(1S)-1-[4-[[(1S)-2-methyl-9-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-3-pyridinyl]ethanol

C27H29N3O3S — CID 11730446

IUPAC(1S)-1-[4-[[(1S)-2-methyl-9-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-3-pyridinyl]ethanol
SMILESCc1ccc(S(=O)(=O)n2c3c(c4ccccc42)CCN(C)[C@H]3Cc2ccncc2[C@H](C)O)cc1
InChIInChI=1S/C27H29N3O3S/c1-18-8-10-21(11-9-18)34(32,33)30-25-7-5-4-6-22(25)23-13-15-29(3)26(27(23)30)16-20-12-14-28-17-24(20)19(2)31/h4-12,14,17,19,26,31H,13,15-16H2,1-3H3/t19-,26-/m0/s1
InChIKeyJMLYXEUFBLSQTH-SIBVEZHUSA-N
MW475.61 g/mol
LogP4.41
Rot. Bonds5

About (1S)-1-[4-[[(1S)-2-methyl-9-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-3-pyridinyl]ethanol

(1S)-1-[4-[[(1S)-2-methyl-9-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-3-pyridinyl]ethanol (PubChem CID 11730446) has the molecular formula C27H29N3O3S and a molecular weight of 475.61 g/mol. Its IUPAC name is (1S)-1-[4-[[(1S)-2-methyl-9-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-3-pyridinyl]ethanol.

Molecular Properties

Compound Name(1S)-1-[4-[[(1S)-2-methyl-9-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-3-pyridinyl]ethanol
PubChem CID11730446
Molecular FormulaC27H29N3O3S
Molecular Weight475.61 g/mol
Exact Mass475.19
IUPAC Name(1S)-1-[4-[[(1S)-2-methyl-9-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-3-pyridinyl]ethanol
SMILESCc1ccc(S(=O)(=O)n2c3c(c4ccccc42)CCN(C)[C@H]3Cc2ccncc2[C@H](C)O)cc1
InChIInChI=1S/C27H29N3O3S/c1-18-8-10-21(11-9-18)34(32,33)30-25-7-5-4-6-22(25)23-13-15-29(3)26(27(23)30)16-20-12-14-28-17-24(20)19(2)31/h4-12,14,17,19,26,31H,13,15-16H2,1-3H3/t19-,26-/m0/s1
InChIKeyJMLYXEUFBLSQTH-SIBVEZHUSA-N
XLogP4.41
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.61
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-methylidenebutyl)-9-(4-methylphenyl)sulfonyl-1-prop-2-enyl-3,4-dihydro-1H-pyrido[3,4-b]indole
CID 15953557
(12bR)-12-(4-methylphenyl)sulfonyl-1,3,4,6,7,12b-hexahydroindolo[2,3-a]quinolizin-2-one
CID 11418003
(3R,12bS)-3-(1-bromoethyl)-12-(4-methylphenyl)sulfonyl-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizine
CID 71431392
3-ethyl-3-hydroxy-12-(4-methylphenyl)sulfonyl-4,6,7,12b-tetrahydro-1H-indolo[2,3-a]quinolizin-2-one
CID 101428295
1-[(1R)-9-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-1-yl]pentan-2-one
CID 101268848
methyl (12bS)-1-ethyl-12-(4-methylphenyl)sulfonyl-2-oxo-4,6,7,12b-tetrahydro-3H-indolo[2,3-a]quinolizine-1-carboxylate
CID 102277029
tert-butyl 9-(benzenesulfonyl)-1-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate
CID 11755086
(2R,3R)-4-(4-methylphenyl)sulfonyl-2,3-diphenyl-2,3-dihydro-1H-cyclopenta[b]indole
CID 132600987
4-methyl-3-(4-methylphenyl)sulfonyl-1,2-dihydropyrrolo[2,3-b]indole
CID 134957407
(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
[(2S,3S)-3-[(1-methylindol-3-yl)methyl]-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 102101105
2-[(1-methylindol-3-yl)methyl]-1-(4-methylphenyl)sulfonyl-3-propan-2-ylindole
CID 118885461

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-[[(1S)-2-methyl-9-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-3-pyridinyl]ethanol?
The IUPAC name of (1S)-1-[4-[[(1S)-2-methyl-9-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-3-pyridinyl]ethanol (CID 11730446) is (1S)-1-[4-[[(1S)-2-methyl-9-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-3-pyridinyl]ethanol.
What is the SMILES notation for (1S)-1-[4-[[(1S)-2-methyl-9-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-3-pyridinyl]ethanol?
The canonical SMILES for (1S)-1-[4-[[(1S)-2-methyl-9-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-3-pyridinyl]ethanol is Cc1ccc(S(=O)(=O)n2c3c(c4ccccc42)CCN(C)[C@H]3Cc2ccncc2[C@H](C)O)cc1.
What is the InChIKey of (1S)-1-[4-[[(1S)-2-methyl-9-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-3-pyridinyl]ethanol?
The InChIKey is JMLYXEUFBLSQTH-SIBVEZHUSA-N. The full InChI is InChI=1S/C27H29N3O3S/c1-18-8-10-21(11-9-18)34(32,33)30-25-7-5-4-6-22(25)23-13-15-29(3)26(27(23)30)16-20-12-14-28-17-24(20)19(2)31/h4-12,14,17,19,26,31H,13,15-16H2,1-3H3/t19-,26-/m0/s1.
What are the key properties of (1S)-1-[4-[[(1S)-2-methyl-9-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-3-pyridinyl]ethanol?
(1S)-1-[4-[[(1S)-2-methyl-9-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-3-pyridinyl]ethanol has a molecular weight of 475.61 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-[[(1S)-2-methyl-9-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-3-pyridinyl]ethanol is sourced from PubChem (CID 11730446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).