(1S,3S)-2-benzyl-1-(2,2-dimethoxyethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide

C23H27N3O3 — CID 15674755

IUPAC(1S,3S)-2-benzyl-1-(2,2-dimethoxyethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide
SMILESCOC(C[C@H]1c2[nH]c3ccccc3c2C[C@@H](C(N)=O)N1Cc1ccccc1)OC
InChIInChI=1S/C23H27N3O3/c1-28-21(29-2)13-19-22-17(16-10-6-7-11-18(16)25-22)12-20(23(24)27)26(19)14-15-8-4-3-5-9-15/h3-11,19-21,25H,12-14H2,1-2H3,(H2,24,27)/t19-,20-/m0/s1
InChIKeyCVCYVLBCADGZLL-PMACEKPBSA-N
MW393.49 g/mol
LogP3.13
Rot. Bonds7

About (1S,3S)-2-benzyl-1-(2,2-dimethoxyethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide

(1S,3S)-2-benzyl-1-(2,2-dimethoxyethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide (PubChem CID 15674755) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is (1S,3S)-2-benzyl-1-(2,2-dimethoxyethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide.

Molecular Properties

Compound Name(1S,3S)-2-benzyl-1-(2,2-dimethoxyethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide
PubChem CID15674755
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Name(1S,3S)-2-benzyl-1-(2,2-dimethoxyethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide
SMILESCOC(C[C@H]1c2[nH]c3ccccc3c2C[C@@H](C(N)=O)N1Cc1ccccc1)OC
InChIInChI=1S/C23H27N3O3/c1-28-21(29-2)13-19-22-17(16-10-6-7-11-18(16)25-22)12-20(23(24)27)26(19)14-15-8-4-3-5-9-15/h3-11,19-21,25H,12-14H2,1-2H3,(H2,24,27)/t19-,20-/m0/s1
InChIKeyCVCYVLBCADGZLL-PMACEKPBSA-N
XLogP3.13
TPSA80.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (1S,3R)-2-benzyl-1-(1,3-dithian-2-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 15384909
ethyl (1S,3S)-2-benzyl-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 42598089
4-[1-(2,2-dimethoxyethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-2-one
CID 23239772
methyl (2S,3aS,10aR)-1-benzyl-3,3a,4,9,10,10a-hexahydro-2H-pyrrolo[2,3-b]carbazole-2-carboxylate
CID 102390639
methyl 1-methyl-2-oxido-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 141093610
(3S)-2-benzyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
CID 57400765
methyl (1R,3S)-1-(2,2-diphenylethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 102026942
tert-butyl (2S,8S)-5-benzyl-4,6-dioxo-5,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-8-carboxylate
CID 15453576
methyl 2-(2-chloroacetyl)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 118884654
methyl (2R,5S)-1-benzyl-5-carbamoylpyrrolidine-2-carboxylate
CID 57408622
methyl 1,2,3,4-tetrahydrocyclopenta[b]indole-2-carboxylate
CID 102568781
methyl (1S,3S)-2-methyl-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 101158505

Frequently Asked Questions

What is the IUPAC name of (1S,3S)-2-benzyl-1-(2,2-dimethoxyethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide?
The IUPAC name of (1S,3S)-2-benzyl-1-(2,2-dimethoxyethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide (CID 15674755) is (1S,3S)-2-benzyl-1-(2,2-dimethoxyethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide.
What is the SMILES notation for (1S,3S)-2-benzyl-1-(2,2-dimethoxyethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide?
The canonical SMILES for (1S,3S)-2-benzyl-1-(2,2-dimethoxyethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide is COC(C[C@H]1c2[nH]c3ccccc3c2C[C@@H](C(N)=O)N1Cc1ccccc1)OC.
What is the InChIKey of (1S,3S)-2-benzyl-1-(2,2-dimethoxyethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide?
The InChIKey is CVCYVLBCADGZLL-PMACEKPBSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-28-21(29-2)13-19-22-17(16-10-6-7-11-18(16)25-22)12-20(23(24)27)26(19)14-15-8-4-3-5-9-15/h3-11,19-21,25H,12-14H2,1-2H3,(H2,24,27)/t19-,20-/m0/s1.
What are the key properties of (1S,3S)-2-benzyl-1-(2,2-dimethoxyethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide?
(1S,3S)-2-benzyl-1-(2,2-dimethoxyethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide has a molecular weight of 393.49 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S)-2-benzyl-1-(2,2-dimethoxyethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide is sourced from PubChem (CID 15674755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).