2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one

C23H25N5O2S — CID 16586884

IUPAC2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one
SMILESCc1[nH]c2ccccc2c1C(=O)C(C)Sc1nnc(N2CCCC2)n1Cc1ccco1
InChIInChI=1S/C23H25N5O2S/c1-15-20(18-9-3-4-10-19(18)24-15)21(29)16(2)31-23-26-25-22(27-11-5-6-12-27)28(23)14-17-8-7-13-30-17/h3-4,7-10,13,16,24H,5-6,11-12,14H2,1-2H3
InChIKeyAPXYTAZYDYNLBA-UHFFFAOYSA-N
MW435.55 g/mol
LogP4.67
Rot. Bonds7

About 2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one

2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one (PubChem CID 16586884) has the molecular formula C23H25N5O2S and a molecular weight of 435.55 g/mol. Its IUPAC name is 2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one.

Molecular Properties

Compound Name2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one
PubChem CID16586884
Molecular FormulaC23H25N5O2S
Molecular Weight435.55 g/mol
Exact Mass435.17
IUPAC Name2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one
SMILESCc1[nH]c2ccccc2c1C(=O)C(C)Sc1nnc(N2CCCC2)n1Cc1ccco1
InChIInChI=1S/C23H25N5O2S/c1-15-20(18-9-3-4-10-19(18)24-15)21(29)16(2)31-23-26-25-22(27-11-5-6-12-27)28(23)14-17-8-7-13-30-17/h3-4,7-10,13,16,24H,5-6,11-12,14H2,1-2H3
InChIKeyAPXYTAZYDYNLBA-UHFFFAOYSA-N
XLogP4.67
TPSA79.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one with MolForge

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Related Compounds

2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)ethanone
CID 16586815
(2R)-1-(4-fluorophenyl)-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 51929619
(2R)-1-(2-methyl-1H-indol-3-yl)-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 39967437
1-(4-bromophenyl)-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 16586872
N,N-diethyl-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 134038593
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 46694059
1-(4-benzylpiperazin-1-yl)-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 55548372
2-[1-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 137309153
N-(1-benzylpyrrolidin-3-yl)-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55540338
2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 18153509
(2S)-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 94818482
N-(4-bromophenyl)-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55495810

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one?
The IUPAC name of 2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one (CID 16586884) is 2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one.
What is the SMILES notation for 2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one?
The canonical SMILES for 2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one is Cc1[nH]c2ccccc2c1C(=O)C(C)Sc1nnc(N2CCCC2)n1Cc1ccco1.
What is the InChIKey of 2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one?
The InChIKey is APXYTAZYDYNLBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2S/c1-15-20(18-9-3-4-10-19(18)24-15)21(29)16(2)31-23-26-25-22(27-11-5-6-12-27)28(23)14-17-8-7-13-30-17/h3-4,7-10,13,16,24H,5-6,11-12,14H2,1-2H3.
What are the key properties of 2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one?
2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one has a molecular weight of 435.55 g/mol, XLogP of 4.67, 7 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-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one is sourced from PubChem (CID 16586884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).