[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone

C23H29N3O3S — CID 9162606

IUPAC[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
SMILESCc1ccccc1CN1CCN(C(=O)c2ccc3c(c2)C[C@H](C)N3S(C)(=O)=O)CC1
InChIInChI=1S/C23H29N3O3S/c1-17-6-4-5-7-20(17)16-24-10-12-25(13-11-24)23(27)19-8-9-22-21(15-19)14-18(2)26(22)30(3,28)29/h4-9,15,18H,10-14,16H2,1-3H3/t18-/m0/s1
InChIKeyQLNJEJUEDYNNLB-SFHVURJKSA-N
MW427.57 g/mol
LogP2.66
Rot. Bonds4

About [(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone

[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone (PubChem CID 9162606) has the molecular formula C23H29N3O3S and a molecular weight of 427.57 g/mol. Its IUPAC name is [(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
PubChem CID9162606
Molecular FormulaC23H29N3O3S
Molecular Weight427.57 g/mol
Exact Mass427.19
IUPAC Name[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
SMILESCc1ccccc1CN1CCN(C(=O)c2ccc3c(c2)C[C@H](C)N3S(C)(=O)=O)CC1
InChIInChI=1S/C23H29N3O3S/c1-17-6-4-5-7-20(17)16-24-10-12-25(13-11-24)23(27)19-8-9-22-21(15-19)14-18(2)26(22)30(3,28)29/h4-9,15,18H,10-14,16H2,1-3H3/t18-/m0/s1
InChIKeyQLNJEJUEDYNNLB-SFHVURJKSA-N
XLogP2.66
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 46612490
[4-(2,3-dimethylphenyl)piperazin-1-yl]-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone
CID 9271143
[4-(2-fluorobenzoyl)piperazin-1-yl]-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone
CID 43050318
azepan-1-yl-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone
CID 9036686
azocan-1-yl-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone
CID 51200417
(2-methylphenyl)methyl 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 55472400
[4-(2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 55586978
2,3-dihydro-1H-inden-5-yl-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 8642471
[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 55472597
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-(4-methylsulfonylphenyl)methanone
CID 8641686
[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 43054201
[4-(4-fluorophenyl)piperazin-1-yl]-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone
CID 9207276

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of [(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone (CID 9162606) is [(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for [(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone is Cc1ccccc1CN1CCN(C(=O)c2ccc3c(c2)C[C@H](C)N3S(C)(=O)=O)CC1.
What is the InChIKey of [(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is QLNJEJUEDYNNLB-SFHVURJKSA-N. The full InChI is InChI=1S/C23H29N3O3S/c1-17-6-4-5-7-20(17)16-24-10-12-25(13-11-24)23(27)19-8-9-22-21(15-19)14-18(2)26(22)30(3,28)29/h4-9,15,18H,10-14,16H2,1-3H3/t18-/m0/s1.
What are the key properties of [(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone?
[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 427.57 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 9162606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).