[(1R)-7-methoxy-9-methyl-1'-(4-methylphenyl)sulfonylspiro[2,3-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1-yl]methanol

C23H27N3O4S — CID 71760147

IUPAC[(1R)-7-methoxy-9-methyl-1'-(4-methylphenyl)sulfonylspiro[2,3-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1-yl]methanol
SMILESCOc1ccc2c3c(n(C)c2c1)[C@H](CO)NCC31CN(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C23H27N3O4S/c1-15-4-7-17(8-5-15)31(28,29)26-13-23(14-26)12-24-19(11-27)22-21(23)18-9-6-16(30-3)10-20(18)25(22)2/h4-10,19,24,27H,11-14H2,1-3H3/t19-/m0/s1
InChIKeyWHTCQRCGQGHDMI-IBGZPJMESA-N
MW441.55 g/mol
LogP2.07
Rot. Bonds4

About [(1R)-7-methoxy-9-methyl-1'-(4-methylphenyl)sulfonylspiro[2,3-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1-yl]methanol

[(1R)-7-methoxy-9-methyl-1'-(4-methylphenyl)sulfonylspiro[2,3-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1-yl]methanol (PubChem CID 71760147) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is [(1R)-7-methoxy-9-methyl-1'-(4-methylphenyl)sulfonylspiro[2,3-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1-yl]methanol.

Molecular Properties

Compound Name[(1R)-7-methoxy-9-methyl-1'-(4-methylphenyl)sulfonylspiro[2,3-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1-yl]methanol
PubChem CID71760147
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC Name[(1R)-7-methoxy-9-methyl-1'-(4-methylphenyl)sulfonylspiro[2,3-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1-yl]methanol
SMILESCOc1ccc2c3c(n(C)c2c1)[C@H](CO)NCC31CN(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C23H27N3O4S/c1-15-4-7-17(8-5-15)31(28,29)26-13-23(14-26)12-24-19(11-27)22-21(23)18-9-6-16(30-3)10-20(18)25(22)2/h4-10,19,24,27H,11-14H2,1-3H3/t19-/m0/s1
InChIKeyWHTCQRCGQGHDMI-IBGZPJMESA-N
XLogP2.07
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(1R)-7-methoxy-9-methyl-1'-(4-methylphenyl)sulfonylspiro[2,3-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R)-7-methoxy-9-methyl-1'-(4-methylphenyl)sulfonylspiro[2,3-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1-yl]methanol?
The IUPAC name of [(1R)-7-methoxy-9-methyl-1'-(4-methylphenyl)sulfonylspiro[2,3-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1-yl]methanol (CID 71760147) is [(1R)-7-methoxy-9-methyl-1'-(4-methylphenyl)sulfonylspiro[2,3-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1-yl]methanol.
What is the SMILES notation for [(1R)-7-methoxy-9-methyl-1'-(4-methylphenyl)sulfonylspiro[2,3-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1-yl]methanol?
The canonical SMILES for [(1R)-7-methoxy-9-methyl-1'-(4-methylphenyl)sulfonylspiro[2,3-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1-yl]methanol is COc1ccc2c3c(n(C)c2c1)[C@H](CO)NCC31CN(S(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of [(1R)-7-methoxy-9-methyl-1'-(4-methylphenyl)sulfonylspiro[2,3-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1-yl]methanol?
The InChIKey is WHTCQRCGQGHDMI-IBGZPJMESA-N. The full InChI is InChI=1S/C23H27N3O4S/c1-15-4-7-17(8-5-15)31(28,29)26-13-23(14-26)12-24-19(11-27)22-21(23)18-9-6-16(30-3)10-20(18)25(22)2/h4-10,19,24,27H,11-14H2,1-3H3/t19-/m0/s1.
What are the key properties of [(1R)-7-methoxy-9-methyl-1'-(4-methylphenyl)sulfonylspiro[2,3-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1-yl]methanol?
[(1R)-7-methoxy-9-methyl-1'-(4-methylphenyl)sulfonylspiro[2,3-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1-yl]methanol has a molecular weight of 441.55 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-7-methoxy-9-methyl-1'-(4-methylphenyl)sulfonylspiro[2,3-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1-yl]methanol is sourced from PubChem (CID 71760147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).