3-methyl-1-(4-methylphenyl)sulfonyl-2-[(1R,2S)-2-phenylcyclopropyl]indole

C25H23NO2S — CID 137395262

IUPAC3-methyl-1-(4-methylphenyl)sulfonyl-2-[(1R,2S)-2-phenylcyclopropyl]indole
SMILESCc1ccc(S(=O)(=O)n2c([C@@H]3C[C@@H]3c3ccccc3)c(C)c3ccccc32)cc1
InChIInChI=1S/C25H23NO2S/c1-17-12-14-20(15-13-17)29(27,28)26-24-11-7-6-10-21(24)18(2)25(26)23-16-22(23)19-8-4-3-5-9-19/h3-15,22-23H,16H2,1-2H3/t22-,23-/m1/s1
InChIKeyMQTXVSJYAHUDHY-DHIUTWEWSA-N
MW401.53 g/mol
LogP5.77
Rot. Bonds4

About 3-methyl-1-(4-methylphenyl)sulfonyl-2-[(1R,2S)-2-phenylcyclopropyl]indole

3-methyl-1-(4-methylphenyl)sulfonyl-2-[(1R,2S)-2-phenylcyclopropyl]indole (PubChem CID 137395262) has the molecular formula C25H23NO2S and a molecular weight of 401.53 g/mol. Its IUPAC name is 3-methyl-1-(4-methylphenyl)sulfonyl-2-[(1R,2S)-2-phenylcyclopropyl]indole.

Molecular Properties

Compound Name3-methyl-1-(4-methylphenyl)sulfonyl-2-[(1R,2S)-2-phenylcyclopropyl]indole
PubChem CID137395262
Molecular FormulaC25H23NO2S
Molecular Weight401.53 g/mol
Exact Mass401.14
IUPAC Name3-methyl-1-(4-methylphenyl)sulfonyl-2-[(1R,2S)-2-phenylcyclopropyl]indole
SMILESCc1ccc(S(=O)(=O)n2c([C@@H]3C[C@@H]3c3ccccc3)c(C)c3ccccc32)cc1
InChIInChI=1S/C25H23NO2S/c1-17-12-14-20(15-13-17)29(27,28)26-24-11-7-6-10-21(24)18(2)25(26)23-16-22(23)19-8-4-3-5-9-19/h3-15,22-23H,16H2,1-2H3/t22-,23-/m1/s1
InChIKeyMQTXVSJYAHUDHY-DHIUTWEWSA-N
XLogP5.77
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.53
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,3R)-4-(4-methylphenyl)sulfonyl-2,3-diphenyl-2,3-dihydro-1H-cyclopenta[b]indole
CID 132600987
(2R,3R)-2,3-bis(4-chlorophenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1H-cyclopenta[b]indole
CID 132600989
(1R,3R,4S)-3-chloro-4-methyl-9-(4-methylphenyl)sulfonyl-1-phenyl-1,2,3,4-tetrahydrocarbazole
CID 139095266
(1R,12R)-3-(4-methylphenyl)sulfonyl-15-oxa-3-azatetracyclo[10.2.1.02,10.04,9]pentadeca-2(10),4,6,8,13-pentaene
CID 102127651
2-(4-bromophenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1H-cyclopenta[b]indole
CID 132600980
1-[3-methyl-1-(4-methylphenyl)sulfonylindol-2-yl]-3-phenylprop-2-yn-1-one
CID 134852452
2-(diethoxymethyl)-3-methyl-1-(4-methylphenyl)sulfonylindole
CID 10620251
(12bR)-12-(4-methylphenyl)sulfonyl-1,3,4,6,7,12b-hexahydroindolo[2,3-a]quinolizin-2-one
CID 11418003
9-(benzenesulfonyl)-1-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-1H-pyrido[3,4-b]indole
CID 10077310
N,N-dibenzyl-2-[3-methyl-1-(4-methylphenyl)sulfonylindol-2-yl]ethanamine
CID 177394867
3-(3-carbazol-9-ylcarbazol-9-yl)-9-[9-[9-(4-methylphenyl)sulfonylcarbazol-3-yl]carbazol-3-yl]carbazole
CID 24814813
3-[3-[3-(3-carbazol-9-ylcarbazol-9-yl)carbazol-9-yl]carbazol-9-yl]-9-[9-[9-[9-(4-methylphenyl)sulfonylcarbazol-3-yl]carbazol-3-yl]carbazol-3-yl]carbazole
CID 25209134

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(4-methylphenyl)sulfonyl-2-[(1R,2S)-2-phenylcyclopropyl]indole?
The IUPAC name of 3-methyl-1-(4-methylphenyl)sulfonyl-2-[(1R,2S)-2-phenylcyclopropyl]indole (CID 137395262) is 3-methyl-1-(4-methylphenyl)sulfonyl-2-[(1R,2S)-2-phenylcyclopropyl]indole.
What is the SMILES notation for 3-methyl-1-(4-methylphenyl)sulfonyl-2-[(1R,2S)-2-phenylcyclopropyl]indole?
The canonical SMILES for 3-methyl-1-(4-methylphenyl)sulfonyl-2-[(1R,2S)-2-phenylcyclopropyl]indole is Cc1ccc(S(=O)(=O)n2c([C@@H]3C[C@@H]3c3ccccc3)c(C)c3ccccc32)cc1.
What is the InChIKey of 3-methyl-1-(4-methylphenyl)sulfonyl-2-[(1R,2S)-2-phenylcyclopropyl]indole?
The InChIKey is MQTXVSJYAHUDHY-DHIUTWEWSA-N. The full InChI is InChI=1S/C25H23NO2S/c1-17-12-14-20(15-13-17)29(27,28)26-24-11-7-6-10-21(24)18(2)25(26)23-16-22(23)19-8-4-3-5-9-19/h3-15,22-23H,16H2,1-2H3/t22-,23-/m1/s1.
What are the key properties of 3-methyl-1-(4-methylphenyl)sulfonyl-2-[(1R,2S)-2-phenylcyclopropyl]indole?
3-methyl-1-(4-methylphenyl)sulfonyl-2-[(1R,2S)-2-phenylcyclopropyl]indole has a molecular weight of 401.53 g/mol, XLogP of 5.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(4-methylphenyl)sulfonyl-2-[(1R,2S)-2-phenylcyclopropyl]indole is sourced from PubChem (CID 137395262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).