1-(benzenesulfonyl)-3-[[(2S,5R)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]methyl]indole

C24H27N3O4S — CID 59172300

IUPAC1-(benzenesulfonyl)-3-[[(2S,5R)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]methyl]indole
SMILESCOC1=N[C@H](C(C)C)C(OC)=N[C@H]1Cc1cn(S(=O)(=O)c2ccccc2)c2ccccc12
InChIInChI=1S/C24H27N3O4S/c1-16(2)22-24(31-4)25-20(23(26-22)30-3)14-17-15-27(21-13-9-8-12-19(17)21)32(28,29)18-10-6-5-7-11-18/h5-13,15-16,20,22H,14H2,1-4H3/t20-,22+/m0/s1
InChIKeyXNALRNDPTIXAMZ-RBBKRZOGSA-N
MW453.56 g/mol
LogP3.92
Rot. Bonds5

About 1-(benzenesulfonyl)-3-[[(2S,5R)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]methyl]indole

1-(benzenesulfonyl)-3-[[(2S,5R)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]methyl]indole (PubChem CID 59172300) has the molecular formula C24H27N3O4S and a molecular weight of 453.56 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-[[(2S,5R)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]methyl]indole.

Molecular Properties

Compound Name1-(benzenesulfonyl)-3-[[(2S,5R)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]methyl]indole
PubChem CID59172300
Molecular FormulaC24H27N3O4S
Molecular Weight453.56 g/mol
Exact Mass453.17
IUPAC Name1-(benzenesulfonyl)-3-[[(2S,5R)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]methyl]indole
SMILESCOC1=N[C@H](C(C)C)C(OC)=N[C@H]1Cc1cn(S(=O)(=O)c2ccccc2)c2ccccc12
InChIInChI=1S/C24H27N3O4S/c1-16(2)22-24(31-4)25-20(23(26-22)30-3)14-17-15-27(21-13-9-8-12-19(17)21)32(28,29)18-10-6-5-7-11-18/h5-13,15-16,20,22H,14H2,1-4H3/t20-,22+/m0/s1
InChIKeyXNALRNDPTIXAMZ-RBBKRZOGSA-N
XLogP3.92
TPSA82.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(Phenylsulfonyl)-1H-indole
CID 315017
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CID 9902533
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CID 23655465
4-[3-(2-Dimethylamino-ethyl)-indole-1-sulfonyl]-phenylamine
CID 23757270
n1-(4-Aminobenzenesulfonyl)skatole
CID 10356663
N-benzenesulfonylgramine antagonist, 8
CID 11723168
1-(p-Toluenesulfonyl)tryptamine
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2-[1-(benzenesulfonyl)-1H-indol-3-yl]ethan-1-amine
CID 21071574
1-Benzenesulfonyl-3-piperidin-4-yl-1H-indole
CID 44388931
1-(4-Fluoro-benzenesulfonyl)-3-(1-methyl-pyrrolidin-3-yl)-1H-indole
CID 9924959
1-(4-Iodo-benzenesulfonyl)-3-(1-methyl-pyrrolidin-3-yl)-1H-indole
CID 10115854
4-[3-(1-Methyl-pyrrolidin-3-yl)-indole-1-sulfonyl]-phenylamine
CID 10291754

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-[[(2S,5R)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]methyl]indole?
The IUPAC name of 1-(benzenesulfonyl)-3-[[(2S,5R)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]methyl]indole (CID 59172300) is 1-(benzenesulfonyl)-3-[[(2S,5R)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]methyl]indole.
What is the SMILES notation for 1-(benzenesulfonyl)-3-[[(2S,5R)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]methyl]indole?
The canonical SMILES for 1-(benzenesulfonyl)-3-[[(2S,5R)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]methyl]indole is COC1=N[C@H](C(C)C)C(OC)=N[C@H]1Cc1cn(S(=O)(=O)c2ccccc2)c2ccccc12.
What is the InChIKey of 1-(benzenesulfonyl)-3-[[(2S,5R)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]methyl]indole?
The InChIKey is XNALRNDPTIXAMZ-RBBKRZOGSA-N. The full InChI is InChI=1S/C24H27N3O4S/c1-16(2)22-24(31-4)25-20(23(26-22)30-3)14-17-15-27(21-13-9-8-12-19(17)21)32(28,29)18-10-6-5-7-11-18/h5-13,15-16,20,22H,14H2,1-4H3/t20-,22+/m0/s1.
What are the key properties of 1-(benzenesulfonyl)-3-[[(2S,5R)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]methyl]indole?
1-(benzenesulfonyl)-3-[[(2S,5R)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]methyl]indole has a molecular weight of 453.56 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-3-[[(2S,5R)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]methyl]indole is sourced from PubChem (CID 59172300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).