(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

C22H29N5O2S — CID 39967437

IUPAC(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
SMILESCc1[nH]c2ccccc2c1C(=O)[C@@H](C)Sc1nnc(N2CCOCC2)n1CC(C)C
InChIInChI=1S/C22H29N5O2S/c1-14(2)13-27-21(26-9-11-29-12-10-26)24-25-22(27)30-16(4)20(28)19-15(3)23-18-8-6-5-7-17(18)19/h5-8,14,16,23H,9-13H2,1-4H3/t16-/m1/s1
InChIKeyWXFOCYLBVHBVPN-MRXNPFEDSA-N
MW427.57 g/mol
LogP3.92
Rot. Bonds7

About (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

(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 (PubChem CID 39967437) has the molecular formula C22H29N5O2S and a molecular weight of 427.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID39967437
Molecular FormulaC22H29N5O2S
Molecular Weight427.57 g/mol
Exact Mass427.20
IUPAC Name(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
SMILESCc1[nH]c2ccccc2c1C(=O)[C@@H](C)Sc1nnc(N2CCOCC2)n1CC(C)C
InChIInChI=1S/C22H29N5O2S/c1-14(2)13-27-21(26-9-11-29-12-10-26)24-25-22(27)30-16(4)20(28)19-15(3)23-18-8-6-5-7-17(18)19/h5-8,14,16,23H,9-13H2,1-4H3/t16-/m1/s1
InChIKeyWXFOCYLBVHBVPN-MRXNPFEDSA-N
XLogP3.92
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Launch Full Analysis

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)propan-1-one
CID 16586884
1-(3,4-dimethylphenyl)-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 60604515
(2R)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one
CID 7625622
N-[1-(4-fluorophenyl)ethyl]-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55392737
(2R)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one
CID 7681743
(2S)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one
CID 7266216
2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone
CID 43032173
(2S)-N-(2,5-dimethylphenyl)-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8999876
2-[[5-(3-methylfuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one
CID 4789070
1-(4-ethylpiperazin-1-yl)-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 55392848
(2S)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one
CID 7416920
2-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 51210197

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1[nH]c2ccccc2c1C(=O)[C@@H](C)Sc1nnc(N2CCOCC2)n1CC(C)C.
What is the InChIKey of (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?
The InChIKey is WXFOCYLBVHBVPN-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H29N5O2S/c1-14(2)13-27-21(26-9-11-29-12-10-26)24-25-22(27)30-16(4)20(28)19-15(3)23-18-8-6-5-7-17(18)19/h5-8,14,16,23H,9-13H2,1-4H3/t16-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 427.57 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 39967437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).