methyl 1-[2-[3-[(dimethylamino)methyl]phenoxy]ethyl]indole-6-carboxylate;methyl 1-[2-(3-formylphenoxy)ethyl]indole-6-carboxylate;N-methylmethanamine

C42H48N4O7 — CID 158788090

IUPACmethyl 1-[2-[3-[(dimethylamino)methyl]phenoxy]ethyl]indole-6-carboxylate;methyl 1-[2-(3-formylphenoxy)ethyl]indole-6-carboxylate;N-methylmethanamine
SMILESCNC.COC(=O)c1ccc2ccn(CCOc3cccc(C=O)c3)c2c1.COC(=O)c1ccc2ccn(CCOc3cccc(CN(C)C)c3)c2c1
InChIInChI=1S/C21H24N2O3.C19H17NO4.C2H7N/c1-22(2)15-16-5-4-6-19(13-16)26-12-11-23-10-9-17-7-8-18(14-20(17)23)21(24)25-3;1-23-19(22)16-6-5-15-7-8-20(18(15)12-16)9-10-24-17-4-2-3-14(11-17)13-21;1-3-2/h4-10,13-14H,11-12,15H2,1-3H3;2-8,11-13H,9-10H2,1H3;3H,1-2H3
InChIKeyIRXYBAOMPDYFJR-UHFFFAOYSA-N
MW720.87 g/mol
LogP6.72
Rot. Bonds13

About methyl 1-[2-[3-[(dimethylamino)methyl]phenoxy]ethyl]indole-6-carboxylate;methyl 1-[2-(3-formylphenoxy)ethyl]indole-6-carboxylate;N-methylmethanamine

methyl 1-[2-[3-[(dimethylamino)methyl]phenoxy]ethyl]indole-6-carboxylate;methyl 1-[2-(3-formylphenoxy)ethyl]indole-6-carboxylate;N-methylmethanamine (PubChem CID 158788090) has the molecular formula C42H48N4O7 and a molecular weight of 720.87 g/mol. Its IUPAC name is methyl 1-[2-[3-[(dimethylamino)methyl]phenoxy]ethyl]indole-6-carboxylate;methyl 1-[2-(3-formylphenoxy)ethyl]indole-6-carboxylate;N-methylmethanamine.

Molecular Properties

Compound Namemethyl 1-[2-[3-[(dimethylamino)methyl]phenoxy]ethyl]indole-6-carboxylate;methyl 1-[2-(3-formylphenoxy)ethyl]indole-6-carboxylate;N-methylmethanamine
PubChem CID158788090
Molecular FormulaC42H48N4O7
Molecular Weight720.87 g/mol
Exact Mass720.35
IUPAC Namemethyl 1-[2-[3-[(dimethylamino)methyl]phenoxy]ethyl]indole-6-carboxylate;methyl 1-[2-(3-formylphenoxy)ethyl]indole-6-carboxylate;N-methylmethanamine
SMILESCNC.COC(=O)c1ccc2ccn(CCOc3cccc(C=O)c3)c2c1.COC(=O)c1ccc2ccn(CCOc3cccc(CN(C)C)c3)c2c1
InChIInChI=1S/C21H24N2O3.C19H17NO4.C2H7N/c1-22(2)15-16-5-4-6-19(13-16)26-12-11-23-10-9-17-7-8-18(14-20(17)23)21(24)25-3;1-23-19(22)16-6-5-15-7-8-20(18(15)12-16)9-10-24-17-4-2-3-14(11-17)13-21;1-3-2/h4-10,13-14H,11-12,15H2,1-3H3;2-8,11-13H,9-10H2,1H3;3H,1-2H3
InChIKeyIRXYBAOMPDYFJR-UHFFFAOYSA-N
XLogP6.72
TPSA113.26 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500720.87
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-[2-[3-(methylaminomethyl)phenoxy]ethyl]indole-6-carboxylate
CID 170703946
methyl 1-[2-(4-fluorophenoxy)ethyl]indole-6-carboxylate
CID 5191010
methyl 1-[2-(4-chloro-3-methylphenoxy)ethyl]indole-6-carboxylate
CID 4985597
methyl 4-[2-(3-formylphenoxy)ethoxy]benzoate
CID 18526173
1-[2-[3-[[2-[2-(3-cyclopentylpropoxy)ethoxy]ethyl-methylamino]methyl]phenoxy]ethyl]-N-hydroxyindole-6-carboxamide
CID 170703879
methyl 1-ethylindole-6-carboxylate
CID 22467242
1-[2-(2-methoxyethoxy)ethyl]indole-6-carbaldehyde
CID 102911359
methyl 1-[2-(dimethylamino)ethyl]indole-5-carboxylate
CID 118096526
methyl 1-(2-methoxyethyl)indole-5-carboxylate
CID 67169484
methyl 1-[[3-(methanesulfonamido)phenyl]methyl]indole-6-carboxylate
CID 69453700
3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzaldehyde
CID 87722471
1-(4-methoxybutyl)indole-6-carbaldehyde
CID 102910948

