(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-(3,4,5-trimethoxyphenyl)methanone

C22H24N2O5 — CID 113090192

IUPAC(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1ccc2[nH]c3c(c2c1)CCN(C(=O)c1cc(OC)c(OC)c(OC)c1)C3
InChIInChI=1S/C22H24N2O5/c1-26-14-5-6-17-16(11-14)15-7-8-24(12-18(15)23-17)22(25)13-9-19(27-2)21(29-4)20(10-13)28-3/h5-6,9-11,23H,7-8,12H2,1-4H3
InChIKeyQRWROTAXARJTKC-UHFFFAOYSA-N
MW396.44 g/mol
LogP3.40
Rot. Bonds5

About (6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-(3,4,5-trimethoxyphenyl)methanone

(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 113090192) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is (6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-(3,4,5-trimethoxyphenyl)methanone
PubChem CID113090192
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Name(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1ccc2[nH]c3c(c2c1)CCN(C(=O)c1cc(OC)c(OC)c(OC)c1)C3
InChIInChI=1S/C22H24N2O5/c1-26-14-5-6-17-16(11-14)15-7-8-24(12-18(15)23-17)22(25)13-9-19(27-2)21(29-4)20(10-13)28-3/h5-6,9-11,23H,7-8,12H2,1-4H3
InChIKeyQRWROTAXARJTKC-UHFFFAOYSA-N
XLogP3.40
TPSA73.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-(2-methylphenyl)methanone
CID 113090173
1,3-benzodioxol-5-yl-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 113090206
1-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-(4-methylphenoxy)ethanone
CID 113090208
(3-methoxyphenyl)-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 11594688
(4-fluorophenyl)-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 4909744
(4,6-dimethoxy-1H-indol-2-yl)-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 46970719
(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5,6,7-trimethoxy-1-methylindol-2-yl)methanone
CID 42506820
(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(3-chloro-4,5-dimethoxyphenyl)methanone
CID 30858360
(4,7-dimethoxy-1H-indol-2-yl)-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 71826365
(3,4-dimethoxyphenyl)-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 4839273
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 71753425
8-methoxy-N-propan-2-yl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxamide
CID 113089350

Frequently Asked Questions

What is the IUPAC name of (6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of (6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-(3,4,5-trimethoxyphenyl)methanone (CID 113090192) is (6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for (6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for (6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-(3,4,5-trimethoxyphenyl)methanone is COc1ccc2[nH]c3c(c2c1)CCN(C(=O)c1cc(OC)c(OC)c(OC)c1)C3.
What is the InChIKey of (6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is QRWROTAXARJTKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-26-14-5-6-17-16(11-14)15-7-8-24(12-18(15)23-17)22(25)13-9-19(27-2)21(29-4)20(10-13)28-3/h5-6,9-11,23H,7-8,12H2,1-4H3.
What are the key properties of (6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-(3,4,5-trimethoxyphenyl)methanone?
(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 396.44 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 113090192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).