmethyl)-5-(3-hydroxynaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone

2-[[4-(furan-2-ylmethyl)-5-(3-hydroxynaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone (PubChem CID 1150417) has the molecular formula C28H24N4O3S and a molecular weight of 496.59 g/mol. Its IUPAC name is 2-[[4-(furan-2-ylmethyl)-5-(3-hydroxynaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone.

Molecular Properties

Compound Name2-[[4-(furan-2-ylmethyl)-5-(3-hydroxynaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone
PubChem CID1150417
Molecular FormulaC28H24N4O3S
Molecular Weight496.59 g/mol
Exact Mass496.16
IUPAC Name2-[[4-(furan-2-ylmethyl)-5-(3-hydroxynaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone
SMILESC[C@@H]1Cc2ccccc2N1C(=O)CSc1nnc(-c2cc3ccccc3cc2O)n1Cc1ccco1
InChIInChI=1S/C28H24N4O3S/c1-18-13-21-9-4-5-11-24(21)32(18)26(34)17-36-28-30-29-27(31(28)16-22-10-6-12-35-22)23-14-19-7-2-3-8-20(19)15-25(23)33/h2-12,14-15,18,33H,13,16-17H2,1H3/t18-/m1/s1
InChIKeyYNVQCYSJZNCGFQ-GOSISDBHSA-N
XLogP5.52
TPSA84.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.59
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[4-(furan-2-ylmethyl)-5-(3-hydroxynaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone with MolForge

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Related Compounds

2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
CID 112782641
1-(2,3-dihydroindol-1-yl)-2-[[4-(furan-2-ylmethyl)-5-(3-hydroxynaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1150410
2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 51929180
2-[[4-(furan-2-ylmethyl)-5-(3-hydroxynaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1150394
2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
CID 42932815
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 7471925
3-(furan-2-ylmethyl)-2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 4780529
2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 46674319
2-[[4-(furan-2-ylmethyl)-5-(3-hydroxynaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 1150407
1-(2-methyl-2,3-dihydroindol-1-yl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 78502439
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 2624158
(4S)-5-[2-[[4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 37254753

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(furan-2-ylmethyl)-5-(3-hydroxynaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone?
The IUPAC name of 2-[[4-(furan-2-ylmethyl)-5-(3-hydroxynaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone (CID 1150417) is 2-[[4-(furan-2-ylmethyl)-5-(3-hydroxynaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone.
What is the SMILES notation for 2-[[4-(furan-2-ylmethyl)-5-(3-hydroxynaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone?
The canonical SMILES for 2-[[4-(furan-2-ylmethyl)-5-(3-hydroxynaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone is C[C@@H]1Cc2ccccc2N1C(=O)CSc1nnc(-c2cc3ccccc3cc2O)n1Cc1ccco1.
What is the InChIKey of 2-[[4-(furan-2-ylmethyl)-5-(3-hydroxynaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone?
The InChIKey is YNVQCYSJZNCGFQ-GOSISDBHSA-N. The full InChI is InChI=1S/C28H24N4O3S/c1-18-13-21-9-4-5-11-24(21)32(18)26(34)17-36-28-30-29-27(31(28)16-22-10-6-12-35-22)23-14-19-7-2-3-8-20(19)15-25(23)33/h2-12,14-15,18,33H,13,16-17H2,1H3/t18-/m1/s1.
What are the key properties of 2-[[4-(furan-2-ylmethyl)-5-(3-hydroxynaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone?
2-[[4-(furan-2-ylmethyl)-5-(3-hydroxynaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone has a molecular weight of 496.59 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(furan-2-ylmethyl)-5-(3-hydroxynaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone is sourced from PubChem (CID 1150417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).