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[3-[(dimethylamino)methyl]phenoxy]ethyl]indole-6-carboxylate;methyl 1-[2-(3-formylphenoxy)ethyl]indole-6-carboxylate;N-methylmethanamine?
The IUPAC name of methyl 1-[2-[3-[(dimethylamino)methyl]phenoxy]ethyl]indole-6-carboxylate;methyl 1-[2-(3-formylphenoxy)ethyl]indole-6-carboxylate;N-methylmethanamine (CID 158788090) is methyl 1-[2-[3-[(dimethylamino)methyl]phenoxy]ethyl]indole-6-carboxylate;methyl 1-[2-(3-formylphenoxy)ethyl]indole-6-carboxylate;N-methylmethanamine.
What is the SMILES notation for methyl 1-[2-[3-[(dimethylamino)methyl]phenoxy]ethyl]indole-6-carboxylate;methyl 1-[2-(3-formylphenoxy)ethyl]indole-6-carboxylate;N-methylmethanamine?
The canonical SMILES for methyl 1-[2-[3-[(dimethylamino)methyl]phenoxy]ethyl]indole-6-carboxylate;methyl 1-[2-(3-formylphenoxy)ethyl]indole-6-carboxylate;N-methylmethanamine is CNC.COC(=O)c1ccc2ccn(CCOc3cccc(C=O)c3)c2c1.COC(=O)c1ccc2ccn(CCOc3cccc(CN(C)C)c3)c2c1.
What is the InChIKey of methyl 1-[2-[3-[(dimethylamino)methyl]phenoxy]ethyl]indole-6-carboxylate;methyl 1-[2-(3-formylphenoxy)ethyl]indole-6-carboxylate;N-methylmethanamine?
The InChIKey is IRXYBAOMPDYFJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3.C19H17NO4.C2H7N/c1-22(2)15-16-5-4-6-19(13-16)26-12-11-23-10-9-17-7-8-18(14-20(17)23)21(24)25-3;1-23-19(22)16-6-5-15-7-8-20(18(15)12-16)9-10-24-17-4-2-3-14(11-17)13-21;1-3-2/h4-10,13-14H,11-12,15H2,1-3H3;2-8,11-13H,9-10H2,1H3;3H,1-2H3.
What are the key properties of methyl 1-[2-[3-[(dimethylamino)methyl]phenoxy]ethyl]indole-6-carboxylate;methyl 1-[2-(3-formylphenoxy)ethyl]indole-6-carboxylate;N-methylmethanamine?
methyl 1-[2-[3-[(dimethylamino)methyl]phenoxy]ethyl]indole-6-carboxylate;methyl 1-[2-(3-formylphenoxy)ethyl]indole-6-carboxylate;N-methylmethanamine has a molecular weight of 720.87 g/mol, XLogP of 6.72, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[3-[(dimethylamino)methyl]phenoxy]ethyl]indole-6-carboxylate;methyl 1-[2-(3-formylphenoxy)ethyl]indole-6-carboxylate;N-methylmethanamine is sourced from PubChem (CID 158788090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).