methyl (1S,3S)-1-(1,3-benzodioxol-5-yl)-2-[2-(methylamino)acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate

C23H23N3O5 — CID 155239878

IUPACmethyl (1S,3S)-1-(1,3-benzodioxol-5-yl)-2-[2-(methylamino)acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
SMILESCNCC(=O)N1[C@@H](c2ccc3c(c2)OCO3)c2[nH]c3ccccc3c2C[C@H]1C(=O)OC
InChIInChI=1S/C23H23N3O5/c1-24-11-20(27)26-17(23(28)29-2)10-15-14-5-3-4-6-16(14)25-21(15)22(26)13-7-8-18-19(9-13)31-12-30-18/h3-9,17,22,24-25H,10-12H2,1-2H3/t17-,22-/m0/s1
InChIKeyRWXZBJIVTZKYFX-JTSKRJEESA-N
MW421.45 g/mol
LogP2.13
Rot. Bonds4

About methyl (1S,3S)-1-(1,3-benzodioxol-5-yl)-2-[2-(methylamino)acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate

methyl (1S,3S)-1-(1,3-benzodioxol-5-yl)-2-[2-(methylamino)acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate (PubChem CID 155239878) has the molecular formula C23H23N3O5 and a molecular weight of 421.45 g/mol. Its IUPAC name is methyl (1S,3S)-1-(1,3-benzodioxol-5-yl)-2-[2-(methylamino)acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3S)-1-(1,3-benzodioxol-5-yl)-2-[2-(methylamino)acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
PubChem CID155239878
Molecular FormulaC23H23N3O5
Molecular Weight421.45 g/mol
Exact Mass421.16
IUPAC Namemethyl (1S,3S)-1-(1,3-benzodioxol-5-yl)-2-[2-(methylamino)acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
SMILESCNCC(=O)N1[C@@H](c2ccc3c(c2)OCO3)c2[nH]c3ccccc3c2C[C@H]1C(=O)OC
InChIInChI=1S/C23H23N3O5/c1-24-11-20(27)26-17(23(28)29-2)10-15-14-5-3-4-6-16(14)25-21(15)22(26)13-7-8-18-19(9-13)31-12-30-18/h3-9,17,22,24-25H,10-12H2,1-2H3/t17-,22-/m0/s1
InChIKeyRWXZBJIVTZKYFX-JTSKRJEESA-N
XLogP2.13
TPSA92.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-(1,3-benzodioxol-5-yl)-2-(3-chloropropanoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 165429003
methyl 1-(1,3-benzodioxol-5-yl)-2-[2-(dipropylamino)acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 132605506
methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2-(2,2,2-trichloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 175673437
methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2-(3-phenylprop-2-enoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 91502675
methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2-[2-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentoxy)acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 177399567
methyl 1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-7-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 53237233
benzyl (4R)-4-[(1R,3R)-1-(1,3-benzodioxol-5-yl)-3-methoxycarbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]-1,3-oxazolidine-3-carboxylate
CID 58619978
(1R,3R)-1-(1,3-benzodioxol-5-yl)-2-[2-(dipropylamino)acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
CID 175015002
methyl (1S,3S)-2-(2-chloroacetyl)-1-(3,4-dichlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 50940696
methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-8-phenylmethoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 59120492
methyl (6R,11aR)-6-(1,3-benzodioxol-5-yl)-11-hydroxy-8-oxo-6,9,10,11,11a,12-hexahydro-5H-indolo[3,2-b]quinolizine-10-carboxylate
CID 10296596
methyl (1R,3R)-2-(2-chloroacetyl)-1-(3,4-diacetyloxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 59087893

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3S)-1-(1,3-benzodioxol-5-yl)-2-[2-(methylamino)acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of methyl (1S,3S)-1-(1,3-benzodioxol-5-yl)-2-[2-(methylamino)acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate (CID 155239878) is methyl (1S,3S)-1-(1,3-benzodioxol-5-yl)-2-[2-(methylamino)acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for methyl (1S,3S)-1-(1,3-benzodioxol-5-yl)-2-[2-(methylamino)acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for methyl (1S,3S)-1-(1,3-benzodioxol-5-yl)-2-[2-(methylamino)acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate is CNCC(=O)N1[C@@H](c2ccc3c(c2)OCO3)c2[nH]c3ccccc3c2C[C@H]1C(=O)OC.
What is the InChIKey of methyl (1S,3S)-1-(1,3-benzodioxol-5-yl)-2-[2-(methylamino)acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The InChIKey is RWXZBJIVTZKYFX-JTSKRJEESA-N. The full InChI is InChI=1S/C23H23N3O5/c1-24-11-20(27)26-17(23(28)29-2)10-15-14-5-3-4-6-16(14)25-21(15)22(26)13-7-8-18-19(9-13)31-12-30-18/h3-9,17,22,24-25H,10-12H2,1-2H3/t17-,22-/m0/s1.
What are the key properties of methyl (1S,3S)-1-(1,3-benzodioxol-5-yl)-2-[2-(methylamino)acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
methyl (1S,3S)-1-(1,3-benzodioxol-5-yl)-2-[2-(methylamino)acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate has a molecular weight of 421.45 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3S)-1-(1,3-benzodioxol-5-yl)-2-[2-(methylamino)acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 155239878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).