methyl 2-[6-[[2-methoxy-4-(2-methylpropyl)phenyl]methoxy]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]acetate

C26H32N2O4 — CID 66899737

IUPACmethyl 2-[6-[[2-methoxy-4-(2-methylpropyl)phenyl]methoxy]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]acetate
SMILESCOC(=O)CC1NCCc2c1[nH]c1ccc(OCc3ccc(CC(C)C)cc3OC)cc21
InChIInChI=1S/C26H32N2O4/c1-16(2)11-17-5-6-18(24(12-17)30-3)15-32-19-7-8-22-21(13-19)20-9-10-27-23(26(20)28-22)14-25(29)31-4/h5-8,12-13,16,23,27-28H,9-11,14-15H2,1-4H3
InChIKeyKOGBLTPCRZEHPX-UHFFFAOYSA-N
MW436.55 g/mol
LogP4.70
Rot. Bonds8

About methyl 2-[6-[[2-methoxy-4-(2-methylpropyl)phenyl]methoxy]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]acetate

methyl 2-[6-[[2-methoxy-4-(2-methylpropyl)phenyl]methoxy]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]acetate (PubChem CID 66899737) has the molecular formula C26H32N2O4 and a molecular weight of 436.55 g/mol. Its IUPAC name is methyl 2-[6-[[2-methoxy-4-(2-methylpropyl)phenyl]methoxy]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-[[2-methoxy-4-(2-methylpropyl)phenyl]methoxy]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]acetate
PubChem CID66899737
Molecular FormulaC26H32N2O4
Molecular Weight436.55 g/mol
Exact Mass436.24
IUPAC Namemethyl 2-[6-[[2-methoxy-4-(2-methylpropyl)phenyl]methoxy]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]acetate
SMILESCOC(=O)CC1NCCc2c1[nH]c1ccc(OCc3ccc(CC(C)C)cc3OC)cc21
InChIInChI=1S/C26H32N2O4/c1-16(2)11-17-5-6-18(24(12-17)30-3)15-32-19-7-8-22-21(13-19)20-9-10-27-23(26(20)28-22)14-25(29)31-4/h5-8,12-13,16,23,27-28H,9-11,14-15H2,1-4H3
InChIKeyKOGBLTPCRZEHPX-UHFFFAOYSA-N
XLogP4.70
TPSA72.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze methyl 2-[6-[[2-methoxy-4-(2-methylpropyl)phenyl]methoxy]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]acetate with MolForge

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Related Compounds

2-[(1S)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]acetic acid
CID 7038452
1-(2-methoxy-2-oxoethyl)-6-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]methoxy]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylic acid
CID 66852361
4-[(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)methyl]benzene-1,2-diol
CID 3053665
1-(3-methoxy-2-phenylmethoxyphenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4559336
N-[4-[[2-methoxy-5-(6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]methoxy]phenyl]-N-oxidohydroxylamine
CID 163132941
6-ethoxy-1-(2,4,5-trimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3583732
1-(4-methoxy-2,3,6-trimethylphenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3995725
(1S)-1-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 1426984
1-(5-tert-butyl-2-methoxyphenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3921750
methyl 2-[7-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetate
CID 67250606
1-[(3-methoxy-4-methylphenyl)methyl]-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride
CID 161157060
6-methoxy-1-(2,4,5-trimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3481169

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[[2-methoxy-4-(2-methylpropyl)phenyl]methoxy]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]acetate?
The IUPAC name of methyl 2-[6-[[2-methoxy-4-(2-methylpropyl)phenyl]methoxy]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]acetate (CID 66899737) is methyl 2-[6-[[2-methoxy-4-(2-methylpropyl)phenyl]methoxy]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]acetate.
What is the SMILES notation for methyl 2-[6-[[2-methoxy-4-(2-methylpropyl)phenyl]methoxy]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]acetate?
The canonical SMILES for methyl 2-[6-[[2-methoxy-4-(2-methylpropyl)phenyl]methoxy]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]acetate is COC(=O)CC1NCCc2c1[nH]c1ccc(OCc3ccc(CC(C)C)cc3OC)cc21.
What is the InChIKey of methyl 2-[6-[[2-methoxy-4-(2-methylpropyl)phenyl]methoxy]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]acetate?
The InChIKey is KOGBLTPCRZEHPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O4/c1-16(2)11-17-5-6-18(24(12-17)30-3)15-32-19-7-8-22-21(13-19)20-9-10-27-23(26(20)28-22)14-25(29)31-4/h5-8,12-13,16,23,27-28H,9-11,14-15H2,1-4H3.
What are the key properties of methyl 2-[6-[[2-methoxy-4-(2-methylpropyl)phenyl]methoxy]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]acetate?
methyl 2-[6-[[2-methoxy-4-(2-methylpropyl)phenyl]methoxy]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]acetate has a molecular weight of 436.55 g/mol, XLogP of 4.70, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-[[2-methoxy-4-(2-methylpropyl)phenyl]methoxy]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]acetate is sourced from PubChem (CID 66899737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).