methanol;1-[4-[4-[(4-methylpiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-N-methylsulfanylethanamine

C24H34N4O2S — CID 153397533

IUPACmethanol;1-[4-[4-[(4-methylpiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-N-methylsulfanylethanamine
SMILESCO.CSNC(C)c1ccc(-c2c[nH]c3nccc(OCC4(C)CCNCC4)c23)cc1
InChIInChI=1S/C23H30N4OS.CH4O/c1-16(27-29-3)17-4-6-18(7-5-17)19-14-26-22-21(19)20(8-11-25-22)28-15-23(2)9-12-24-13-10-23;1-2/h4-8,11,14,16,24,27H,9-10,12-13,15H2,1-3H3,(H,25,26);2H,1H3
InChIKeyPBQPYGBLMNVDRA-UHFFFAOYSA-N
MW442.63 g/mol
LogP4.54
Rot. Bonds7

About methanol;1-[4-[4-[(4-methylpiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-N-methylsulfanylethanamine

methanol;1-[4-[4-[(4-methylpiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-N-methylsulfanylethanamine (PubChem CID 153397533) has the molecular formula C24H34N4O2S and a molecular weight of 442.63 g/mol. Its IUPAC name is methanol;1-[4-[4-[(4-methylpiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-N-methylsulfanylethanamine.

Molecular Properties

Compound Namemethanol;1-[4-[4-[(4-methylpiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-N-methylsulfanylethanamine
PubChem CID153397533
Molecular FormulaC24H34N4O2S
Molecular Weight442.63 g/mol
Exact Mass442.24
IUPAC Namemethanol;1-[4-[4-[(4-methylpiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-N-methylsulfanylethanamine
SMILESCO.CSNC(C)c1ccc(-c2c[nH]c3nccc(OCC4(C)CCNCC4)c23)cc1
InChIInChI=1S/C23H30N4OS.CH4O/c1-16(27-29-3)17-4-6-18(7-5-17)19-14-26-22-21(19)20(8-11-25-22)28-15-23(2)9-12-24-13-10-23;1-2/h4-8,11,14,16,24,27H,9-10,12-13,15H2,1-3H3,(H,25,26);2H,1H3
InChIKeyPBQPYGBLMNVDRA-UHFFFAOYSA-N
XLogP4.54
TPSA82.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.63
LogP ≤ 54.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(3-fluoro-5-propan-2-yloxyphenyl)-4-[(4-methylpiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridine
CID 146333366
2-methyl-4-[4-[(4-methylpiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile
CID 146333347
3-(4-ethyl-3-fluorophenyl)-4-[(4-methylpiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridine;thiohydroxylamine
CID 153397621
3-(2,4-difluorophenyl)-4-[(4-methylpiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridine
CID 146333330
N-[[3-[4-[(4-methylpiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]acetamide
CID 146333328
4-[(4-methylpiperidin-4-yl)methoxy]-3-(1-methylsulfanylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridine
CID 153397459
3-(3,5-difluorophenyl)-4-[2-(4-methylpiperidin-4-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine
CID 153397598
3-(3,5-difluorophenyl)-5-methyl-4-[(4-methylpiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridine
CID 146333363
3-(2,3-dihydro-1H-indol-6-yl)-4-ethoxy-1H-pyrrolo[2,3-b]pyridine
CID 146401486
2-propan-2-yloxy-N-[4-[4-(1,2,3,4-tetrahydroisoquinolin-7-yloxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]acetamide
CID 146273807
4-[2-chloro-4-(3-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]piperidin-4-ol
CID 170437249
4-(piperidin-3-ylmethoxy)-3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridine
CID 165156703

Frequently Asked Questions

What is the IUPAC name of methanol;1-[4-[4-[(4-methylpiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-N-methylsulfanylethanamine?
The IUPAC name of methanol;1-[4-[4-[(4-methylpiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-N-methylsulfanylethanamine (CID 153397533) is methanol;1-[4-[4-[(4-methylpiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-N-methylsulfanylethanamine.
What is the SMILES notation for methanol;1-[4-[4-[(4-methylpiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-N-methylsulfanylethanamine?
The canonical SMILES for methanol;1-[4-[4-[(4-methylpiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-N-methylsulfanylethanamine is CO.CSNC(C)c1ccc(-c2c[nH]c3nccc(OCC4(C)CCNCC4)c23)cc1.
What is the InChIKey of methanol;1-[4-[4-[(4-methylpiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-N-methylsulfanylethanamine?
The InChIKey is PBQPYGBLMNVDRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4OS.CH4O/c1-16(27-29-3)17-4-6-18(7-5-17)19-14-26-22-21(19)20(8-11-25-22)28-15-23(2)9-12-24-13-10-23;1-2/h4-8,11,14,16,24,27H,9-10,12-13,15H2,1-3H3,(H,25,26);2H,1H3.
What are the key properties of methanol;1-[4-[4-[(4-methylpiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-N-methylsulfanylethanamine?
methanol;1-[4-[4-[(4-methylpiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-N-methylsulfanylethanamine has a molecular weight of 442.63 g/mol, XLogP of 4.54, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;1-[4-[4-[(4-methylpiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-N-methylsulfanylethanamine is sourced from PubChem (CID 153397533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).