1,3-benzodioxole;N-methyl-N-[2-[(3R)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]formamide

C23H25N3O4 — CID 142191154

IUPAC1,3-benzodioxole;N-methyl-N-[2-[(3R)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]formamide
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)CN1C(=O)CN(C)C=O.c1ccc2c(c1)OCO2
InChIInChI=1S/C16H19N3O2.C7H6O2/c1-11-7-13-12-5-3-4-6-14(12)17-15(13)8-19(11)16(21)9-18(2)10-20;1-2-4-7-6(3-1)8-5-9-7/h3-6,10-11,17H,7-9H2,1-2H3;1-4H,5H2/t11-;/m1./s1
InChIKeyGVAVHKVFZDFODV-RFVHGSKJSA-N
MW407.47 g/mol
LogP2.94
Rot. Bonds3

About 1,3-benzodioxole;N-methyl-N-[2-[(3R)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]formamide

1,3-benzodioxole;N-methyl-N-[2-[(3R)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]formamide (PubChem CID 142191154) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is 1,3-benzodioxole;N-methyl-N-[2-[(3R)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]formamide.

Molecular Properties

Compound Name1,3-benzodioxole;N-methyl-N-[2-[(3R)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]formamide
PubChem CID142191154
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Name1,3-benzodioxole;N-methyl-N-[2-[(3R)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]formamide
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)CN1C(=O)CN(C)C=O.c1ccc2c(c1)OCO2
InChIInChI=1S/C16H19N3O2.C7H6O2/c1-11-7-13-12-5-3-4-6-14(12)17-15(13)8-19(11)16(21)9-18(2)10-20;1-2-4-7-6(3-1)8-5-9-7/h3-6,10-11,17H,7-9H2,1-2H3;1-4H,5H2/t11-;/m1./s1
InChIKeyGVAVHKVFZDFODV-RFVHGSKJSA-N
XLogP2.94
TPSA74.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-acetyl-N-butyl-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 130265571
(3S)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 170727866
N-[2-[(1R)-1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]-N-methylacetamide
CID 143445401
(3R)-2-cyclobutyl-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 154987704
methyl (3S)-2-(2-morpholin-4-ium-4-ylacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 7088329
2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 130330595
1,3-benzodioxol-5-yl(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 110867184
methyl (3S)-2-[2-[(2R)-2-methylpiperidin-1-yl]acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 7001060
1,1-difluoro-2-(3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanamine
CID 174310707
(3R)-3-methyl-2-(3,3,3-trifluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 121427754
4,4-dideuterio-3,9-dihydro-1H-pyrido[3,4-b]indole-2,3-dicarboxylic acid
CID 175928782
methyl (3S)-2-(propan-2-ylcarbamoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 57395527

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxole;N-methyl-N-[2-[(3R)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]formamide?
The IUPAC name of 1,3-benzodioxole;N-methyl-N-[2-[(3R)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]formamide (CID 142191154) is 1,3-benzodioxole;N-methyl-N-[2-[(3R)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]formamide.
What is the SMILES notation for 1,3-benzodioxole;N-methyl-N-[2-[(3R)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]formamide?
The canonical SMILES for 1,3-benzodioxole;N-methyl-N-[2-[(3R)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]formamide is C[C@@H]1Cc2c([nH]c3ccccc23)CN1C(=O)CN(C)C=O.c1ccc2c(c1)OCO2.
What is the InChIKey of 1,3-benzodioxole;N-methyl-N-[2-[(3R)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]formamide?
The InChIKey is GVAVHKVFZDFODV-RFVHGSKJSA-N. The full InChI is InChI=1S/C16H19N3O2.C7H6O2/c1-11-7-13-12-5-3-4-6-14(12)17-15(13)8-19(11)16(21)9-18(2)10-20;1-2-4-7-6(3-1)8-5-9-7/h3-6,10-11,17H,7-9H2,1-2H3;1-4H,5H2/t11-;/m1./s1.
What are the key properties of 1,3-benzodioxole;N-methyl-N-[2-[(3R)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]formamide?
1,3-benzodioxole;N-methyl-N-[2-[(3R)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]formamide has a molecular weight of 407.47 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxole;N-methyl-N-[2-[(3R)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]formamide is sourced from PubChem (CID 142191154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).